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Dipartimento di Scienze e Metodi dell'Ingegneria

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2023 - Effects of LED Lights and New Long-Term-Release Fertilizers on Lettuce Growth: A Contribution for Sustainable Horticulture [Articolo su rivista]
Sgarbi, Elisabetta; Santunione, Giulia; Barbieri, Francesco; Montorsi, Monia; Lancellotti, Isabella; Barbieri, Luisa

The horticulture sector has been directed by European guidelines to improve its practices related to environmental sustainability. Moreover, the practice of horticulture in urban areas is increasing since it provides fresh products that are locally produced. At the same time, horticulture needs to implement circular economy approaches and energy-efficient models. Therefore, to address these issues, this study investigated the effects of an integrated fertilizer-box-based cultivation system equipped with LED lights and coated porous inorganic materials (C-PIMs), which was applied as fertilizer, on Lactuca sativa L. growth. Two different types of lightweight aggregates were formulated considering agri-food and post-consumer waste, and they were enriched with potassium and phosphorus. Involving waste in the process was part of their valorization in the circular economy. Using PIMs as fertilizers enabled the controlled release of nutrients over time. The tests were carried out in controlled conditions using two LED lighting systems capable of changing their light spectrum according to the growth phases of the plants. The effects of two different lighting schemes on the growth of lettuce plants, in combination with different amounts of aggregates, were studied. The results showed that increasing the amount of C-PIMs statistically improved the lettuce growth in terms of dry biomass production (+60% and +34% for two different types of PIM application) when the plants were exposed to the first LED scheme (LED-1). Plant height and leaf areas significantly increased when exposed to the second LED scheme (LED-2), in combination with the presence of C-PIMs in the soil. The analysis of the heavy metal contents in the lettuce leaves and the soil at the end of the test revealed that these elements remained significantly below the legislated thresholds. The experimental achievements of this study identified a new approach to improve the environmental sustainability of horticulture, especially in an urban/domestic context.

2023 - Quantitative Calculation of the Most Efficient LED Light Combinations at Specific Growth Stages for Basil Indoor Horticulture: Modeling through Design of Experiments [Articolo su rivista]
Barbi, Silvia; Barbieri, Francesco; Taurino, Claudia GERARDO; Bertacchini, Alessandro; Montorsi, Monia

Indoor farms are a promising way to obtain vegetables in standard quantity and quality. As opposed to previous studies, this study attempts to calculate optimized LED light conditions for different growth stages (five-days time step) of basil (Ocimum basilicum) to enhance its indoor growth through a statistical approach. Design of Experiments (DoE) was used to plan a limited number of experiments (20) and to calculate quantitatively the effect of different light recipes on four responses: the number of plants, their height, the Leaf Area Index, and the amount of water used. Different proportions (from 25% to 77%) of Hyper Red (660 nm) and Deep Blue (451 nm), intensities in terms of LEDs–plant distance (60, 70 and 80 cm), and the addition of Warm White (3000 K) LEDs were considered as independent variables. The obtained models suggest that a light recipe tailored for every growth step in the plant’s life is beneficial. Appropriate LEDs must be carefully chosen at the beginning of growth, whereas distance becomes relevant at the end. This is confirmed by the results analysis carried out at the end of an additional growth test where the optimal light recipe extracted from the DoE’s results were used.

2022 - Effects of Different LED Light Recipes and NPK Fertilizers on Basil Cultivation for Automated and Integrated Horticulture Methods [Capitolo/Saggio]
Barbi, Silvia; Barbieri, Francesco; Bertacchini, Alessandro; Barbieri, Luisa; Montorsi, Monia

2022 - Phase Change Material Evolution in Thermal Energy Storage Systems for the Building Sector, with a Focus on Ground-Coupled Heat Pumps [Articolo su rivista]
Barbi, Silvia; Barbieri, Francesco; Marinelli, Simona; Rimini, Bianca; Merchiori, Sebastiano; Bottarelli, Michele; Montorsi, Monia

The building sector is responsible for a third of the global energy consumption and a quarter of greenhouse gas emissions. Phase change materials (PCMs) have shown high potential for latent thermal energy storage (LTES) through their integration in building materials, with the aim of enhancing the efficient use of energy. Although research on PCMs began decades ago, this technology is still far from being widespread. This work analyses the main contributions to the employment of PCMs in the building sector, to better understand the motivations behind the restricted employment of PCM-based LTES technologies. The main research and review studies are critically discussed, focusing on: strategies used to regulate indoor thermal conditions, the variation of mechanical properties in PCMs-based mortars and cements, and applications with ground-coupled heat pumps. The employment of materials obtained from wastes and natural sources was also taken in account as a possible key to developing composite materials with good performance and sustainability at the same time. As a result, the integration of PCMs in LTES is still in its early stages, but reveals high potential for employment in the building sector, thanks to the continuous design improvement and optimization driven by high-performance materials and a new way of coupling with tailored envelopes.

2022 - Rare Earth and Transition Metal Containing Glasses [Capitolo/Saggio]
Du, Jincheng; Montorsi, Monia; Barbi, Silvia; Lu, Xiaonan

Transition metal (TM) and rare earth (RE) ions have been incorporated into many glass systems such as silicate, phosphate, and borosilicate-based oxide glasses, as well as in halide and chalcogenide glasses, that find applications ranging from optical, photonic, and magnetic devices, solid-state battery, to nuclear waste disposal. Understanding the structural role of RE and TM in these glasses can help to develop glass compositions for targeted applications with either high-optical emission efficiency, electrical conductivity, or chemical durability. In this chapter, we first provide a general introduction of the applications and structural features of RE and TM in glasses, then the critical aspects of molecular dynamics (MD) simulations of these glasses such as interatomic potentials, structural analysis tools to study RE and TM ions in glasses and their clustering behaviors, Quantitative Structure–Property Analysis (QSPR), diffusion and dynamic property calculations, and electronic structure calculations to understand electronic defects such as charge trapping and radiation effects are introduced. Three representative case studies are presented: the first one is on MD simulations of erbium- and europium-doped silica and silicate glasses, as well as cerium doped aluminophosphate glasses, that revealed the effect of glass composition on RE ion local structure and clustering behavior. Electronic structure calculations of cerium-doped glass show how the existence of multioxidation states help to mediate radiation-induced damages caused by excited electron–hole pairs was also discussed. The second one focuses on alkali vanadophosphate glasses where the existence of two vanadium oxidation states help to provide electronic conduction in the glasses while alkali ions provide ionic conduction. MD simulations were used to understand vanadium environments and other structural aspects in the phosphate glasses, as well as the ionic transport behaviors of alkali ions. The third case study is on zirconium-containing borosilicate and aluminosilicate glasses that find wide applications in nuclear waste disposal. MD simulations help to provide structural details of zirconium ions that are validated by diffraction and EXAFS spectra. The structural information was used to interpret changes of mechanical properties and chemical durability by using QSPR and other analyses-based MD-generated structure models.

2022 - Statistical Optimization of a Hyper Red, Deep Blue, and White LEDs Light Combination for Controlled Basil Horticulture [Capitolo/Saggio]
Barbi, Silvia; Barbieri, Francesco; Bertacchini, Alessandro; Montorsi, Monia

2022 - Statistical optimization of a sustainable fertilizer composition based on black soldier fly larvae as source of nitrogen [Articolo su rivista]
Barbi, Silvia; Montorsi, Monia; Maistrello, Lara; Caldironi, Matteo; Barbieri, Luisa

In the present work, a statistical optimization of a sustainable coating for core–shell NPK (Nitrogen–Phosphorus–Potassium) fertilizers was investigated. The environmental green coating was enriched in nitrogen using a biomass and renewable source, namely the nitrogen rich fraction of black soldier fly larvae (BSFL) (Hermetia Illucens, Diptera: Stratiomyidae) reared on vegetable waste. A rational approach was proposed with the aim of calculating the best formulation of the coating, considering both its manufacturing behavior, such as adhesion to the core, and its physical properties, such as homogeneity or plasticity. From a circular economy perspective, together with the nitrogen-rich fraction from BSFL (from 51 to 90 wt.%), water and glycerol were considered for the coating formulation in different proportion: from 10 to 32 wt.% and from 0 to 17 wt.% respectively. The Design of Experiments technique was implemented to limit the total number of tests for the coating formulation (18 tests). ANOVA was employed, with the aim of obtaining mathematical models to derive a better precise and objective formulation. The results show that the use of glycerol can be avoided, as well as only a limited amount of water (11 wt.%) is necessary to obtain an optimized coating formulation, thereafter, satisfying the more relevant technological and physical properties for the coating manufacturing

2021 - Circular design options for wearables integrated sportswear to be employed in adverse outdoor conditions [Relazione in Atti di Convegno]
Butturi, M. A.; Barbi, S.; Marinelli, S.; Montorsi, M.; Gamberini, R.

The fashion industry is increasingly committed in improving the sustainability and circularity of its products in a perspective strongly oriented towards technological innovation. To meet these goals, several strategies are used, mainly focusing on product design and production processes. The study of materials suitable for reuse and recycle, the “design for disassembly” of garments, the setup of reverse supply chain to recover the products, and the raising of consumers’ awareness and involvement are some of the most challenging strategies. In this perspective, smart textiles and wearable technologies put together the issues of both the fashion and electronic industry, through a wide range of possible integration strategies, increasing the complexity of the circular system to be designed. Sportswear represents an ideal context to develop wearable technologies, having a target of customers interested in technological innovations and willing to spend more efforts for increasing their performances and safety. Starting from an in-depth analysis of the available literature on the topic, this study aims at analyzing and discussing the possible design strategies for the development of circular wearable technologies, presenting a brief case study on the integration of wearables into a sport shirt, specially designed to increase cyclists and runners’ safety, including athletes with disability, in adverse environmental conditions. The various options are discussed taking into account the different stakeholders’ view, namely the technology developers, the electronic and fashion manufacturers, the fashion retailers and the end users’ needs and objectives. Lastly, an application framework to support the industrialization of the considered smart apparels is presented, providing useful hints to increase the circularity of both smart garments and wearable devices.

2021 - Effect of the rearing substrate on total protein and amino acid composition in black soldier fly [Articolo su rivista]
Fuso, A.; Barbi, S.; Macavei, L. I.; Luparelli, A. V.; Maistrello, L.; Montorsi, M.; Sforza, S.; Caligiani, A.

Insects are becoming increasingly relevant as protein sources in food and feed. The Black Soldier Fly (BSF) is one of the most utilized, thanks to its ability to live on many leftovers. Vegetable processing industries produce huge amounts of by-products, and it is important to efficiently rear BSF on different substrates to assure an economical advantage in bioconversion and to overcome the seasonality of some leftovers. This work evaluated how different substrates affect the protein and amino acid content of BSF. BSF prepupae reared on different substrates showed total protein content varying between 35% and 49% on dry matter. Significant lower protein contents were detected in BSF grown on fruit by-products, while higher contents were observed when autumnal leftovers were employed. BSF protein content was mainly correlated to fibre and protein content in the diet. Among amino acids, lysine, valine and leucine were most affected by the diet. Essential amino acids satisfied the Food and Agricultural Organization (FAO) requirements for human nutrition, except for lysine in few cases. BSF could be a flexible tool to bio-convert a wide range of vegetable by-products of different seasonality in a high-quality protein-rich biomass, even if significant differences in the protein fraction were observed according to the rearing substrate.

2021 - Effects of Different LED Light Recipes and NPK Fertilizers on Basil Cultivation for Automated and Integrated Horticulture Methods [Articolo su rivista]
Barbi, Silvia; Barbieri, Francesco; Bertacchini, Alessandro; Barbieri, Luisa; Montorsi, Monia

This study aims to optimize the conditions for “Genovese” basil (Ocimum Basilicum) germination and growth in an indoor environment suitable for horticulture through a synergic effect of light and fertilizers addition. In fact, several studies determined that specific light conditions are capable of enhancing basil growth, but this effect is highly dependent on the environmental conditions. In this study, the effect of different light sources was determined employing a soil with a negligible amount of fertilizer, demonstrating substantial improvement when light-emitting diode (LED) lights (hyper red and deep blue in different combinations) were applied with respect to daylight (Plants height: +30%, Total fresh mass: +50%). Thereafter, a design of experiment approach has been implemented to calculate the specific combination of LED lights and fertilizer useful to optimize the basil growth. A controlled-release fertilizer based on nitrogen, phosphorus, and potassium (NPK) derived from agro-residues was compared with a soil enriched in macronutrients. The results demonstrate significant improvements for the growth parameters with the employment of the controlled-release NPK with respect to enriched soil combined with a ratio of hyper red and deep blue LED light equal to 1:3 (Total fresh mass: +100%, Leaves number: +20%).

2021 - From Food Processing Leftovers to Bioplastic: A Design of Experiments Approach in a Circular Economy Perspective [Articolo su rivista]
Barbi, Silvia; Macavei, Laura I.; Caligiani, Augusta; Maistrello, Lara; Montorsi, Monia

Aiming at reducing the environmental impact of low density polyethylene (LDPE) when employed as mulching film, this study was focused on the partial substitution of the material with proteins extracted from Hermetia illucens, also known as black soldier fly (BSF). Insects were reared on chicken manure and food leftovers in a circular economy perspective. To evaluate the effects of processing conditions and amount of BSF proteins on the properties of the final material the Design of Experiments technique was employed. Samples were obtained by hot mixing and compression molding, and their thickness, tensile stress, tensile strain, and Young modulus were measured and analyzed. According to mathematical models, the addition of BSF proteins in the mixture results in increased homogeneity and Young modulus of the material and in reduced tensile stress and strain. Results indicated that a LDPE-BSF proteins mixture of 50–50 wt%, processed at relative low temperature (130 °C) and time (3 min), ensures properties closer to pure molded LDPE (thickness = 0.8 mm, tensile stress = 6 MPa, tensile strain = 15% and Young modulus = 200 MPa) with lower environmental impact thanks to the high BSF proteins addition. Thereafter, BSF proteins can be employed as additive for LDPE for agricultural purposes, with processing methods feasible in an industrial perspective.

2021 - Mechanical and structural properties of environmental green composites based on functionalized bacterial cellulose [Articolo su rivista]
Barbi, S.; Taurino, C.; La China, S.; Anguluri, K.; Gullo, M.; Montorsi, M.

In this work TiO2 and highly inorganic ceramic clay were successfully immobilized into Bacterial Cellulose (BC), produced by Komagataeibacter xylinus K2G30 (UMCC 2756) strain, in different proportions. The morphology, structure, and mechanical properties of the composites, fabricated by wet mechanical mixing, were investigated through a multi-technique approach: density measurement, optical and electronic microscopy, FTIR spectroscopy, contact angle measurement and mechanical tensile testing, before and after aging, under UV light exposure. Results suggest completely different behavior by using TiO2 or Clay. In fact, porous fragile structures were obtained by employing Clay, whereas more compact and plastic-like specimen by using TiO2, due to different chemical bonding developed through H-bonding, as confirmed by FTIR. Enhanced tensile resistance at break was found for a content of TiO2 equal to 20 wt% and this result was not affected by aging, under UV light exposure. This study demonstrates how ceramic inorganic fillers for BC are able to act in completely different way, becoming of interests in different fields such as hydrophilic porous membranes for Clay and compact plastic-like film for textile industry with TiO2 addition.

2021 - Phase change material-sand mixtures for distributed latent heat thermal energy storage: interaction and performance analysis [Articolo su rivista]
Barbi, Silvia; Barbieri, Francesco; Marinelli, Simona; Rimini, Bianca; Merchiori, Sebastiano; Larwa, Barbara; Bottarelli, Michele; Montorsi, Monia

In this study two phase change materials (PCMs) mixed with sand were evaluated for distributed latent heat thermal energy storage (LHTES) coupled with a novel Flat-Panel ground heat exchanger (GHE) for shallow geothermal applications. N-Octadecane and a commercial paraffin-based PCM were mixed (30% v/v) separately with sand, which is commonly used as backfilling material for GHE. Both two mixtures underwent 16 thermal cycles and specimen’s temperatures and their variation over time were analyzed to evaluate phase change stability and supercooling. Grain size laser diffraction and pore analysis were performed together with optical microscopy, environmental scanning electron microscopy coupled with X-Ray spectrometry (ESEM-EDS) and Fourier transform infrared spectroscopy (FTIR) analysis to evaluate PCMs-sand dynamic interaction over time and temperature. Results shown that sand addition halves n-Octadecane phase change time, although leading to a limited supercooling equal to 1 °C. Sand addition to commercial PCM leaded to a similar increasing in heat transfer, however in absence of supercooling phenomena. These performances were constant through 16 thermal cycles. Therefore, PCMs mixing in sand as mixture for GHEs backfilling material can be considered a strategy to enhance thermal storage of backfilling material, by increasing the underground thermal energy storage and then the exploitation carried out by shallow geothermal applications.

2021 - Statistical Optimization of a Hyper Red, Deep Blue, and White LEDs Light Combination for Controlled Basil Horticulture [Articolo su rivista]
Barbi, Silvia; Barbieri, Francesco; Bertacchini, Alessandro; Montorsi, Monia

2020 - Bioplastic Film From Black Soldier Fly Prepupae Proteins Used As Mulch: Preliminary Results [Articolo su rivista]
Setti, Leonardo; Francia, Enrico; Pulvirenti, Andrea; De Leo, Riccardo; Martinelli, Simone; Maistrello, Lara; Macavei, Laura Ioana; Montorsi, Monia; Barbi, Silvia; Ronga, Domenico

A protein‐based film (PBF), obtained from black soldier fly prepupae proteins, was assessed for its agronomic performance as mulch. PBF was investigated in a potting experiment and compared with Mater‐Bi (MB), polyethylene (PE) and bare soil. During the experiment, degraded surface area, weight and thickness of the film, water evaporated from the pot, and the soil microbiological content (SMC) were recorded. In addition, films were buried to assess their biodegradability and impact on SMC. During the mulching process, the PBF showed a significant degradation. In terms of evaporated water, the PBF performed similarly to MB and worse than PE. Regarding SMC, film of any nature caused an increase in the Clostridia spp. and a decrease of total mesophilic aerobic bacteria and fungi contents. When buried, only PBF recorded a faster biodegradability, showing a reduction of surface area, thickness and weight. PBF and MB highlighted a significant increase in contents of Clostridia spp., mesophilic aerobic bacteria and fungi. Our results reported, for the first time, the valorization of black soldier fly (BSF) prepupae proteins as a biodegradable film for mulching purposes. However, further study is needed to reduce the PBF biodegradability and allow it to be used for the most important mulched crops.

Barbi, Silvia; Barbieri, Francesco; Andreola, Nora Maria; Lancellotti, Isabella; Martínez García, Carmen; Cotes Palomino, Teresa; Montorsi, Monia; Barbieri, Luisa

The aim of this study is to design and characterize a new controlled release fertilizers category by using valorization of residues from agri-food, industrial and post consumers activities normally allocated into landfill disposal. The underlying strategy in materials research fully agreed with the circular economy perspective and the more recent European legislation about critical raw materials recovering. This study covers the development of lightweight aggregates, based on a local red clay (km 0 concept) and pores former such as coffee grounds and brewery sludge. Functionalization has been performed with vegetable biomass and cattle bone flour ashes, as received and after vitrification in a tailored fertilizer glass, containing high quantity of potassium and phosphorous. Fully characterization by means of a multidisciplinary approach, including chemical, mineralogical, thermal, physical, and plants growth in soils tests has been performed on starting and derived materials. Finally, growth test on basil’s plant have demonstrated the beneficial effect of the aggregates designed and produced in this study in comparison with standard fertilizer already on the market.

2020 - Design and Optimization of the Thermo-Mechanical Behavior in Glass Reinforced Polyamide 6 For Automotive Application [Capitolo/Saggio]
Barbi, Silvia; Cattani, Luca; Manfredini, Tiziano; Montorsi, Monia

In this work a rational approach, such as Design of Experiments, has been used to design E-glass and S2-glass reinforced polyamide 6 composites. The models, derived by the multivariate analysis of the experimental tests, allowed deriving response surfaces in which the effect of reinforce’s composi- tion, content and shape on the thermo-mechanical have been related to com- posite’s behavior during cycling loads and high temperatures. These composites find application in the developing of a sensor used in the automotive engine compartment where thermal and vibration effects must be taken in account to avoid premature failure. Thirty experiments were planned by Design of Exper- iments and analyzed through Analysis Of Variance to correlate reinforce’s properties to coefficient of thermal expansion, Young Modulus and damping over temperature/frequency variation. Statically reliable models were calculated to obtain a numerical estimation of the overall quadratic and cubic interactions among reinforce’s properties, explaining how matrix/reinforce interaction affects composite’s properties. Nevertheless, the employment of S2-glass led to restrained coefficient of thermal expansion of the composites, reinforce’s content of E-glass fibers over 30wt% is in a better agreement with the composite’s overall requirements for this tailored application, due to restrained mechanical damping.

2020 - Improved Heat Sink for Thermoelectric Energy Harvesting Systems [Capitolo/Saggio]
Bertacchini, Alessandro; Barbi, Silvia; Montorsi, Monia

Abstract. This paper is focused on the improvement of the heat sink system of a thermal energy harvester by using organic and inorganic Phase Change Materials (PCM), considering solutions with the lowest environmental im-pact, as an alternative to well-known paraffin waxes. The proposed heat sink has been applied to the real case study of a thermoelectric energy har-vester to supply a wireless sensor node placed in the engine compartment of a vehicle and used for the continuous monitoring of the engine’s vibrations. Different hydrated salts (nitrate mixtures) have been evaluated as PCM, trough design of experiments techniques, working in a restrained well-tailored temperature ranges (±5°C) depending on mixtures’ composition, and compared with acetamide as best organic alternative. The realized PCM-based heat sink shown better performance compared with a classic heat sink in both steady-state and dynamic conditions.

2020 - Life Cycle Assessment of Chemical vs Enzymatic-Assisted Extraction of Proteins from Black Soldier Fly Prepupae for the Preparation of Biomaterials for Potential Agricultural Use [Articolo su rivista]
Rosa, R.; Spinelli, R.; Neri, P.; Pini, M.; Barbi, S.; Montorsi, M.; Maistrello, L.; Marseglia, A.; Caligiani, A.; Ferrari, A. M.

The cradle-to-grave life cycle assessment (LCA) was applied to the preparation of biomaterials derived from proteins, extracted from black soldier fly (BSF) prepupae, after the larvae were reared on poultry manure-based organic waste. To obtain higher value-added biomolecules, extraction represents the fundamental step. Therefore, the environmental sustainability assessments of different extraction/fractionation procedures were compared. In this way, it is possible to consider also their environmental performances in addition to the purity, yield, and integrity of the extract. A chemical method characterized by a one-step protein extraction was compared to an enzymatic-assisted protocol, employing Bacillus licheniformis protease. Surprisingly, the enzymatic approach resulted for the 31.87% more environmentally impacting with respect to the chemical method, despite its lack of organic solvents and reduction of alkaline and acid solutions employed. Particularly, the long time necessary for the enzymatic hydrolysis significantly contributed to the environmental impact of this protocol. Therefore, improvements such as biomass pretreatment procedures or the use of different proteolytic enzymes (e.g., operating at lower temperatures and in shorter times) are needed. Moreover, to reduce the environmental load of the protein fraction, attention should also be given to increase extraction yields of lipids and chitin biomolecules obtainable from BSF prepupae, due to the biorefinery approach under which this study was considered.

2020 - Preliminary Study on Sustainable NPK Slow-Release Fertilizers Based on Byproducts and Leftovers: A Design-of-Experiment Approach [Articolo su rivista]
Barbi, Silvia; Barbieri, Francesco; Andreola, Fernanda; Lancellotti, Isabella; Barbieri, Luisa; Montorsi, Monia

In this study, an organic nitrogen-based coating was developed based on black soldier fly (BSF) prepupae reared on poultry dejections and deposited on ceramic lightweight aggregates (LWAs), containing phosphorous (P) and potassium (K) from agroresidues, leading to a complete nitrogen, phosphorus, and potassium (NPK) fertilizer. To obtain a resistant coating with good adhesion to LWAs, different plasticizing agents were tested (e.g., glycerol, cellulose, and polyethylene glycol). The coating formulation was optimized through a design-of-experiment (DoE) approach to correlate the effect of each mixture component on the coating’s performance. BSF biomass was characterized through chemical and thermal routes, as well as the final coated LWAs, confirming their general agreement to fertilizer’s requirements. Release tests in static conditions highlighted the barrier action of the coating, preventing uncontrolled release of potassium and phosphorus contained in the LWAs as well as the release of nitrogen after 21 days (near to 20%). Germination and growth tests indicated a valuable increase of the growth index, whereas the germination process is limited by the coating barrier effect. This work proposes a new product in the field of slow-release fertilizers designed by rational methodologies and innovative materials based on waste valorization, fully in agreement with a circular economy perspective

2020 - Sottoprodotti agroalimentari valorizzati con le mosche soldato [Articolo su rivista]
Maistrello, L.; Macavei, L. I.; Antonelli, A.; Montevecchi, G.; Masino, F.; Barbi, S.; Montorsi, M.; Pini, M.; Ferrari, A. M.; Caligiani, A.; Sforza, S.; Pasotti, P.; Amadori, D.; Altamura, V.; Tommasini M., G

Le strategie di gestione degli scarti alimentari si sono finora concentrate principalmente sulla riduzione dei rifiuti, tuttavia la ricerca di nuove forme di valorizzazione rappresenta un’alternativa concreta che apre nuovi scenari di mercato. La capacità di alcune specie di insetti di utilizzare un’ampia gamma di substrati organici comunemente considerati come sottoprodotti e rifiuti, rappresenta una delle soluzioni più promettenti per attuare il principio fondante dell’economia circolare. Tra questi vi è la “mosca soldato nera” (Hermetia illucens, Diptera: Stratiomyidae), una mosca non infestante (gli adulti vivono pochi giorni, non si nutrono e non trasmettono patogeni), le cui larve sono in grado di svilupparsi su un’ampia varietà di substrati organici ad elevato contenuto di umidità. Per sfruttare le potenzialità delle mosche soldato nel ricavare nutrienti ad alto valore energetico utilizzabili sia in ambito alimentare/mangimistico, sia come combustibili, sia come ammendanti per l’agricoltura è stato creato, nel solco dei Gruppi Operativi per l’Innovazione (GOI) del partenariato PEI AGRI, il progetto BIOECO-FLIES, un gruppo di ricerca coordinato da CRPV (Centro Ricerche Produzioni Vegetali) e finanziato dalla Regione Emilia Romagna (PSR 2014-2020 Mis. 16.01 Focus Area 5C), che vede coinvolti diversi enti di ricerca pubblici e privati: Università di Modena e Reggio Emilia (UNIMORE), Università di Parma (UNIPR) e la società Astra Innovazione e Sviluppo. Partendo dai sottoprodotti della lavorazione di prodotti ortofrutticoli e olivicoli forniti dalle imprese agricole del GOI quali Consorzio Agribologna, C.A.B. Cooperativa agricola Brisighellese, Conserve Italia, ed altre aziende agricole del territorio Emiliano-Romagnolo, il progetto ha ottimizzato le caratteristiche quali-quantitative delle mosche soldato allevate in relazione alla stagionalità dei sottoprodotti; inoltre, sono stati valutati i processi estrattivi applicabili per ottenere una separazione efficiente delle frazioni, le possibilità di impiego di tali frazioni, e la sostenibilità ambientale ed economica dell’intero processo

2020 - Valorization of seasonal agri-food leftovers through insects [Articolo su rivista]
Barbi, Silvia; Macavei, LAURA IOANA; Fuso, Andrea; Valentina Luparelli, Anna; Caligiani, Augusta; Ferrari, Anna Maria; Maistrello, Lara; Montorsi, Monia

Most of the leftovers from agricultural productions and industrial processing of vegetables are currently discarded as waste, augmenting production costs and environmental impacts. Black soldier flies (BSF) are nonpest insects that can grow on various types of organic materials. The larvae initially act as fast and efficient bioconverters, before being further valorized as biomass rich in proteins, fats and chitin. The aim of the present studywas to exploit the potential of BSF prepupae reared on vegetable leftoverswith high seasonality, and to obtain compounds with high added value and further industrial and agronomic uses such as food/feed, soil improver or fuel. The optimization of BSF rearing substrates based on different leftovers combinations was performed through a Mixture Design approach. Initially, a database was built detailing the availability, seasonality and nutrient composition of the vegetable by-products. According to the seasonal availability of the agri-food leftovers, threemain groups were identified: annual, summer and autumnmixtures, in order to promote the exploitation of the highest quantity of leftovers. This approach allowed the obtainment of statistically reliable correlations (R2 N 0.75) between the employed leftovers and the content of lipid and nitrogen compounds (protein and chitin) of the BSF prepupae. In particular, a mixture of vegetable leftovers available in autumn that included legume (25 wt%), cereal (20 wt%) and vegetable (25 wt%) wastes proved to be the best combination in terms of insect growth (−25% development time compared to the control group) and nutritional composition. The chemical composition of the insect biomass allowed the identification of potential applicationswith high added value, such as food ingredients (protein and fats) or nutraceuticals (chitin). The identification of the optimal parameters to ensure the greatest possible efficiency would promote the scale-up of BSF rearing to an industrial level.

2019 - Bioprodotti di qualità da scarti vegetali e insetti [Articolo su rivista]
Barbi, S.; Montorsi, M.; Maistrello, L.; Tommasini, G

Finanziato nel quadro del programma di sviluppo rurale 2014-2020 della regione Emilia-Romagna, il progetto BIOECOFLIES è la naturale prosecuzione di VALORIBIO, progetto da poco con- 22 Soluzioni e tecnologie per l’ambiente cluso, incentrato sull’uso di insetti, (le mosche soldato), per valorizzare scarti dalla filiera zootenica ed altri rifiuti organici, ottenendo prodotti ad alto valore aggiunto: bioplastiche innovative per realizzare teli di pacciamatura biodegradabili che rilasciano azoto nel terreno ed un compost di elevata qualità risultante dalla crescita degli insetti su questi substrati che, addizionato di zeolititi, funge da ottimo fertilizzante per le colture.pèropdotti ad alto valore aggiunto, come bioplastiche). Il progetto di recente approvazione BIOWASTE FOCUS ON Bioprodotti di qualità da scarti vegetali e insetti Si chiama BIOECO-FLIES, il progetto che, grazie alla mosca soldato, valorizza i sottoprodotti agroalimentari in Emilia Romagna, individuando nuove soluzioni in campo alimentare, agronomico ed energetico. Aprile Giugno 2019 BIOECO-FLIES, costituisce in effetti un’estensione di VALORIBIO a un diverso substrato: sottoprodotti di filiere vegetali, per impieghi agronomici, alimentari ed energetici. L’obiettivo di BIOECO-FLIES è di sfruttare le potenzialità di insetti, (come le mosche soldato) per ricavare: Ammendanti, Combustibili e Nutrienti ad alto valore energetico per Feed&Food.

2019 - Chemical hardening of glazed porcelain tiles [Articolo su rivista]
Barbi, Silvia; Mugoni, Consuelo; Montorsi, Monia; Siligardi, Cristina

Glazed ceramic tiles are used for wall and floor covering thanks to their high resistance to chemicals attacks, although big efforts should be done to increase their surfaces resistance to mechanical stresses. This study investigates the applicability of a well‐known glass hardening process to glazed ceramic tiles following a rational design based on Design of Experiments technique. A Mixture Design has been carried out to formulate new frits compositions to enhance the ion‐exchange process, starting from a commercial product. Vickers Hardness and SEM‐EDS techniques have been employed to evaluate the frits and elaborate the model. Results suggest that frits for ceramic tiles are positively affected by ion‐exchange process only if an appropriate combination of ions in the starting composition is present, establishing a new category of frit formulations suitable for that purpose. The results have been confirmed employing the optimized frit for the glazing of porcelain stoneware.

2019 - DESIGN AND ENVIRONMENTAL ASSESSMENT OF BIOPLASTICS FROM Hermetia illucens prepupae PROTEINS [Articolo su rivista]
Barbi, Silvia; Spinelli, Rosangela; Ferrari, Anna Maria; Montorsi, Monia

formulation. This type of bioplastic can replace the actual materials employed in agriculture, avoiding the critical issues concerning the soil pollution due to conventional plastic end-life. Different plasticizing agents (glycerol and polyethylene glycol) have been tested and the ability to generate a homogenous film, through wet casting, has been evaluated. Characterizations on tensile properties and water absorbance have been performed to estimate the effect of different plasticizers employed. Bioplastic formed by proteins/glycerol ratio 50:50 has shown interesting properties, contributing to the formation of homogeneous and free-standing film with tensile stress at break near to 2.5MPa, almost constant during degradation profile test. At the same time the high degree of solubility in water has been verified for the same sample (~70%). The environmental impact of the laboratory scale production of bioplastics obtained from BSFs proteins has been evaluated through the Life Cycle Assessment (LCA) methodology. Inventory analysis has been conducted using primary data and Ecoinvent database. LCA analysis has been conducted using the SimaPro 8.3 software and the IMPACT 2002+ method of evaluation. The analysis show that the energy consumption is high (63%), but this can be mainly attributed to a laboratory-scale production process and related with the energy consumption of aspiration system (93%). Therefore, these results will help to the design of industrial production of innovative bioplastics in order to minimize these environmental issues

2019 - Rational design and characterization of bioplastics from Hermetia illucens prepupae proteins [Articolo su rivista]
Barbi, Silvia; Messori, Massimo; Manfredini, Tiziano; Pini, Martina; Montorsi, Monia

In this study proteins extracted from prepupae of Hermetia illucens, also known as black soldier fly,are investigated as promising base for a new type of bioplastics for agricultural purposes. Designof experiments techniques are employed to perform a rational study on the effects of differentcombination of glycerol as plasticizer, citric acid as cross-linking agent and distilled water as solventon the capability of proteins to form a free-standing film through casting technique, keeping asfixed the quantity of proteins. Glycerol shows interesting properties as plasticizer contributing tothe formation of homogenous and free-standing film. Moreover, mechanical and thermalcharacterizations are performed to estimate the effect of increasing amounts of proteins on thefinal properties and thickness of the specimens. Proteins derived from H. illucens can be success-fully employed as base for bioplastics to be employed for agricultural purposes.

Spinelli, Rosangela; Neri, Paolo; Pini, Martina; Barbi, Silvia; Montorsi, Monia; Ferrari, Anna Maria

The aim of this study was to enhance waste from the livestock production chain using insects to produce biomaterials that can fall within the agricultural production cycle (e.g. plastic mulch), in order to achieve sustainability throughout the technological process. After stabilization by drying, mature larvae of Hermetia illucens reared on substrate composed of poultry manure, zeolite and water were chemically separated in the laboratory to extract the proteic, lipidic and chitinic fractions. Proteins were then isolated and added to other components in order to obtain bioplastics. The environmental impacts of the bioplastic production process developed at a laboratory scale was evaluated through the LCA methodology.

2018 - Lithium and copper transport properties in phosphate glasses: A Molecular Dynamics study [Articolo su rivista]
Broglia, Giulia; Mugoni, Consuelo; Siligardi, Cristina; Montorsi, Monia

Recently glasses have been considered as potential candidates for solid-state batteries applications due to the peculiar properties that they show if compared to crystalline ones. In this work, the dynamic properties of copper (Cu1 +) and lithium (Li1 +) ions in phosphate glasses, in which Cu2O was progressively substituted to Li2O, were investigated and correlated with the glass structure analysis by using Molecular Dynamic (MD) simulations. The diffusion of Li+ ions and how it is influenced by Cu2 + and Cu1 + ions were highlighted. In this vitreous system, the Cu1 + ions diffuse interacting with the lithium diffusion. This results in the general increase of the activation energy of Li1 + as a function of the Cu2O content in these glasses. At the same time the substitution of Li2O by Cu2O leads to the decrease of the Ea of the Cu1 +, mainly due to structural changes that promote the disruption of the Li1 + pathway and the creation of more stable Cu1 + sites. This explains the increased migration of this ion in higher copper content system.

2018 - Organo-modified bentonite for gentamicin topical application: interlayer structure and in vivo skin permeation [Articolo su rivista]
Iannuccelli, Valentina; Maretti, Eleonora; Bellini, Alessia; Malferrari, Daniele; Ori, Guido; Montorsi, Monia; Bondi, Moreno; Truzzi, Eleonora; Leo, Eliana Grazia

Recent biomedical applications of clay materials have included organically modified clays or clay minerals with the purpose of modifying and improving drug biological activity. The present research aims to explore the potential benefits provided by a raw bentonite (Bt) modified by gentamicin (GM) adsorbed within montmorillonite interlayers in the management of cutaneous infectious diseases. Information arisen from controlled X-ray powder diffraction, thermogravimetry coupled with evolved gas mass spectrometry, and molecular dynamics simulations pointed out GM monolayer arrangement within montmorillonite framework without producing substantial effects on the layer periodicity. Concerning skin biomedical application, unlike the pure antibiotic permeating along the trans-follicular pathway across stratum corneum, the organo-modified Bt/GM would favor the trans-epidermal route along inter-cluster corneocyte region, as in vivo skin penetration studies by means of tape stripping test indicated. Based on the results obtained, GM intercalation could represent a potential advantageous approach allowing a long-term Bt/GM reservoir for sustained antibacterial activity.

2018 - Structural and optical properties of cerium oxide doped barium bismuth borate glasses [Articolo su rivista]
Barbi, Silvia; Consuelo, Mugoni; Montorsi, Monia; Affatigato, Mario; Corrado, Gatto; Siligardi, Cristina

This study focuses on the characterization of heavy metal oxide glasses containing CeO2 as dopant with the aim to enhance its density, as many optical applications of glasses (eg: heavy particles measurement in high energy physics) are heavily dependent on the density of the glass itself. Different concentrations of CeO2 were added to a barium bismuth borate base glass and the relative structural and optical properties were studied. The structure of the obtained material was analysed by means of density measurement, molar volume calculation, X-Ray diffraction, thermal analysis and Raman spectroscopy. The results show that CeO2 promotes the formation of a crystalline phase and improves the density of the base glass. Optical properties were studied, such as transmittance and luminescence, and the obtained results suggest that the crystalline formation scatters light transmittance through the sample, preventing luminescent emission. Further improvements in glass formulation have been suggested in order to enhance its optical properties together with its density

2018 - Structural and optical properties of rare-earths doped barium bismuth borate glasses [Articolo su rivista]
Barbi, Silvia; Mugoni, Consuelo; Montorsi, Monia; Affatigato, Mario; Gatto, Corrado; Siligardi, Cristina

Recently, great importance has been devoted to different glass systems doped with rare-earth ions because of their peculiar properties, in particular in the field of high-energy physics for particle energy measurement. The purpose of the present study was to investigate the optical and physical properties of Dy3 +, Er3 +, Nd3 + doped glasses belonging to the 20BaO-20Bi2O3-60B2O3 system in which several rare-earths oxide concentrations were added to encounter the requirements for particle energy measurement. High density, low refractive index, high emission intensity (or high scintillation yield) are required for this purpose. Moreover, molar volume, glass transition and melting temperatures, X-ray diffraction and Raman spectra were measured and discussed in order to characterize the glass state. All the properties measured have shown a non-linear trend moving from 1 mol% to 10 mol% of rare-earths content. At the same time comparison between the trend derived by samples with same stoichiometry but containing different rare earths highlight different behaviors. In particular the highest density has been reached with the glass where Dy2O3 is at 2,5 mol%.

2017 - Ab initio modelling of oxygen vacancy arrangement in highly defective HfO2 resistive layers [Articolo su rivista]
Sementa, Luca; Larcher, Luca; Barcaro, Giovanni; Montorsi, Monia

We report ab initio results for sub-stoichiometric HfOx with different oxygen vacancy densities, useful in exploring microscopic mechanisms that govern the operation of RRAM devices. We demonstrate that oxygen vacancy filaments are energetically more stable than randomly distributed defects. Furthermore, the stability of the filaments increases with the number of confined oxygen vacancies. Energetic and structural analyses show that bonds between neighboring coordinative unsaturated Hf atoms promote filament stability, and electron trapping, due to electron injection, increases the cohesive energy until the injection is moderate. The highly oxygen deficient configuration of the filaments leads to a substantial lowering of the HfOx band gap, which locally increases the conductivity of the system. Charge injection and electric fields modify the mobility of oxygen ions in the proximity of the filament. The simulations suggest that oxygen ion diffusion can lead to an asymmetric reduction of filament thickness and thus to its progressive disruption where the vacancy cohesion energy is lower.

2017 - Ab-initio Modelling of the Arrangement of Oxygen Vacancies in high-defective HfO2 resistive layers [Articolo su rivista]
Sementa, Luca; Larcher, Luca; Barcaro, Giovanni; Montorsi, Monia

We report ab initio results for sub-stoichiometric HfOx with different oxygen vacancy densities, useful in exploring microscopic mechanisms that govern the operation of RRAM devices. We demonstrate that oxygen vacancy filaments are energetically more stable than randomly distributed defects. Furthermore, the stability of the filaments increases with the number of confined oxygen vacancies. Energetic and structural analyses show that bonds between neighboring coordinative unsaturated Hf atoms promote filament stability, and electron trapping, due to electron injection, increases the cohesive energy until the injection is moderate. The highly oxygen deficient configuration of the filaments leads to a substantial lowering of the HfOx band gap, which locally increases the conductivity of the system. Charge injection and electric fields modify the mobility of oxygen ions in the proximity of the filament. The simulations suggest that oxygen ion diffusion can lead to an asymmetric reduction of filament thickness and thus to its progressive disruption where the vacancy cohesion energy is lower

2017 - Increased production of bacterial cellulose as starting point for scaled-up applications [Articolo su rivista]
Gullo, Maria; Sola, Antonella; Zanichelli, Gabriele; Montorsi, Monia; Messori, Massimo; Giudici, Paolo

Bacterial cellulose is composed of an ultrafine nanofiber network and well-ordered structure; therefore, it offers several advantages when used as native polymer or in composite systems. In this study, a pool of 34 acetic acid bacteria strains belonging to Komagataeibacter xylinus were screened for their ability to produce bacterial cellulose. Bacterial cellulose layers of different thickness were observed for all the culture strains. A high-producing strain, which secreted more than 23 g/L of bacterial cellulose on the isolation broth during 10 days of static cultivation, was selected and tested in optimized culture conditions. In static conditions, the increase of cellulose yield and the reduction of by-products such as gluconic acid were observed. Dried bacterial cellulose obtained in the optimized broth was characterized to determine its microstructural, thermal, and mechanical properties. All the findings of this study support the use of bacterial cellulose produced by the selected strain for biomedical and food applications.

2017 - On a solar reflective ceramic based glaze for asphalt shingle [Articolo su rivista]
Ferrari, Chiara; Mugoni, Consuelo; Montorsi, Monia; Siligardi, Cristina; Ferrari, Chiara

Solar reflective materials are one of the most effective solutions to counteract Urban Heat Island effect. Among them, asphalt shingles are one of the most widely used products. To improve solar reflectance of these surfaces usually both polymeric paint on the final product or ceramic glazes applied directly on the granules surface through rotary kiln are used. In this study the Design of Experiment approach is applied to an industrial formulation for ceramic glaze for asphalt shingles in order to find the optimal combination between pigment (Rutile and Talc), liquid phase (Sodium Silicate and Water) and heat treatment (700 °C −1100 °C). On the most significant samples, moreover, XRD and ESEM characterization has been performed in order to better understand the behaviour of the studied system. Interesting values in Solar reflectance were obtained, reaching ρsol=0.882 creating a good solar reflective product ready to be applied, through rotary kiln, on mineral granules for asphalt shingles.

2016 - Composition dependence of the synergistic effect of nucleating agent and plasticizer in poly(lactic acid): a Mixture Design study [Articolo su rivista]
Fehri, M. K.; Mugoni, Consuelo; Cinelli, P.; Anguillesi, I; Coltelli, M. B; Fiori, S; Montorsi, Monia; Lazzeri, A.

Blends consisting of commercial poly(lactic acid) (PLA), poly(lactic acid) oligomer (OLA8) as plasticizer and a sulfonic salt of a phthalic ester and poly(D-lactic acid) as nucleating agents were prepared by melt extrusion, following a Mixture Design approach, in order to systematically study mechanical and thermal properties as a function of composition. The full investigation was carried out by differential scanning calorimetry (DSC), dynamic mechanical thermal analysis (DMTA) and tensile tests. The crystallization half-time was also studied at 105 °C as a function of the blends composition. A range of compositions in which the plasticizer and the nucleation agent minimized the crystallization half-time in a synergistic way was clearly identified thanks to the application of the Mixture Design approach. The results allowed also the identification of a composition range to maximize the crystallinity developed during the rapid cooling below glass transition temperature in injection moulding, thus allowing an easier processing of PLA based materials. Moreover the mechanical properties were discussed by correlating them to the chemical structural features and thermal behaviour of blends. © BME-PT.

2016 - Evaluation of the correlations between temperature, humidity, incident UV light and the photocatalytic activity of TiO2films using a rationale approach [Articolo su rivista]
CEDILLO GONZALEZ, ERIKA IVETH; Mugoni, Consuelo; Montorsi, Monia; Siligardi, Cristina

The effect of temperature, humidity and incident UV light on the photocatalytic activity of two TiO2filmswith different microstructures (dense and mesoporous) was explored in terms of stearic acid degradation.Previous works reported in the literature suggest that the activity of TiO2films does not only depend onsingle factors but also on interactions between them. Hence, the design of experiments (DoE) approachwas used in this work to plan the experiments in a systematic way, simultaneously considering severalvariables. This approach provided an efficient working strategy to explore both individual and interactioneffects on the photocatalytic activity of the films. The statistical evidence found here revealed that singlefactors temperature and mesoporous microstructure have the strongest positive effect on the efficiencyof the films. In the case of temperature, this was explained by easier degradation and/or desorption ofreaction intermediates. On the other hand, the positive effect of the mesoporous microstructure wascorrelated with its large surface area. An interaction factor between temperature and incident UV lightalso affects the activity of the films. Results suggest that this phenomenon depends of the degree of filmhydration before the deposition of SA.

2016 - Improvement of color quality and reduction of defects in the ink jet-printing technology for ceramic tiles production: A Design of Experiments study [Articolo su rivista]
Montorsi, Monia; Mugoni, Consuelo; Passalacqua, Alessio; Annovi, A. .; Marani, F.; Fossa, L; Capitani, R; Manfredini, Tiziano

The aim of the present work was to study the effect of different process parameters on the color and defects of tiles produced by ink-jet printing technology. The Design of Experiment approach was used to guarantee a rational planning of the experiments and to ensure objective conclusions through the statistical analysis of the data. Particularly, correlations between the process parameters and the quality of decorated tiles in terms of color and presence of surface defects were extensively investigated. Microstructural analysis was used to explain the results derived by the statistical analysis of the data obtained by the rational plan of the experiments allowing further insight in the structural features and mechanisms correlated to the macroscopic properties of the tiles. The study supplied an efficient way to control the final quality of the decorated tiles satisfying the quality standards required by the market demand. © 2015 Elsevier Ltd and Techna Group S.r.l. All rights reserved.

2016 - Structural origin of electrical conductivity of copper lithium metaphosphate glasses [Articolo su rivista]
Mugoni, Consuelo; Jain, H; Montorsi, Monia; Montecchi, Monica; Kovalskiy, A.; Siligardi, Cristina

Wehave sought the structural origin of the recently reported electrical conductivity of lithium copper phosphate glass system (50-x) Li2O-xCu2O-50 P2O5, as lithium oxide is gradually replaced by Cu2O. The structure of these glasses was determined by X-ray photoelectron spectroscopy, Fourier Transform Infrared Spectroscopy and Raman spectroscopy. The results show the presence of both mobile Cu+ and relatively immobile Cu2+ ions. The relative fraction of Cu2+ [Cu2+ / Cutot] and non-bridging oxygen increases with x; the latter indicating a tendency towards depolymerization of the network. On the other hand, there is enhanced crosslinking within the network as P\\O⋯Li bonds are replaced by relatively covalent P\\O⋯Cu bonds. This leads to a more crosslinked structure and a progressive reduction of the optimumsites for the jumping of both Li+ and Cu+, in agreement with the observed increase of the energy barrier for ion transport as Li2O is replaced by Cu2O.

2015 - Design of glass foams with low environmental impact [Articolo su rivista]
Mugoni, Consuelo; Montorsi, Monia; Siligardi, Cristina; Andreola, Nora Maria; Lancellotti, Isabella; Bernardo, Enrico; Barbieri, Luisa

Raw materials and their granulometry play a fundamental role in ceramic tile production especially as concern the mechanical properties of the final body. Aim of the present work is to accurately investigate the role of the raw materials granulometry on the mechanical properties of a green porcelanized stoneware body. Correlations existing between the particle size distribution and flexural strength and Young's modulus of a standard gres mixture were investigated by using the Design of Experiments method. In particular, a starting mixture of clay, which composition was kept constant, feldspar and quartz, considered in two different granulometry, was used to define a statistical combination of components-mixture. After statistical analysis of the experimental data, regression models were calculated, relating the mechanical properties of the green ceramic body to the starting granulometry. Results obtained from the present study were considered for further investigations in order to produce gres with specific properties.

2015 - Gastroretentive montmorillonite-tetracycline nanoclay for the treatment of Helicobacter pylori infection [Articolo su rivista]
Iannuccelli, Valentina; Maretti, Eleonora; Montorsi, Monia; Rustichelli, Cecilia; Sacchetti, Francesca; Leo, Eliana Grazia

The paper aims to explore the potential benefits provided by an organically modified montmorillonite (nanoclay) in the problematic management of the Helicobacter pylori gastric infection that is one of the most prevalent infectious diseases worldwide. Two nanoclay samples were produced by the intercalation of tetracycline (TC) into the interlayer of montmorillonite (MM) under two different pH reaction conditions (pH 3.0 and 8.7). MM/TC nanoclays were characterized by EDX, XRD, FTIR, DSC, drug adsorption extent, in vitro mucoadhesiveness and desorption in simulated gastric media. The reaction between MM and TC led to a complete MM cation (Na+ and Ca2+) exchange process, an increase of MM characteristic interlayer spacing as well as an involvement of NHR3+ group of TC, regardless of the reaction pH value. However, MM/TC nanoclay obtained under alkaline conditions provided a lower TC adsorption as well as a drug fraction weakly linked to MM in comparison with the nanoclay obtained in acidic conditions. Both the nanoclays exhibited good mucoadhesion properties to porcine mucin and TC desorption occurring mainly via a cation exchange process by H+ ions. Based on the results obtained, TC intercalation into MM nanoplatelets could represent a potential advantageous approach allowing the antibiotic to distribute homogeneously on the gastric mucosa, diffuse through the gastric mucus layer and achieve the microorganism localization.

2015 - Optimization of Chitosan-based Scaffolds Obtained via Cathodic Polarization [Relazione in Atti di Convegno]
Lina, Altomare; Bertoldi, Serena; Montorsi, Monia; Candiani, Gabriele; Cigada, Alberto; De, Nardo Luigi

Cathodic polarization is a powerful technique largely used for the deposition of thin films on metallic substrates; it offers the distinctive advantage of an easy control over the composition, thickness, and morphology of the films by simply adjusting the process parameters such as the electrolyte bath composition, the applied potential (or current density), and the process duration. In this work, electrochemical deposition (ECD) was exploited to engender biopolymer blends composed by chitosan/collagen and chitosan/poly(ethylene oxide) and deposited at different weight ratios (5:1, 3:1) and compared to pristine material. Our findings demonstrate that ECD is an effective technique for the preparation of scaffolds made of chitosan blends in which morphology and mechanical properties can be optimized via scaffold composition.

2015 - Structural Insight into Transition Metal Oxide containing glasses by Molecular Dynamic Simulations [Capitolo/Saggio]
Montorsi, Monia; Broglia, Giulia; Mugoni, Consuelo

In the last years, glass research focused particular attention on transition metal oxide containing systems for semi-conductive applications, for instance glasses for solid-state devices and secondary batteries. In glass matrices, transition metal ions show multiple oxidation states that lead to peculiar structures and to highly complex systems, which produce interesting optical, electrical and magnetic properties. Computational methods have been largely employed as complementary tool to experimental techniques, in order to improve the knowledge on the materials and their performances. In this work, Molecular Dynamic (MD) simulations have been performed on a series of alkali vanado-phosphate glasses in order to gain deep comprehension of the glass structure. The short and medium range order of the V4+ and the V5+ sites in terms of coordination, pair distribution function, V–O–V linkages, bridging and non-bridging oxygen distributions were calculated and discussed. Finally, the comparison between MD and experimental results shows a very good agreement allowing the validation of the computational models and highlights the correlations between the structure and the conduction mechanism in these glasses. This allows enriching the know-how on these glass systems that result still ambiguous until now.

2014 - Electrical conductivity of copper lithium phosphate glasses [Articolo su rivista]
Mugoni, Consuelo; Montorsi, Monia; Siligardi, Cristina; Himanshu, Jain

Copper based oxide glasses are especially interesting for the possibility of ionic-electronic mixed conduction, which has potential applications in energy and switching devices. Accordingly, lithium metaphosphate glasses are investigated within the (100-x) Li2O - xCu2O - 50P2O5 series, where Li+ ions are gradually replaced by copper ions. Based on the changes in glass transition temperature and thermal stability via structural modification, the glasses are shown to be predominantly ionic conductors. In fact, they exhibit signs of classic mixed mobile ion effect (MMIE), a hallmark of ion conduction in glass, which would be due to Li+ and Cu+ ions in the present case. © 2013 Elsevier B.V. All rights reserved.

2014 - Lithium vanado-phosphate glasses: Structure and dynamics properties studied by molecular dynamics simulations [Articolo su rivista]
Broglia, Giulia; Mugoni, Consuelo; Jincheng, Du; Siligardi, Cristina; Montorsi, Monia

Lithium vanado-phosphate glasses have been designated as possible cathode material for the next generation of solid state batteries, due to their high conductivity and mixed electronic–ionic conducting behaviours, which derive from the small polaron hopping between the vanadium ions with different valence state and the lithium ion diffusion. Therefore, the understanding of the behaviour of these glasses at the atomistic level can be an important aspect in designing compositions for these applications. To reach this goal, the structure and lithium ion diffusion behaviour in lithium vanado-phosphate glasses with mixed V4 + and V5 + ions were studied using molecular dynamics simulations. The results show that vanadium oxide generally plays an intermediate role in glass structure while there are subtle details depending on its concentration and oxidation states. The phosphorus network is depolymerized by the content of vanadium oxide, but phosphorus ions always contribute to the glass network, interposing to vanadium polyhedra. The V4 +single bondOsingle bondV5 + linkages, responsible for the polaron hopping mechanism, show a linear dependence to the V2O5/P2O5 ratio, which highlights a strong role of the interaction between the former ions. The lithium ion diffusion was studied by mean square displacement calculations and it was found that the self-diffusion coefficient just depends on the Li content.

2014 - Molecular dynamics simulation of amorphous HfO2 for resistive RAM applications [Articolo su rivista]
Broglia, Giulia; G., Ori; Larcher, Luca; Montorsi, Monia

HfO2 is widely investigated as the favoured material for resistive RAM device implementation. The structural features of HfO2 play a fundamental role in the switching mechanisms governing resistive RAM operations, and a comprehensive understanding of the relation between the atomistic properties and final device behaviour is still missing. In addition, despite the fact that ultra-scaled 10 nm resistive RAM will probably be made of amorphous HfO2, a deeper investigation of the structure is necessary. In this paper, the classical molecular dynamics technique was used to investigate the disordered atomic configuration of amorphous HfO2. The influence of density on both the atomistic structure and the diffusion of O species was carefully analysed. The results achieved showthat the atomistic structure of an amorphous HfO2 system is strongly affected by the density, and the amorphous system is rearranged in an atomic configuration similar to the crystalline configuration at similar densities. The diffusion of oxygen atoms increases with the decrease of the density, consistent with a less-packed atomic structure which allows for easier movement of this species.

2014 - New heat resistant PLA blends [Articolo su rivista]
Mohammad Kazem, Fehri; Patrizia, Cinelli; Thanh Vu, Phoung; Irene, Anguillesi; Sara, Salvadori; Montorsi, Monia; Mugoni, Consuelo; Stefano, Fiori; Andrea, Lazzeria

To compare the relative effectiveness of PDLA and LAK301 (LAK) the crystallization time of PLA in the blends was measured since this in an extremely important parameter in polymer processing and in industrial production. Using a DoE (Design of Experiments) approach, a mixture design was prepared to study the effect of OLA8 as a plasticizer and of LAK301 and PDLA as nucleating agents on the time to reach 50% of crystallization of PLLA in the blends.

2014 - Self-cleaning glass prepared from a commercial TiO2 nano-dispersion and its photocatalytic performance under common anthropogenic and atmospheric factors [Articolo su rivista]
Erika Iveth Cedillo, González; Raffaele, Ricco; Montorsi, Monia; Mauro, Montorsi; Paolo, Falcaro; Siligardi, Cristina

Nowadays, a wide range of self-cleaning building materials or colloidal solutions for the fabrication of photocalytic coatings are already commercially available. However, some practical limitations still restrict their widespread use in the building sector. For example, in normal household conditions, photocatalytic building materials are exposed to factors that can compromise their efficiency or promote the release of nanoparticles to the environment. In addition, most of the building materials are commonly exposed to atmospheric variables that may greatly differ depending on the geographical zone or the season of the year. In this work, TiO2 films prepared from a commercially available dispersion of nanoparticles were deposited over soda-lime glass substrates. The effects of (i) NaCl residues from the TiO2 nano-dispersion; (ii) treatment with model solutions that simulate the environmental and domestic weathering; (iii) the relative humidity and (iv) the substrate temperature on the photocatalytic activity versus stearic acid were evaluated. The obtained results indicate that these films are more efficient in environments with low humidity levels and relatively high temperatures. Therefore, their commercialization in dry and hot geographic zones would enable the best performance. Furthermore, it was found that these materials can be applied in houses without appreciable loss of efficiency, due to weathering from common cleaning agents or atmospheric factors, like rain or acid rain.

2013 - Improvement of the adhesion between TiO2 nanofilm and glass substrate by roughness modifications [Relazione in Atti di Convegno]
Erika Iveth Cedillo, Gonzalez; Montorsi, Monia; Mugoni, Consuelo; Mauro, Montorsi; Siligardi, Cristina

An increase of the adhesion between soda-lime glass substrate and TiO2 nanofilm was achieved by roughness modifications, treating the glass surface with acid or basic solutions. The study was organised through a D-optimal experimental design. The roughness (measured by AFM) and the weight loss were statistically analysed using MODDE 9.0 software. Subsequently, the correlation between the surface roughness and the adhesion (measured by scratch test) of the films was studied. The statistic analysis of the results indicates how the chemical treatments modify the roughness of the glasses and it was found that smooth surfaces enhance the adhesion of the films.

2013 - Tetracycline-Montmorillonite nanoclay for the treatment of H. pylori infection [Abstract in Atti di Convegno]
Iannuccelli, Valentina; Montorsi, Monia; Sacchetti, Francesca; Maretti, Eleonora; Coppi, Gilberto; Leo, Eliana Grazia

Purpose: To explore the potential benefit provided by an organically modified phyllosilicate in the problematic management of the Helicobacter pylori gastric infection that is one of the most prevalent infectious disease worldwide. Methods: An organically modified layered-silicate or nanoclay was produced by the intercalation of tetracycline (TC) into the interlayer of montmorillonite (MM) under two different pH reaction conditions (pH 3.0 and 8.7). MM-TC organoclays were characterized by EDX, XRD, FT-IR, DSC, drug content and in vitro release. Moreover, the organoclays were evaluated in vitro for mucoadhesiveness and buoyancy ability upon suspension in a sodium alginate hydrogel. Results: The reaction between clay and TC led to a complete MM cation (Na+ and Ca2+) exchange process, to an increase of MM characteristic interlayer spacing as well as to an involvement of NHR3+ group of TC, regardless of the medium pH value, as shown by EDX, XRD and FT-IR analyses. However, MM-TC obtained under alkaline condition determined a lower sorption of TC into clay in comparison with MM-TC obtained in acidic condition as well as a drug fraction weakly linked to MM and quickly released. Both the organoclays exhibited good mucoadhesion properties to mucin as well as to porcine gastric mucosa and good floatability in a sodium alginate water solution. Conclusion: TC intercalated into MM nanoplatelets and dispersed in an alginate hydrogel could represent an advantageous formulation allowing the antibiotic to distribute homogeneously on the gastric mucosa and to diffuse gradually into the gastric mucus layer where the microorganism is localized.

2012 - Characterization of vitreous enamel–steel interface by using hot stage ESEM and nano-indentation techniques [Articolo su rivista]
A., Zucchelli; Dignatici, Matteo; Montorsi, Monia; R., Carlotti; Siligardi, Cristina

In this study, phase transformation of the vitreous enamel and the interface steel–enamel during firing was analyzed. The thermal transformation of vitreous coating on steel was observed “in situ” with an environmental scanning electron microscopy and the mechanical properties of the steel–enamel interface were studied by using a nano-indenter. The interface reactions and the resulting structure can strongly influence the adhesion mechanism between glass coatings and the metal substrate. An in-depth investigation and structural characterization was therefore performed todefine the correlation between interface morphology and the final chemical and mechanical properties of the enamel–steel interface.

Broglia, Giulia; Montorsi, Monia; Larcher, Luca; Padovani, Andrea

In this scenario, the aim of this work is to analyse systematically the influence of the materialdensity on the structure of amorphous HfO2 (a-HfO2). We will focus on investigating theatomic structure in the short, medium and long range in order to understand which is the preferential atomic structure.The molecular dynamics technique has been chosen for this analysis because it permits to investigate accurately the short and medium structural order of this material.

2012 - Immobilization of Monolayer Protected Lipophilic Gold Nanorods on a Glass Surface [Articolo su rivista]
G., Ori; D., Gentili; Cavallini, Michela; M., Comes Franchini; Zapparoli, Mauro; Montorsi, Monia; Siligardi, Cristina

We present a novel process of immobilization of gold nanorods (GNRs) on a glass surface. Wedemonstrate that by exploiting monolayer protection of the GNRs, their unusual opticalproperties can be completely preserved. UV–visible spectroscopy and atomic forcemicroscopy analysis are used to reveal the optical and morphological properties of monolayerprotected immobilized lipophilic GNRs, and molecular dynamics simulations are used toelucidate their surface molecule arrangements.

2011 - Click Chemistry for the Assembly of Gold Nanorods and Silver Nanoparticles [Articolo su rivista]
E., Locatelli; Ori, Guido; M., Fournelle; R., Lemor; Montorsi, Monia; M., Comes Franchini

The synthesis of compact nanostructures with highly integratedfunctionalities through the controlled assembly ofnanoparticles (NPs) is potentially of broad interest in researchfields such as drug delivery, multimodal imaging, andelectronic devices. This concept seems to be particularlyimportant in view of the emerging concept of theranostic,according to which both therapeutic and diagnostic capabilitiescan be present in two nanostructures. A key step, however,is how to combine individual nanostructures withoutloosing the original properties.

2011 - Comprehensive physical modeling of forming and switching operations in HfO2 RRAM devices [Relazione in Atti di Convegno]
Vandelli, Luca; Padovani, Andrea; Larcher, Luca; G., Broglia; G., Ori; Montorsi, Monia; G., Bersuker; Pavan, Paolo

In this work we apply a physical model based on charge transport and molecular mechanics/dynamics simulations to investigate the physical mechanisms governing the RRAM forming and switching operations. The proposed model identifies the major driving forces controlling conductive filament (CF) formation and changes during RRAM switching, thus providing a tool for investigation and optimization of RRAM devices.

2011 - Electrical and Structural Characteristic of Copper Oxide (I) Containing Lithium Phosphate Glasses [Articolo su rivista]
Mugoni, Consuelo; Montorsi, Monia; Siligardi, Cristina; Jain, Himanshu

Oxide glasses containing transition metal ions are of enhanced interest because of their applications in information storage, electrical and optical switching devices. The aim of the present work is to design, fabricate and characterize semiconducting glasses containing copper oxide. In such glasses copper is expected to provide mixed conduction with contributions from copper ions as well as from polarons to ionic and electronic conductivity, respectively. Different compositions belonging to the (50-x)Li 2O-xCu 2O-50P 2O 5 (0<x<20 mol%) system were synthesized by melt quench method. The P 2O 5 mol% was kept constant at 50 mol% while the effect of both Cu 2O and Li 2O on the electrical properties of the glass material was investigated considering the progressive substitution of the mol% Cu 2O by Li 2O. Varying the mole percentage of copper oxide in lithium cuprous phosphate (Li 2O-Cu 2O-P 2O 5) system, we are assessing these relative contributions to overall conduction process.

2011 - Insight into the Structure of Vanadium containing Glasses: a Molecular Dynamics Study [Articolo su rivista]
Ori, Guido; Montorsi, Monia; Pedone, Alfonso; Siligardi, Cristina

In this manuscript, classical molecular dynamics simulations (MD) have been applied to study the short and medium range order of very complex vanadium containing glasses with the aim of improving the first microscopic picture of such materials. A rigid ionic force-field has been extended to include the V5+-O, V4+-O and Cu2+-O interatomic pair parameters and tested to reproduce structural properties of known crystal phases with quite good accuracy. Then the structure of Na2O-SiO2, CaO-MgO-Al2O3-SiO2 and Na2O-P2O5 glass compositions in which vanadium is present in the range 1-72 wt% (0.3-60 mol.%) have been fully described in terms of vanadium local structure and Qn distributions. A fairly good agreement was found with experimental data further validating our computational models and providing a computational approach that could be used and extend to investigate in detail the structural information (V-V distances, V-O-V linkages and BO/NBO) directly correlated to macroscopic properties of application interest.

2010 - Ceria-containing frit for luster in modern ceramic glaze [Articolo su rivista]
Siligardi, Cristina; Montecchi, Monica; Montorsi, Monia; Pasquali, Luca

The main goal of this work was to study the formation of theluster effect in a glaze manufactured from a ceria-containingfrit. The glazes obtained under industrial firing were studied usingX-ray photoelectron spectroscopy, X-ray diffraction at roomtemperature and high temperature, and scanning electron microscopywith energy-dispersion spectroscopy. The mechanismof the luster effect on the surface was explained. The resultsindicated that the glaze presents iridescent colors on the surface,mainly associated with the formation of a very thin layer ofCeO2 crystals.Moreover, the CeO2 crystals show a preferentialorientation and different dimensions. The CeO2 crystallizationon the glaze was also studied using a hot-stage X-ray technique.

2010 - La modellazione quale strumento per la previsione del comportamento e delle funzionalità [Articolo su rivista]
Cannillo, Valeria; Montorsi, Monia

2010 - Microstructural Characterisation and Electrical Properties of Multiwalled Carbon Nanotube/Glass-Ceramic Nanocomposites [Articolo su rivista]
Giovanardi, Roberto; Montorsi, Monia; Ori, Guido; . J., Cho; T., Subhani; A. R., Boccaccini; Siligardi, Cristina

We report on an improved processing method for fabricating multiwalled carbon nanotubes/glass-ceramic nanocomposites based on vanadium doped silicate glass matrices. Starting from the design of a stable aqueous dispersion of CNTs, achieved using a cationic surfactant, the interaction of CNTs with glass particles in suspension was improved using a co-solvent that provided access to nanocomposites exhibiting high quality CNT distribution in the matrix, which was confirmed by detailed micro/nano-structural and morphological characterisation. Considering that very few studies have focused on the functional properties of CNT/glass composites, in the present investigation the electrical resistivity of CNT/glass composites was measured and it was demonstrated that higher electrical conductivity values were obtained compared to previous similar materials fabricated by conventional powder processing.

2010 - Montmorillonite as drug delivery system for gentamicin [Abstract in Atti di Convegno]
Bellini, Alessia; Coppi, Gilberto; Montorsi, Monia; Ori, Guido; Iannuccelli, Valentina

Clays are common ingredients in pharmaceutical and cosmetic formulations as active substances (gastrointestinal protectors, osmotic oral laxatives, antidiarrhoeaics, topical antibacterials and antinflammatories) and excipients in solid forms (tablet, capsules, powder), liquid forms (suspensions, emulsions) or semisolid forms (ointments, creams). Only some clay minerals, a combination of Al or Mg octahedra and Si tetrahedra (phyllosilicates), including kaolin, talc, smectites and fibrous clays have beneficial effects in dermatological and cosmetic applications (geotherapy, palotherapy) according to their rheological and thermal properties as well as cation exchange capacity (CEC) and absorption. More, the intercalation of several drugs or cosmetic substances in smectites could represent an advantageous approach to design delivery systems for the topical use. Clay-drug interaction affects the properties of both the dosage form (viscosity, flow property) and the intercalated drug (stability , release, absorption).Among the mineral clays, montmorillonite (MMT) has high specific surface area and it exhibits good adsorption ability, cation exchange capacity, standout adhesive ability and drug-carrying capability. As a result of clay structural and chemical characteristics, montmorillonite, a 2:1 (ratio of silica tetrahedra to aluminium and/or magnesium octahedra) layered silicate, can accomodate therapeutic compounds between the layers generating a host for oral and topical drug delivery.The present work aims to evaluate the intercalation of gentamicin molecules into MMT clay to obtain a modulating drug delivery carrier for antibiotic skin treatment. More, clay antibacterial activity could produce a synergistic effect.The intercalation process of gentamicin into the MMT interlayer at different pH value and drug concentration was examined. MMT-gentamicin hybrid was characterized by X-ray diffraction, Fourier transformed infrared, ultraviolet-visible spectroscopy, thermal analysis, differential scanning calorimetry and molecular dynamics simulation.

2010 - Montmorillonite as efficient carrier of gentamicin used for antibiotic treatment: comparison of MD simulations with experiments [Abstract in Atti di Convegno]
Ori, Guido; Montorsi, Monia; Bellini, Alessia; Iannuccelli, Valentina; Siligardi, Cristina

The presented work shows the potential of a montmorillonite-based clay mineral (bentonite) to contribute to the development of novel antibiotic materials. In our knowledge, it is the first time the have been tested the intercalation of gentamicin molecules in montmorillonite as a drug delivery carriers for antibiotic treatment.Comparison of experimental measurements (XRD, TGA, DTA) with simulations (MD modelling) have provided a more detailed understanding of the geometry, organization of gentamicin molecules confined in the cationic clay. By MD simulations it has been possible obtain a further insight into the interactions between the organic guest and the clay framework in view to optimize the cationic exchange process.

2010 - Structural Characterization of Erbium Containing Glasses by Using Molecular Dynamics Simulation [Capitolo/Saggio]
Montorsi, Monia; Ori, Guido; Siligardi, Cristina

Erbium containing glasses cover an important role in optical communications such as optical amplifiers. It is well know that the concentration of erbium into the glass influences the optical response of the material, therefore in the last years particular attention was devoted to the analysis and characterization of the erbium local distribution in the glass network. The presence of high erbium concentration in the glass is correlated to the formation of Er3+ based clusters and this inhomogeneous distribution of the rare earth ions induces changes in the energy transfer between neighbouring ions leading to the concentration quenching of luminescence, experimentally observed for this class of optical materials. In this communication, the structural evolution occurring in the erbium sites, its modifier role and the changes induced by the alumina addition in the glasses have been extensively studied by using molecular dynamics technique. The effect of alumina on the clustering effect, typical of the glasses containing high erbium concentration, was defined for three main systems characterized by the presence of increased percentage of erbium oxide in the glass formulation.

2009 - Lead free Cu-Containing Frit for Modern Metallic Glaze [Articolo su rivista]
Siligardi, Cristina; Montecchi, Monica; Montorsi, Monia; Pasquali, Luca

A lead-free frit containing high amount of copper and its glazeconceived for fine porcelain stoneware tiles were investigated.The glazes obtained under industrial firing were studied using Xrayphotoelectron spectroscopy, X-ray diffraction, optical andscanning electron microscopy with energy dispersion spectroscopy.The mechanism of the red color formation on the surfacewas explained. The results indicated that the glaze presents ametallic gloss and iridescent colors on the surface, mainly associatedto the formation of CuO crystallites and Cu metallicparticles. Moreover, the Cu glaze showed a good chemical durability;this is particularly interesting because commercial Cufrits usually present poor chemical properties.

2009 - Nova frita pertencente ao sistema CaO-ZnO-SiO2 para aplicacoes ceramicas [Articolo su rivista]
Siligardi, Cristina; Mugoni, Consuelo; D., Venturelli; Montorsi, Monia; A. P., Novaes de Oliveira

O desenvolvimento deste trabalho se originou do conhhecimento adquirido e compartlhado, com empresas produtoras e, em geral, com a opiniao publica, sobre a importancia da sustendabilidade ambiental das atividades industriais. Neste contexto a visando reduzir o imacto ambiental, foi utilizada una nova frita, pertecente ao sistema CaO-ZnO-SiO2 (CZnS), como materia prima integrante de massa de gres porcelanato e em substitucao a maetrias prima comunemente utilizada na preparacao de esmaltes para suportes ceramicos.

2008 - Local and medium range structure of erbium containing glasses: a molecular dynamics study [Articolo su rivista]
Corradi, Anna; Cannillo, Valeria; Montorsi, Monia; Siligardi, Cristina

Erbium containing glasses cover an important role in optical communications and laser technology. The local environment of the ionsconstituting the three dimensional network exerts a strong influence on the chemical and physical properties of the glasses. In particularthe network modifier cations strongly influence the short and intermediate range order of the glass structure. The structural modificationsinduced by the alumina addition in the glass matrix, as a function of the erbium oxide concentration, have been studied using moleculardynamics (MD) simulations. While at low Er2O3 concentration the network former action of the Al3+ leads to a more polymerized glassnetwork, at higher Er2O3 content the influence of the alumina on the erbium local structure is limited. Further investigation points outmicro-heterogeneity in the Na+ and Ca2+ distribution as a function of the alumina concentration.

2008 - Sintering and crystallization of CaO-Al2O3-ZrO2-SiO2 glasses containing different amount of Al2O3 [Articolo su rivista]
Siligardi, Cristina; Montorsi, Monia; Lusvarghi, Luca; Vernia, Cecilia

In this work several complementary techniques have been employedto carefully characterize the sintering and crystallizationbehavior of CaO–Al2O3–ZrO2–SiO2 glass powder compactsafter different heat treatments. The research started from a newbase glass 33.69 CaO–1.00 Al2O3–7.68 ZrO2–55.43SiO2(mol%) to which 5 and 10 mol% Al2O3 were added. The glasseswith higher amounts of alumina sintered at higher temperatures(9531C [lower amount] vs. 9871C [higher amount]). Acombination of the linear shrinkage and viscosity data allowedto easily find the viscosity values corresponding to the beginningand the end of the sintering process. Anorthite and wollastonitecrystals formed in the sintered samples, especially at lowertemperatures. At higher temperatures, a new crystalline phasecontaining ZrO2 (2CaO. 4SiO2 . ZrO2) appeared in all studiedspecimens.

2007 - Glass-alumina Functionally Graded Materials produced by plasma-spraying [Relazione in Atti di Convegno]
Cannillo, Valeria; Lusvarghi, Luca; Manfredini, Tiziano; Montorsi, Monia; Siligardi, Cristina; Sola, Antonella

The present work was focused on glass-alumina functionally graded materials. Thesamples, produced by plasma spraying, were built as multi-layered systems by depositing severallayers of slightly different composition, since their alumina and glass content was progressivelychanged. After fabricating the graded materials, several, proper characterization techniques were setup to investigate the gradient in composition, microstructure and related performances. A particularattention was paid to the observation of the graded cross sections by scanning electron microscopy,which allowed to visualize directly the graded microstructural changes. The scanning electronmicroscopy (SEM) inspection was integrated with accurate mechanical measurements, such assystematic depth-sensing Vickers microindentation tests performed on the graded cross sections.

2007 - Glass-ceramic Functionally Graded Materials produced with different methods [Articolo su rivista]
Cannillo, Valeria; Lusvarghi, Luca; Manfredini, Tiziano; Montorsi, Monia; Siligardi, Cristina; Sola, Antonella

Functionally graded materials (FGMs) are innovative composite materials characterized by a gradual spatial change in composition, microstructure and related properties. This work was focused on glass-alumina functionally graded materials, produced via percolation of molten glass into a sintered polycrystalline alumina substrate and via plasma spraying. The glass composition, belonging to the CaO-ZrO2-SiO2 system, was purposely designed in order to minimize the difference between the coefficients of thermal expansion of the constituent phases, which may induce thermal residual stresses in service or during fabrication. The ingredient materials as well as the resultant FGMs were carefully characterized. In particular, a great attention was devoted to the microstructural investigation of the penetration profile. (c) 2006 Elsevier Ltd. All rights reserved.

2007 - Microstructural and tribological comparison of HVOF-sprayed and post-treated M-Mo-Cr-Si (M = Co, Ni) alloy coatings [Articolo su rivista]
Bolelli, Giovanni; Cannillo, Valeria; Lusvarghi, Luca; Montorsi, Monia; F., PIGHETTI MANTINI; M., Barletta

High velocity oxygen-fuel (HVOF)-spayed wear resistant Co-28%Mo-17%Cr3%Si and Ni-32%Mo-15%Cr-3%Si coating, both as sprayed and after heat treatments at 600°C for 1h, have benn studied.

2006 - Analysis of crack propagation in alumina-glass functionally graded materials [Relazione in Atti di Convegno]
Cannillo, V.; Lusvarghi, L.; Manfredini, T.; Montorsi, M.; Siligardi, C.; Sola, A.


2006 - Design and optimisation of glass-celsian composites [Articolo su rivista]
Cannillo, Valeria; E., Carlier; Manfredini, Tiziano; Montorsi, Monia; Siligardi, Cristina

The aim of this paper is to fabricate novel glass matrix composites reinforced by means of celsian particulate. In fact. the attractive features of celsian, such as chemical stability and high mechanical resistance, can be favourably exploited in order to obtain enhanced-performance composites with respect to bulk glass. A design of experiments (DOE) procedure has been utilized to optimise the fabrication route of glass-celsian composites. This method allowed the determination of the optimal processing conditions for the obtainment of a fully dense material with a good particulate dispersion.

2006 - Glass alumina composite coatings by plasma spraying. Part II: microstructure-based modelling of mechanical properties [Articolo su rivista]
Bolelli, Giovanni; Cannillo, Valeria; Lusvarghi, Luca; Manfredini, Tiziano; Montorsi, Monia

The mechanical properties of composite glass-alumina coatings produced by plasma spraying, as described in Part 1, were numerically characterized with relation to the peculiar microstructure. Finite element meshes were created for the most significant coating typologies, starting from SEM acquired microstructures. The coatings elastic properties and fracture behaviour were characterized as a function of relevant microstructural features. The results confirm that the coatings are anisotropic, with a lower elastic modulus in the direction perpendicular to the substrate plane (spray direction), because of the lamellar microstructure; increasing the alumina volume fraction increases the elastic modulus value both in the spray and transverse direction. Moreover, it is found that cracks start from large, irregular pores, and propagate easily through the glass areas, but are stopped by alumina. Smaller individual glass areas hinder crack propagation. The post-deposition thermal treatment described in Part I produces tensile residual stresses in the glass and compressive ones in the alumina; thus, the arresting effect of the latter on cracks propagation is greatly enhanced. (c) 2005 Elsevier B.V. All rights reserved.

2006 - Influence of Al2O3 addition on thermal and structural properties of erbium doped glasses [Articolo su rivista]
Corradi, Anna; Cannillo, Valeria; Montorsi, Monia; Siligardi, Cristina

Changes in the structural properties of Er3+ doped soda-lime silicate glasses were investigated as a function of Al2O3 content. A combined approach of experimental techniques and molecular dynamic simulations (MD) was used to evaluate the structural features directly correlated to the glass properties. The experimental results in term of density, thermal properties as well as microstructural and mineralogical data showed a significant variation when increasing the alumina content from 10 mol% to 15 mol%. These results were compared to the MD information and discussed: changes in erbium and aluminium local configuration, due to the glass structural evolution as a function of the alumina concentration, have been investigated.

2006 - Microscale computational simulation and experimental measurement of thermal residual stresses in glass-alumina functionally graded materials [Articolo su rivista]
Cannillo, Valeria; Montorsi, Monia; Siligardi, Cristina; Sola, Antonella; G., DE PORTU; L., Micele; G., Pezzotti

Glass-alumina functionally graded materials are new attractive composite materials, that can achieve peculiar mechanical properties due to their gradual compositional variation. Nevertheless, the difference between the coefficients of thermal expansion of the constituent phases may result in significant thermal residual stresses in service or during fabrication. A proper (glass formulation can minimize the mismatch in thermo-mechanical properties, thus relevantly reducing the mean value of the resultant thermal stresses. However, it is a crucial requirement to evaluate the effect of microstructural discreteness and randomness oil the actual stress distribution in functionally graded materials. With this aim,a computational model which applies the finite element method at the microscale is used. The careful modelling of the real microstructural details enables to accurately predict the local stress values and distribution. In order to verify the reliability of the computational simulations, the residual thermal stresses were also experimentally measured by means of a piezo-spectroscopic technique. The comparison between the numerical and the experimental results validate the microstructure-based model.

2006 - Microstructure-based modelling and experimental investigation of crack propagation in glass-alumina functionally graded materials [Articolo su rivista]
Cannillo, Valeria; Manfredini, Tiziano; Montorsi, Monia; Siligardi, Cristina; Sola, Antonella

The aim of the present work was the determination of the fracture mechanisms in glass-alumina functionally graded materials (FGMs). The investigation was performed by means of a combined approach based on microscale computational simulations, which provided for an accurate modelling of the actual FGM microstructure, and experimental analysis. The numerical results proved that microstructural defects, such as pores, deeply influenced the damage evolution. On the contrary, the minimization of the mismatch in the coefficients of thermal expansion of the ingredient materials allowed to obtain low thermal residual stresses, which did not relevantly affect the crack propagation. In order to support the numerical model, microindentation tests were performed on the cross-section of FGM specimens and the experimentally observed crack paths were compared to the computationally predicted ones. (c) 2005 Elsevier Ltd. All rights reserved.

2006 - Modeling of ceramic particles filled polymer-matrix nanocomposites [Articolo su rivista]
Cannillo, Valeria; Bondioli, Federica; Lusvarghi, Luca; Montorsi, Monia; M., Avella; M. E., Errico; M., Malinconico

In this work, the mechanical properties of polymer matrix-ceramic fillers nanocomposites were investigated. A PCL (poly-caprolactone) matrix was reinforced with increasing amount of nano-sized silica particles in the range 1-2.5% by weight, and the resulting properties were determined as a function of reinforcement characteristics and volume fraction. In order to gain a deeper insight into the mechanical behaviour of such nanocomposites, a numerical model able to reproduce the peculiar composite features was set up. The study focussed on the effect of particles size and amount on the achieved increment in the overall stiffness. The computational approach revealed that a third phase, namely the interphase, has to be taken into account in the model in order to accurately reproduce the experimental results.

2005 - Characterisation of glass matrix composites reinforced with lead zirconate titanate particles [Articolo su rivista]
Cannillo, Valeria; Manfredini, Tiziano; Montorsi, Monia; F., Tavoni; Ej, Minay; Ar, Boccaccini

A new type of glass matrix composite reinforced with ferroelectric particulate secondary phase was investigated. Samples containing lead zirconate titanate (PZT) particles in a silicate lead glass were fabricated. Various sintering strategies were tested in order to optimise the processing route. The densest samples were obtained by hot-pressing. The composites were characterized by means of SEM observations, X-ray diffraction, differential thermal analysis and Vickers indentations. In order to get a deeper insight into the thermo-mechanical behaviour of the material, a FEM based numerical model was prepared and applied. In particular, the crack-particle interaction was assessed and thus possible toughening mechanisms were investigated. By means of the numerical modelling supported by SEM observations, traditional toughening mechanisms (e.g. crack deflection, particle debonding) were ruled out. Since the experimentally measured indentation fracture toughness of the composite is significantly higher than that of the unreinforeed glass, the findings suggest that a new toughening mechanism may be active, based on the piezoelectric effect.

2005 - Experimental characterization and computational simulation of glass-alumina functionally graded surfaces [Relazione in Atti di Convegno]
Cannillo, Valeria; Manfredini, Tiziano; Montorsi, Monia; Siligardi, Cristina; Sola, A.

Functionally graded materials are a new and attractive class of materials incorporating an engineered spatial variation in composition and/or microstructure: this idea has immediately revealed successful since it allows to reach peculiar mechanical properties such as resistance to wear and contact damage. As a matter of fact, the final behaviour of a Functionally Graded Material is mainly influenced by its graded composition and/or microstructure. Therefore a good fabrication technique should provide a high control and reproducibility of the spatial variation in composition and/or microstructure; on the other hand, a reliable model should take into account the gradient in order to accurately predict the final behaviour of a Functionally Graded Material. The present study is focused on glass-alumina FGMs: the compositional variation, which occurs along only one direction, has been realized through percolation of a molten glass into a bulk polycrystalline alumina. The resulting Functionally Graded Coatings have been carefully characterized through Scanning Electron Microscopy, X-ray diffraction, classical mechanical tests and analysis. Moreover, their behaviour has been modeled by means of a microstructure-based FEM method. A great attention has been paid to the validation of the computational model on the basis of the experimental data. Furthermore, the experimental and the computational approaches have been combined in order to define the correlation between fabrication parameters, such as time and temperature, and resulting gradients in composition and microstructure as well as related performances. Since changes in material properties can be easily evaluated, the resulting model may be useful to simulate the material response to a given thermo-mechanical loading and to tailor the gradient as a function of the specific application.

2005 - La modellazione a calcolatore nella scienza dei materiali [Articolo su rivista]
Cannillo, Valeria; Montorsi, Monia

Tecniche di modellazione a calcolatore nella scienza dei materiali

2005 - Mechanical performance and fracture behaviour of glass-matrix composites reinforced with molybdenum particles [Articolo su rivista]
Cannillo, Valeria; Leonelli, Cristina; Manfredini, Tiziano; Montorsi, Monia; Veronesi, Paolo; E. J., Minay; A. R., Boccaccini

A borosilicate glass-matrix composite has been fabricated by addition of molybdenum particles in various volume fractions. In order to systematically investigate the effect of metallic particulate reinforcement on the overall composite mechanical behaviour, a FEM based numerical model was prepared. The study focused on the global elastic and fracture response of the composites. By studying crack propagation patterns, toughening mechanisms such as crack deflection and load transfer were detected, thus enabling to assess the influence of second phase volume fraction on composite fracture toughness. Microscopy observations of fracture surfaces were performed to support the numerical results. © 2005 Elsevier Ltd. All rights reserved.

2005 - New frontiers in engineered materials: fabrication processes and relevant applications of Functionally Graded Materials [Articolo su rivista]
Cannillo, Valeria; Manfredini, Tiziano; Montorsi, Monia; Siligardi, Cristina; Sola, Antonella

Functionally GradedMaterials (FGMs) are a newand attractive class ofcomposite materials,characterized by anengineered spatial variationin composition andmicrostructure. Anappropriate design of thecompositional andmicrostructural gradientensures a gradual change ofproperties andperformances, which can betailored to the assignedapplication requirements.The optimization of the finalFGM, however, isconditioned not only by theunderstanding of thecorrelation existing betweencomposition/microstructureand material behaviour, butalso by the adoption of asuitable fabricationtechnique. In the presentpaper, therefore, specialattention will be paid to theproduction of FunctionallyGraded Materials. Finally abrief overview of theirapplications will beprovided

2005 - Structural characterization of neodymium containing glasses by molecular dynamics simulation [Articolo su rivista]
Corradi, Anna; Cannillo, Valeria; Montorsi, Monia; Siligardi, Cristina; Cormack, An

Structural characterization of neodymium containing glasses was performed by using molecular dynamic simulations. Chemical and physical properties of glasses are strongly related to the local environment of the different ions constituting the three dimensional network. In rare earth containing glasses the modifications of the basic structural units and the physical properties of the host material strongly depend on the rare earth ion content. In this work molecular dynamic simulations (MD) have been used to characterize the structural modification induced by the Nd3+ addition into a silicate glasses. The increase of the NBO species in the glass structure has been observed as a results of the increasing Nd2O3 content. This results compare well with the experimental evidences that indicates the glass depolymerization promoted by the neodymium addition. The structural length scale associated with the rare earth clustering process, experimentally observed, have been also investigated. MD results reveals the presence of Nd-O-Nd linkages which indicate the possibility of the rare earth cations to clusterize in the glass network. The presence of Nd3+ rich regions promotes the concentration quenching phenomena that are associated to the drastic changes in the glass amplification efficiency experimentally observed for neodymium containing glasses.

2005 - The anorthite-diopside system: Structural and devitrification study. Part II: Crystallinity analysis by the Rietveld-RIR method [Articolo su rivista]
Barbieri, Luisa; Bondioli, Federica; Lancellotti, Isabella; Leonelli, Cristina; Montorsi, Monia; Ferrari, Anna Maria; Miselli, Paola

Abstract:The crystallization behavior of 10 binary glasses belonging to the CaO–MgO–Al2O3–SiO2 quaternary system and two glasses corresponding to anorthite and diopside composition was investigated by X-ray diffraction, thermal, and thermomechanical analyses, and scanning electron microscopy. Particular emphasis is laid on the quantitative X-ray diffraction analysis by the Rietveld–reference intensity ratio combined procedure, which seems to be a useful tool to obtain time–temperature–transformation diagrams. Results showed that to obtain glass–ceramics with a significant crystalline phase presence, it is necessary to treat samples at 1000°C for 4 h or at 1100°C for 1 h.

2005 - The anorthite-diopside system: structural and devitrification study. Part I: structural characterization by molecular dynamic simulations [Articolo su rivista]
Bonamartini Corradi, A.; F., Bondioli; Cannillo, Valeria; Ferrari, Anna Maria; Lancellotti, Isabella; Montorsi, Monia

Molecular dynamic simulations of glasses belonging to the anorthite-diopside system have been performed in order to obtain an atomistic description of the material's structure. The structural parameters obtained by the simulations allow to confirm that the glass materials are characterized by a very similar short-range environment. The main differences have been observed in the intermediate-range order of the structure that describe the distribution and the packing of the tetrahedra constituting the three-dimensional networks. It is shown that the glass materials with composition close to the two extremes, corresponding to the pure glass anorthite or pure glass diopside, display the typical structural features of the tectosilicates and inosilicates subclass of minerals, respectively, to which anorthite and diopside crystals belong.

2004 - Characterisation of CaO-ZrO2-SiO2 glasses by MAS-NMR and molecular dynamics [Articolo su rivista]
Barbieri, Luisa; Cannillo, Valeria; Leonelli, Cristina; Montorsi, Monia; Siligardi, Cristina; P., Mustarelli

In this work a wide series of compositions, belonging to the CZS ternary system, are analysed. The linear expansion coefficient of the glass materials is experimentally determined and the results are interpreted by comparison with the structural information derived by molecular dynamics simulations and by Si-29-MAS-NMR. The analysis of the alpha values indicate that, while the ZrO2 acts as network former in these glasses, CaO shows network modifier behaviour producing a decrease of the network complexity. The characterisation of the short and intermediate range structure, obtained by the MD and Si-29-MAS-NMR analysis, allows one to define the relationships between the structure modifications induced by the different oxides, and the physical properties of the glasses experimentally observed.

2004 - Computational simulations for the optimisation of the mechanical properties of alumina-glass Functionally Graded Materials [Capitolo/Saggio]
Cannillo, Valeria; Manfredini, Tiziano; Montorsi, Monia; Siligardi, Cristina; Sola, Antonella

Functionally graded materials are finding increasing applications especially as protective coatings, due to their mechanical properties such as resistance to wear and contact damage. It is well known that the microstructure of FGMs governs the resulting global properties. Finite element simulations can be successfully used to characterize the performance of these materials, provided that the computational model is able to take into account microstructural variations along the thickness. In this work, Functionally Graded Materials obtained by percolation of a glass into a bulk polycrystalline alumina are considered and the effect of the microstructure on the overall behavior is investigated by means of a microstructure-based FEM approach. The model is validated by comparison with experimental data, and can be employed in order to optimize the design of these graded surfaces.

2004 - Computational simulations for the optimization of the mechanical properties of alumina-glass functionally graded materials [Capitolo/Saggio]
Cannillo, Valeria; Manfredini, Tiziano; Montorsi, Monia; Siligardi, Cristina; Sola, Antonella

Computational simulations for the optimization of the mechanical properties of alumina-glass functionally graded materials

2004 - Experimental and computer simulation study of glasses belonging to diopside-anorthite system [Articolo su rivista]
Barbieri, Luisa; Corradi, Anna; Lancellotti, Isabella; Leonelli, Cristina; Montorsi, Monia

The glasses belonging to the CaO-MgO-Al2O3-SiO2 quaternary system are materials largely used in industrial applications by virtue of their melting and devitrifible properties. A systematic study of several compositions falling in the anorthite (CaO-Al(2)O(3)2SiO(2))-diopside (CaO-MgO-2SiO(2)) system has been carried out by means of thermal and physical measurements in order to obtain the relationships between the structure and the properties of the glasses. The experimental evidence has been compared to molecular dynamic simulation results. Attention has been devoted to the definition of the structural role in the glass formulation played by Al3+ and Mg2+ which can behave as network formers or modifiers depending on their coordination number in the structure.

2004 - Investigation of the mechanical properties of Mo-reinforced glass-matrix composites [Articolo su rivista]
Cannillo, Valeria; Manfredini, Tiziano; Montorsi, Monia; A. R., Boccaccini

One approach for reducing the inherent brittleness and flaw sensitivity of glass is to fabricate a composite material by incorporating particles or fibers in the glass matrix. In order to fully understand the toughening mechanisms in composites, it is useful to develop predictive models able to describe the mechanical behavior and its dependence on microstructure. To this aim, numerical models can be used in order to assess the effect of the glass-matrix composite microstructure on the effective macroscopic mechanical and fracture properties. An innovative microstructure-based finite element code is used to describe the mechanical performance of glass matrix composites. This code is able to convert digitized images of the material microstructure into a finite element grid, so that all microstructural details such as inclusion size, morphology and volume fraction can be incorporated in the model. In this study, a borosilicate glass matrix composite reinforced with molybdenum particles is characterized using the aforementioned microstructure-based FEM approach in terms of residual stresses and elastic properties.

2004 - Preparation, characterisation and computational study of poly(epsilon-caprolactone) based nanocomposites [Articolo su rivista]
M., Avella; Bondioli, Federica; Cannillo, Valeria; Me, Errico; Ferrari, Anna Maria; B., Focher; M., Malinconico; Manfredini, Tiziano; Montorsi, Monia

In recent years, scientific and industrial interest has been focused on the preparation of organic/inorganic nanocomposites because of their unique hybrid properties correlated with the enormous interfacial adhesion region that is a characteristic of nanoparticles. The objective of the whole research was to improve poly-caprolactone (PCL) mechanical and barrier performances by using silica spherical nanoparticles for filling. In particular, in order to improve the polymeric matrix/inorganic nanofiller's interfacial adhesion and consequently to achieve a fine nanometric dispersion, silica nanoparticles have been chemically modified by grafting onto them a hydroxyl end-capped PCL, after wheich they have been melt blended with high molecular weight PCL. In the present paper, details on the synthesis, morphology and mechanical properties of the prepared nanocomposites are reported. Moreover, a numerical tool has been used to predict the mechanical properties of the nanocomposite, starting from the morphology of the material observed by scanning electron micrography, and the individual properties of the constituents.

2004 - Strctural characterization of rare earth containing glasses by molecular dynamic simulation [Relazione in Atti di Convegno]
A., Bonamartini Corradi; Cannillo, Valeria; Montorsi, Monia; Siligardi, Cristina; A. N., Cormack

rare-earth (RE) containing glasses are largely used in technological applications such as optical fiber amplifiers, upconversion and glass laser. Glasses containing respectively Nd2O3 and Er2O3 are considered and the data obtained by MD simulations are used to analyse the different environment of Nd3+ and Er3+ in the glass matrix.

2004 - Use of numerical approaches to predict mechanical properties of brittle bodies containing controlled porosity [Articolo su rivista]
Cannillo, Valeria; Manfredini, Tiziano; Montorsi, Monia; Ar, Boccaccini

when designing a porousmaterial, it is important to control not only the porosityand pore morphology, but also the pore spatial positioning,if the mechanical properties, in particular fracturestrength, are to be optimized. To this aim, suitableproduction techniques should be developed in order toguarantee an homogeneous dispersion of pores.

2003 - Computational simulations for the assessment of the mechanical properties of glass with controlled porosity [Articolo su rivista]
Cannillo, Valeria; Leonelli, Cristina; Manfredini, Tiziano; Montorsi, Monia; Ar, Boccaccini

Porous glass with closed controlled porosity is used as a model system in order to numerically assess the effect of pores on the macroscopic mechanical and fracture behavior of brittle solids. A computational code called OOF, which converts digitalized two-dimensional (2-D) images of materials microstructures into finite element meshes, is adopted, so that the effect of 2-D microstructural features (e. g. pore size and shape) on the global mechanical response of the material can be determined. Firstly, microstructures of porous glass bodies containing isolated pores were considered. These specimens were numerically investigated in terms of fracture initiation and propagation: the numerical model predicted that larger pores initiate fracture, in agreement with experimental results. Then, the effect of porosity on the elastic and fracture properties was thoroughly investigated by means of model two-dimensional microstructures consisting of selected area fractions of pores (equivalent to pore volume fractions in three dimensions) and with prescribed pore shape, orientation and dimensions. In particular, the effect of pore dimension and shape was studied, finding that the critical stress for crack initiation scales with pore dimension and aspect ratio, i.e. oblate and larger pores oriented perpendicularly to the stress direction cause a higher reduction of strength of the specimen. Finally, several 2-D microstructures characterized by different values of area fraction of pores of the same shape were investigated, in order to determine the variation of elastic properties and the fracture response of porous glasses with pore content. The study confirms the suitability of the 2-D OOF code to investigate the mechanical and fracture behavior of porous materials. Issues regarding the limitation of the model due to its 2-D character are also discussed where appropriate.

2003 - Experimental and MD simulations study of CaO-ZrO2-SiO2 glasses [Articolo su rivista]
Barbieri, Luisa; Cannillo, Valeria; Leonelli, Cristina; Montorsi, Monia; P., Mustarelli; Siligardi, Cristina

Glasses belonging to the CaO-ZrO2-SiO2 ternary system were prepared by melting raw materials at 1600°C. Several properties of the glassy materials, such as density and thermal behavior, were experimentallydetermined, and the results were interpreted by comparison with the structural information derived frommolecular dynamics simulations and from 29Si-MAS NMR. A detailed analysis of the short- and intermediaterangestructure was performed to define the role played by the different atoms present in the glass formulationand to correlate the structural modifications to the macroscopic properties of this class of glasses.

2003 - Functionally Graded Materials: a review of fabrication processes and modelling of properties [Articolo su rivista]
Cannillo, Valeria; Manfredini, Tiziano; Montorsi, Monia; Siligardi, Cristina; Sola, A.

Review of FGM

2003 - Short range order characterization of materials belonging to the CaO-MgO-Al2O3-SiO2 system: a molecular dynamic study [Articolo su rivista]
Corradi, Anna; Cannillo, Valeria; Montorsi, Monia

characterization of glasses belonging to the CaO-MgO-Al2O3-SiO2 system by MD simulations

2003 - Simulazioni computazionali per lo studio di materiali di interesse applicativo [Articolo su rivista]
Cannillo, Valeria; Manfredini, Tiziano; Montorsi, Monia

descrizione di tecniche di modeling per materiali di interesse applicativo

Lancellotti, Isabella; Leonelli, Cristina; Montorsi, Monia; Pellacani, Gian Carlo; Siligardi, Cristina; C., Meneghini

In this work several complementary techniques have been employed to carefully characterise the structure of CaO–ZrO2–SiO2 glasses as a function of Zr content. The research started from the basic binary system 40CaO.60SiO2 (wt%) to which 5, 10, 15 and 20 wt% ZrO2 has been added.Chemical and physical characterisation has been performed using classical techniques such as thermal analyses (differential thermal analysis and dilatometery) and water chemical resistance. Deeper insight on the intimate structure of the glasses has been achieved through molecular dynamics simulations and x-ray absorption spectroscopy. All results have been combined in order to accurately describe the role played by the different oxides in determining the properties of the glass. Particular carehas been devoted to the role of zirconia.

2002 - Experimental versus computer simulation analysis of zirconia containing glasses [Relazione in Atti di Convegno]
Montorsi, Monia; Menziani, Maria Cristina; Siligardi, Cristina; Manfredini, Tiziano; A. N., Cormack

The addition of zirconia to lime silicate glasses produces consistent glass structure modifications which can be consider directly responsible of the improvement in chemical resistance, optical, thermal and mechanical properties of the glass. Therefore, this class of materials represents an interesting topics in science and material engineering, especially as concerning the design and development of new glass materials for industrial applications. In this work, molecular dynamic simulations have been used to complement the glass structure characterisation experimentally determined and to correlate the structural modifications induced by zirconia in the glass network to the chemical and physical properties macroscopically measured for the CaO-ZrO2-SiO2 system.

2002 - Molecular Dynamics Study of Zirconia Containing Glasses [Articolo su rivista]
Montorsi, Monia; Menziani, Maria Cristina; Leonelli, Cristina; J., Du; A. N., Cormack

Molecular Dynamics Study of Zirconia Containing Glasses

2001 - Influence of small additions of Al2O3 on the properties of the Na2O center dot 3SiO(2) glass [Articolo su rivista]
Leonelli, Cristina; Lusvardi, Gigliola; Montorsi, Monia; Menziani, Maria Cristina; Menabue, Ledi; P., Mustarelli; L., Linati

Changes in the structural properties of sodium alumine-silicate glasses of general formula Na2O . xAl(2)O(3). (3-x)SiO2 were investigated as a function of Al2O3 concentration. The experimental evidences provided by density, elastic modulus, glass chemical resistance measures, Si-29 and Al-27 MAS NMR investigations were complemented by molecular dynamics simulations. While neither of the experimental techniques or computational investigation utilized in this study were able to furnish unequivocable responses for the rationalization of the measured properties of sodium alumine-silicate glasses, the synergistic application of experimental and computational techniques showed that the anomalies observed in bulk properties like density and elastic modulus find their origin in medium-range structural features.

2000 - Molecular dynamics simulations of alumina addition in sodium silicate glasses [Articolo su rivista]
Montorsi, Monia; Menziani, Maria Cristina; Leonelli, Cristina; Pellacani, Gian Carlo; A. N., Cormack

Molecular dynamics simulations of alumina containing silicate glasses have been performed in order to determine the influence of that ion on the final properties of the glasses. In particular, short- and mid-range structures were analyzed in terms of the distribution of non bridging oxygen, bridging oxygen, three bridging oxygen species in the glasses, along with the coordination number distribution (cn) and qn species distribution. The results support the hypothesis that the observed changes in the property of the glasses could be directly related to the coordination preferences of the Al ion.

2000 - The sodium-alumino silicate glasses: a molecular dynamic study [Articolo su rivista]
Montorsi, Monia; Menziani, Maria Cristina; Leonelli, Cristina; A. N., Cormack

Alumino silicate glasses (NAS) represent an interesting class of materials expecially in virtue of their final physical and chemical properties. Several models have been proposed to interpret the macroscopical behaviour of these ternary systems and in the last years computer simulations have been also largely used as useful complementary tools for the NAS glass structure characterisation.In this work we present the comparison between experimental and theoretical data obtained for a large range of compositions (R= Al/Na from 0.0064 up to 2) of alumina containing glasses.

1999 - Relevance of theoretical molecular descriptors in quantitative structure-activity relationship analysis of alpha 1-adrenergic receptor antagonists [Articolo su rivista]
Menziani, Maria Cristina; Montorsi, Monia; DE BENEDETTI, Pier Giuseppe; Karelson, M.

A quantitative structure-activity relationship (QSAR) study of a wide series of structurally diverse alpha(1)-adrenergic receptor antagonists was performed using the CODESSA (Comprehensive Descriptors for Structural and Statistical Analysis) technique. Theoretical descriptors derived on a single structure and ad hoc defined size and shape descriptors were considered in the attempt of describing information relevant to receptor interaction. The relative effectiveness of these two classes of parameters in developing QSAR models for native (alpha(1A) and alpha(1B)) and cloned (alpha(1a), alpha(1b), and alpha(1d)) adrenergic receptor binding affinity, functional activity of vascular and lower urinary tract tissues, and in vitro and in vivo selectivity was evaluated. (C) 1999 Elsevier Science Ltd. All rights reserved.

1998 - Computer modeling of size and shape descriptors of alpha 1-adrenergic receptor antagonists and quantitative structure-affinity/selectivity relationships [Articolo su rivista]
Montorsi, Monia; Menziani, Maria Cristina; Cocchi, Marina; Fanelli, Francesca; DE BENEDETTI, Pier Giuseppe

Computational chemistry and molecular modeling procedures allow us to define and compute ad hoc size and shape descriptors on the different prototropic forms assumed by drugs in biotest solutions. Together with experimental data measured on a well-identified target receptor, these descriptors are essential elements for obtaining simple, consistent, comparable, and easily interpretable theoretical quantitative structure-activity relationship (QSAR) models based on the ligand similarity-target receptor complementarity paradigm. In this context, quantitative size and shape affinity/subtype selectivity relationships have been modeled for a large set of very heterogeneous alpha(1a)-, alpha(1b)-, and alpha(1d)-adrenergic receptor antagonists. The linear QSAR models generated have been validated by predicting both binding affinity and selectivity of a test set of noncongeneric antagonists. The satisfactory results obtained highlight both the simplicity and the versatility of the approach presented.