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MoDeNaMOdelling of morphology DEvelopment of micro- and NAnostructures

Project Coordination: Sabrina Pricl
Project Period: 2013 - 2016
Financial Support: EU-FP7
Web Site:  http://www.modenaproject.eu/
MoDeNa aims at developing, demonstrating and assessing an easy-to-use multi-scale software-modelling framework application under an open-source licensing scheme that delivers models with feasible computational loads for process and product design of complex materials. The use of the software will lead to novel research and development avenues that fundamentally improve the properties of these nanomaterials. As an application case we consider polyurethane foams (PU), which is an excellent example of a large turnover product produced in a variety of qualities and of which the properties are the result of designing and controlling the material structure on all levels of scale, from the molecule to the final product. Polyurethanes are used in furniture, automotive, coatings, construction, thermal insulation and footwear, which are the most important industry sectors. Tailoring these properties requires understanding and detailed modelling of the fundamental material behaviour on all scales. An open-source software-suite will be constructed that logically interlinks scale and problem specific software of our university groups, using a software orchestrator that communicates information utilizing our proposed new communication standard in both directions, namely upwards to the higher scale and downwards to the lower scale. This feature is unique, enabling the solution of complex material design problems. By that this project contributes to strengthening the European leadership in design and production of nanocomposite materials with functional properties in general. It will also contribute to strengthening European SME positions in the development of computationally intensive simulation software. Finally, it will contribute to making production processes more efficient by combining scale-specific software tools thereby decreasing the time-to-market. This will enable the exploration of many more alternatives eventually leading to improved products and processes.
DBD_COSTDendrimers in Biomedicine, a COST Action

Project Coordination: Pricl
Project Period: 2009 - 2013
Financial Support: EU-FP7
Web Site:  
The Action is a trans-domain project on the frontiers of nano-chemistry and biomedicine. The main idea is to improve existing therapies, and to find new therapeutic approaches where none exist, by employing novel “smart” nanomaterials – dendrimers. The main objective of the Action is to build a multidisciplinary European network, devoted to the development of novel dendrimers and novel applications, that can compete internationally within this emerging field. This will be achieved by supporting meetings, short-term scientific missions, workshops, training schools and conferences. Successful drug design is not likely to be achieved by a single research group; interdisciplinary co-operation is needed, in particular between biologists and chemists. The success of the network will require free communication among members about their current activities, allowing best practice to be disseminated and materials to be exchanged among the collaborating groups. The COST Action will be a breakthrough event in the dendrimer field for European researchers. It will strengthen European efforts in the face of North American, Australian and Asiatic competition. A COST Action appears to be the best instrument to support these activities. All research groups involved in this Action have financial support for their research, but networking is needed.
PRIN09_SPEngineering of porous materials for biomedical applications

Project Coordination: Sabrina Pricl
Project Period: 2010 - 2012
Financial Support: MIUR
Web Site:  
Several actual biotechnological approaches require the use of biocompatible and biodegradabile polymeric materials with specific morphological-structural properties defined at the micro and mesoscopic level. The requirements of proper characteristics like pore size and shape, degree of porosity and interconnectivity as well as time and rate of degradation are among the most demanding challenges that new biotechnologies issue to materials science. The control of porosity and degradation rate is particularly important for materials used as scaffold for tissues repair and for controlled drug delivery. For these applications, among the most promising in biomedicine, material engineering plays a key role in view of the complexity and multiplicity of functions and the strict requirements needed. Main issues are related not only to biological (biocompatibility and toxicity) properties but also to the optimization of chemical-physical and morphological characteristics of materials used nowadays in biomedical field. This requires a better investigation on the existing correlations between material structural and morphological organization and chemical-physical properties combined with the development of novel technologies able to produce materials with controlled morphological and structural characteristics. The aim of this project is to explore the possibility to realize degradable polymeric matrices in the form of thin sheets and microparticles with well defined porosity in terms of degree of voids, pore interconnection and size as well as with defined degradation rate. The technique of choice to produce these matrices is based on thermally induced phase separation starting from polymers widely used in biomedical field. In particular, porous poly(L-lactide) (PLLA) matrices will be produced by cooling polymer/dioxane/water solutions, on the base of a protocol already tested in the literature. The control of pore size, degree of void and interconnectivity will be achieved by tailoring the composition of the starting solution and by controlling the thermal history of the system. A theoretical and experimental systematic study of thermodynamic and kinetic aspects governing the separation process will lead to the elaboration of predictive models, able to support and guide the testing, and to define thermodynamic and kinetic parameters that control the process in order to extend the technology to several polymer-solvent systems. The scope is to engineer both thin sheets (2mm) with highly interconnected pores with a diameter larger than 20 μm for tissue engineering applications and microparticles with pores of small size (lower then 3 μm) and close porosity to encapsulate active principles.
NanomodelMulti-Scale Modelling of Nano-Structured Polymeric Materials: From Chemistry to Materials Performance

Project Coordination: Fermeglia
Project Period: 2008 - 2011
Financial Support: EU-FP7
Web Site:  https://www.nanomodel.eu/
The practice of adding micron sized inorganic filler particles to reinforce polymeric materials can be traced back to the early years of the composite industry. The design of such conventional composites has been focused on maximizing the interaction between the polymer matrix and the filler. This is commonly achieved by shrinking the filler particles to increase the surface area available for interaction with the matrix. With the emergence of synthetic methods that can produce nanometer sized fillers, resulting in an enormous increase of surface area, polymers reinforced with nanoscale particles should show vastly improved properties. Yet, experimental evidence suggests that a simple extrapolation of the design paradigms of conventional composites cannot be used to predict the behaviour of nanocomposites. The origin of these differences between conventional and nanocomposites is still unknown. This, unfortunately, precludes yet any rational design. However, nanomaterials fabricated by dispersing nanoparticles in polymer melts have the potential for performances exceeding traditional composites by far.
Especially the decrease in viscosity is advantageous for injection-molding operations. It is expected that the developed materials fulfil future demands in precision molding of thin-walled products with high demands on dimensional stability. One of the thermomechanical properties of a polymer profoundly susceptible by nanofillers is the glass transition temperature. It has been reported that a polymer’s Tg can change by as such as +/-30 °C due to the addition of nanofiller. This is particularly relevant because the elastic modulus, hardness, conductivity, and various other physical properties change by several orders of magnitude in the vicinity of Tg. Facile tuning of nanocomposite Tg could thus allow us to control the usable temperature range of these materials. This project aims at overcoming these deficiencies by a twofold strategy. First of all, multi-scale modelling nowadays complements experiments to elucidate structure-property relationships.  The goal is to develop, implement and validate methods to compute the mechanical, thermochemical and flow behaviour of nano-filled polymeric materials – based on the chemistry of selected model systems. It is indispensable to combine all scales of modelling since it is well known that materials’ properties depend critically on processes occurring some orders of magnitude below the macroscale which is in particular valid for nano-filled polymers.
The second part, the project brings together all necessary partners that provide nanoparticles, grafted and ungrafted, and have techniques to disperse them. We  start  directly with the investigation of semicrystalline (PA6, PBT,…) composites and nanocomposites which are extremely interesting for the automotive industries both for processing (viscosity) and mechanics.
The goal of the project is to increase the competitiveness of European industry, by developing validated predictive models aimed at reducing the efforts required for the development of new materials, including newly emerging nanostructured materials, for flexible production of knowledge-based products. In particular, modelling tools will be developed and applied to understand, design and improve nanocomposite materials.
PRIN08_MF Multiscale molecular modeling of selective membranes: prediction of structure and properties

Project Coordination: Fermeglia
Project Period: 2008 - 2010
Financial Support: Ministry of University - Italy
Web Site:  
Objective of this research project is to set up a simulation toll which allows the ‘design of heterogeneous nanostructured materials with tailored macroscopic properties. To this aim, in the first stage of the project, a molecular simulation protocol will be designed base don a multiscale approach aimed to 1) prediction of the morphology of the material on a naometric scale (mesoscale), starting form information available at the atomic and molecular level and 2) predict, on the basis of the determined morphological aspects, the macroscopic properties of the material using FEM homogeneization procedures.
The second stage consists in comparing the resulats of the simualtion procedure with experimentally determined morphological aspects and macroscopic properties on the materials syntehsized and obtained using proper processing technologies, with the aim of tuning the predictive capabilities and consequently, the ‘materials design' efficiency of the protocol. This innovative approach to the ‘design' of a nanostructured material based on molecular simulation, as compared to standard approaches based on macroscopic modeling, has the advantage of taking into account the structural features of interpahses (diffuse interfaces in coplymers, polymer/nanofiller interphase regions in nanocomposites) that often determine dramatic changes in the macroscopic properties as opposed to often subtle morphological/structural changes at nanometric level.
The project has been organized in 4 subprojects:
Subproject 1: synthesis and manufacturing of nanostructured materials. 1) nanocopmosites with PES or PET matrix additivated with naoclays and/or fumed silica naospheres and/or mesoporous silica particles; 2) systems based on PET/PES block copolymers, additivated or not with naofillers.
Subproject 2: morphological characterization (AFM, WAXS, SAXS, TEM)
Subproject 3: macroscopic analysis of materials properties (mass trasport, sorption thermodynamics, thermal properties, mechanical properties, rheological properties).
Subproject 4: set up of a simulation tool that, based on a multiscale approach, allows the prediction of morphology/structure of heterogenoeus nanostructured materials only starting from information at the atomic and molecular level.Set up and optimization of the simulation tool will be performed by continuosly comparing the prediction with the experimental results on the morphology/structure as well as of the macroscopic functional properties of the materials.
Activity will be mainly focused on widely used polymers and nanofillers, to verify the impact on the design of low cost materials for which the use of the property optimization procedure using the multiscale molecular simulation shoulod guarantee a significant improvement of functional properties, and hence of the added value, without the relevant expenses related to standard experimental set up of the materials.
MultihybridsInnovative sensor-based procesing technology of nanoscrutured multifunctioanl hybrids and composites

Project Coordination: Fermeglia
Project Period: 2006 - 2010
Financial Support: EU-FP6
Web Site:  http://www.multihybrids.eu/
The main aim of the project is to develop innovative factory of the future with integrated technologies for the preparation of advanced specialty materials based on industrially important new polymer hybrids and nanocomposites whereby the synthesis and modification of the inorganic phase is achieved through the use of precursors that are to be made easily dispersible in the organic polymer matrix.
The objective-driven approach is the in-process tailoring of materials with successive validation of the approach through on-line characterisation of the process, characteristics and targeted performance of the newly produced nanomaterials.
This project will produce new applicable knowledge to support the transformation industry through the following technological breakthroughs:
1. Developing methodology for sensor based in-line monitoring and control of processing of new multifunctional nanomaterials based on organic polymers and nanofillers.
2. In-situ (inside an extruder) synthesis and functionalisation of nanofillers and hybrids.
3. In-situ grafting of nanofillers in flowing polymer melts and in-process analysis of the influence of compatibilising agents and processing parameters on dispersion and distribution of nanoparticles
4. Validation of robustness (consistency and reliability) and the successful application of the processing methodology to the production of new nanocomposite and hybrid materials and processes through on-line characterization and off-line examination of their characteristic and targeted performance properties.
MULTIPRODesign of ‘tailor to made’ MULTIfunctional organic material by molecular modeling of structure property relationship, experimentation and PROcessing

Project Coordination: Fermeglia
Project Period: 2006 - 2009
Financial Support: EU-FP6
Web Site:  http://www.multipro-f6.eu/index.html
The aim of the project is to develop new multifunctional material for opto-electronic devices based on solid state lighting sources (SSLS), integrated in several applications (automotive head-up displays and lighting, public information displays and general lighting) and contemporarily, an integrated reactive packaging technology suitable for the material developed and cost effective for the application addressed. The nanostructured composite organic inorganic material developed will consist of a polymeric matrix (organic acrylate, or hybrid organic inorganic) able to embed different kind of nanoparticles (i.e. metal, metal oxide, semiconductor and rare earth doped metal oxides) that will confer to the matrix functionalities depending on their own nature and size.
MULTIPRO respond to the concept of the “tailor to made”, material will be which means that the functionalities above described respond to specific needs of the application addressed in the project which are: automotive head up displays and displays for public information.
Molecular modelling will be the enabling technology to tailor the material in terms of components necessary for the properties desired. The modelling will cover all aspects of the approach develop in the project; indeed it will be integrated in the pure components preparation, nanoparticles compatibilisation and in the reactive deposition process. For the last, dedicated SW will be developed.
The approach used in the project represents a breakthrough in electronic packaging because foresees a complete integration between material preparation, processing and assembling of the final device.
This aim will be reach by means of innovative synthesis routes (decoupling of inorganic and organic polymerisation of the hybrid matrices) which will enable an innovative reactive deposition technology to be used and integrated directly in the assembling of the final component.
The reactive deposition technology will deposit a “precursor” of the material and contemporarily cure it in the final shape directly on the substrate component. The deposition system will be a 3D mesoscale maskless direct writing technique for the realization of high aspect ratio 3D microstructures on large areas. Other Direct Write processes such as Ink Jet are not capable of dealing with the viscous materials (approaching 1000cP) envisaged for use in this project and have size limitations on the small scale of features created (limit of ca. 100 microns). Non-direct write process such as screen printing cannot write on conformal surfaces and have resolution limitations approximately a factor of 10x higher than M3D. Thin film deposition cannot crate high aspect ratio features and cannot deposit PNCs.
The project also consider the exploitation of the developed material and processing with the realization of two demonstrators in the field of integrated optoelectronic devices
ICS-UNIDOProcess Simulation and Sustainable industrial development

Project Coordination: Fermeglia
Project Period: 1998 - 2008
Financial Support: ICS-UNIDO
Web Site:  http://www.ics.trieste.it
In the Third Millennium "sustainability" is increasingly becoming a key social, political, scientific and engineering issue. Indeed, there are increasing signs that sustainability will become a major new paradigm influencing the society of tomorrow and the engineering it requires. With their knowledge of chemistry and physics, mass and energy flows, and process technology, chemical engineers are in a pre-eminent position to play a major role in implementing sustainable development.
The sustainable development, which can very simply be defined as a process in which one tries not to take more from nature than nature can replenish, can be obtained without sacrificing the many benefits that modern technology has brought. The only problem is that technology respects the imposed constraints. Engineers are asked to do this by designing new processes and/or by modifying existing processes aiming at using renewable resources and producing by products that can be returned to the earth.
 
Process Simulation and Optimization can play a dramatically important role in the decision-support system in the framework of sustainable development by allowing engineers to perform process screening and a priori analysis on the feasibility of a given industrial plant as well as performing simulation of performances of waste water treatment and air pollution control. Integration of three fundamental topics (i) steady state process simulation, (ii) environmental simulation and (iii) process control can give, in the framework of the sustainable development theory, a solution for a decision-making system in developed and developing countries.
This long lasting project objective is to transfer the technology of process simualtion to developing countries by using different tools: training courses, advanced focused training activities and training on the job. Scholarships targeted to specific problems are also included in the project.
MS05Development of molecular modelling protocols to support clinical activity

Project Coordination: Pricl
Project Period: 2005 - 2007
Financial Support: Ministry Health
Web Site:  
ALRIUpgrade of plastic material from recycle

Project Coordination: Fermeglia
Project Period: 2006 - 2007
Financial Support: ALRI
Web Site:  
The project will exploit the frontiers of molecular modelling techniques and taylor to made approach.
European Union and the European automotive industry have agreed to demand for the year 2015 fully (95%) recyclable vehicles, furthermore European Union has agreed an 8% cut in emission of a basket of climate change gases, of which CO2  the most important, by 2008-2012.
This project will exploit nano composite chances to upgrade polymeric material and to get over scarce performance problems
Recently, mesoscale modelling revealed promising development to study solid and liquid complex materials. Through mesoscale models solid, liquid or gaseous materials can be represented using bigger fundamental units compared to molecular models, which need higher level of details. Hence mesoscale methods can be applied to bigger systems, and time-dimension scales increased compared to molecular simulation: in this way is possible to study complex liquid, polymeric blends and nano structured materials. 
To give a high level of competitiveness to materials developed throughout the project, polymeric matrix will embed nano particles which have already demonstrated to have special properties, thanks to their nanometrics dimensions.    
Actually a few studies are carried out on this kind of procedures which can self-generated parameters they need and none of them on very specific cases.
This project deals with the application of molecualr modelling for the prediction of material  prioperties to be used in the automotive industryu with particual attention to the rear and front lamps for automobilers. Modelling is used for guiding experiments and for the design of the materials.
MOMOInnovative Molecular modeling approach to up grade polymeric materials from post industrial rejects

Project Coordination: Fermeglia
Project Period: 2004 - 2006
Financial Support: EU-FP6
Web Site:  
The present project will explore nano particles effects in up grading polymeric materials coming from post industrial rejects, giving particular attention to interfaces aspects between nano particles and matrices, and micro and nano phase behaviour.
The main objective of this project is the study and development of  innovative tailor made multi component polymeric blends coming from post-industrial rejects, also via nano particles embedding.
Materials developed will combine thermal resistance and stability, with transparent aspect and mechanical resistance, which are basic properties for the applications we intend to develop in the field of automotive, buildings and textile. These are lighting and car parts by injection moulding (IM), building parts by extrusion (EX), and textile by fibre spinning (FS).
Through molecular modelling, the project will develop an innovative approach to the up grading of material rejects, which is a problem not solved yet and remains a great cost in terms of economics and environmental aspects. Hence the novel materials developed during this study will be eco designed materials in terms of both tailor to made aspect and environmental impact.
Recently, mesoscale modelling revealed promising development to study solid and liquid complex materials. Through mesoscale models solid, liquid or gaseous materials can be represented using bigger fundamental units compared to molecular models, which need higher level of details. Hence mesoscale methods can be applied to bigger systems, and time-dimension scales increased compared to molecular simulation: in this way is possible to study complex liquid, polymeric blends and nano structured materials.
Actually a few studies are carried out on this kind of procedures which can self-generated parameters they need and none of them on very specific cases.
The project will exploit the frontiers of molecular modelling techniques and tailor to made approach.
European Union and the European automotive industry have agreed to demand for the year 2015 fully (95%) recyclable vehicles, moreover others fields are going to follow these policy. Hence it is necessary to develop new methods to upgrade recycled material which now have too scarce characteristic to fulfil performance required for certain automotive application.
This project will explore and exploit nanocomposite chances to upgrade polymeric material and to get over scarce performance problems.
To give a high level of competitiveness to the materials developed throughout the project, polymeric matrix will embed nano particles which have already demonstrated to have special properties, thanks to their nanometrics dimensions.
PRIN05_MFOptimization of packaging polyester materials through morphology control: nanocomposites and nanostructured coatings

Project Coordination: Fermeglia
Project Period: 2005 - 2006
Financial Support: Ministry of University - Italy
Web Site:  
The project focuses on modeling and simulation. Specifically, considered the particular kind
of materials involved in the project, the modeling approach will be at the atomistic and mesoscale levels. Molecular modeling
methods and techniques, which are part of the consolidated knowledge of the research groups, are used both directly at atomistic
level and as the starting point for the mesoscale modeling of the structures of interest.
The systems of interest for this research project are formed by oligomeric and polymeric materials in which nano space inclusion are
present. Since the dimension of the inclusions are comparable with molecular dimensions, molecular modeling and molecular
dynamic are generally suitable for investigating the systems of interest taking into consideration the presence of the nano structures.
The atomistic modeling approach MD and MC techniques will be used for the determination of binding energies and for the
determination of the morphology of the matrix as well as of barrier properties such as solubility and diffusion of gases.
In the mesoscale modeling approach suggested, the molecules are defined on a coarse-grained level as chains of beads. Each bead is
of a certain component type representing covalently bonded groups of atoms such as given by one or a few monomers of a polymer
chain or layers of silicates. Chemically specific information about the molecular ensemble enters into the model as parameters such
as the self-diffusion coefficients of the bead-components, the Flory-Huggins interaction parameters, the bead sizes, and the
molecular architecture (chain length, branching etc.). Subsequently, the dynamics of the system is described by a set of so-called
functional Langevin equations. In simple terms these are diffusion equations in the component densities, which take account of the
noise in the system. By means of numerical inversions, the evolution of the component densities is simulated, starting from an
initially homogeneous mixture in a cube of typical size 100-1000 nm with periodic boundary conditions.
AIRC04Pathogenetic pathways determining pharmacological response:a novel tumoral functional classification approach

Project Coordination: Pricl
Project Period: 2004 - 2005
Financial Support: AIRC
Web Site:  
FIRB02_SPDevelopment of new antiviral drugs my molecualr modelling

Project Coordination: Pricl
Project Period: 2003 - 2005
Financial Support: M Industria
Web Site:  
PRIN01_MFTheory modeling and Simulation for mesoscopic systems: application to nanocomposites

Project Coordination: Fermeglia
Project Period: 2002 - 2004
Financial Support: Ministry of University - Italy
Web Site:  
The project focuses on modelling and simulation. Specifically, considered the particular kind of materials involved in the project, the modelling approach is at a mesoscale level. Molecular modelling methods and techniques, which are part of the consolidated knowledge of the research group, are used as the starting point for the modelling of the structures of interest at the mesoscale level.
Three possible approaches are applicable to modelling of the systems of interest to this project: (i) the microscopic modelling in which the Newton equations are solved in the time domain by using molecular dynamics techniques or the evolution of the systems in the configurations domain is considered by means of Monte Carlo methods, (ii) the macroscopic approaches based on constitutive equations such as equations of state and visco-elastic models and (iii) the mesoscale approach in which agglomerates and supra molecular structures are considered and their interaction with the polymeric substratum are accounted for.
The systems of interest for this research project are formed by a polymeric material in which nano space inclusion are present. Since the dimension of the inclusions are comparable with molecular dimensions, molecular modelling and molecular dynamic are generally suitable for investigating the systems of interest taking into consideration the presence of the nano structures.
In the modelling approach suggested, the molecules are defined on a coarse-grained level as chains of beads. Each bead is of a certain component type representing covalently bonded groups of atoms such as given by one or a few monomers of a polymer chain or layers of silicates.
Chemically specific information about the molecular ensemble enters into the model as parameters such as the self-diffusion coefficients of the bead-components, the Flory-Huggins interaction parameters, the bead sizes, and the molecular architecture (chain length, branching etc.). Subsequently, the dynamics of the system is described by a set of so-called functional Langevin equations. In simple terms these are diffusion equations in the component densities which take account of the noise in the system. By means of numerical inversions, the evolution of the component densities is simulated, starting from an initially homogeneous mixture in a cube of typical size 100-1000 nm and with periodic boundary conditions.
The physico chemical properties to be given as input to the mesoscale models come from either experimental data or from Molecular Dynamics virtual experiments.
By combining molecular dynamic and mesoscale methods it is possible to describe complex systems and obtain results which are very difficult to obtain with microscopic and macroscopic modelling.
This research project will also give useful indications for the developer of macroscopic models concerning the structure and the structure – property relationship.
PRIN01_SPMolecular modelling for the development of anti viral drugs

Project Coordination: Pricl
Project Period: 2001 - 2002
Financial Support: Ministry of University - Italy
Web Site:  
PRIN99_MFMolecular dynamics and Monte Carlo simulation for the determination of thermo physical properties in polymeric films

Project Coordination: Fermeglia
Project Period: 2000 - 2001
Financial Support: Ministry of University - Italy
Web Site:  
The project focuses on that part of the project that investigates the properties of the polymeric film, with particular attention to the relationship between microstructure and thermodynamic and transport properties of polymeric matrices. This research project is based on computer calculations of thermodynamic and transports properties through molecular dynamic and molecular mechanic techniques, coupled with Monte Carlo simulations in the configuration domain.
This research is framed in the theoretical - experimental analysis of the influence of the flow - enhanced crystallisation in filming of polymers on the thermodynamic and transports properties of the polymer. Another research unit (Bologna) will develop a model based on constitutive equations for predicting the permeability of the polymeric film to different chemical species as a function of the process conditions during the film production.
Since materials obtained in different process conditions may have significant different values of diffusivity and low molecular weight substance permeability as a function of molecular parameters such as crystallinity, density,… The present study will start considering model situations of polymeric substances characterised by (i) different free volume values, (ii) different functional groups, and (iii) different matrix dishomogeneity.
These models are also considered in the research unit of Bologna in the development of models not based on molecular modelling. A close collaboration with the research unit of Bologna will be established for the development of a new model for interfacing the NELF equation to the tangent sphere equation of state based on the perturbation theories (PHSCT). Furthermore, the molecular modelling performed in this project can be used to validate modelling of the research units of Bologna and Napoli on the liquid lattice model for amorphous and semi-crystalline polymers.
In a second phase, the attention will be given to substances directly connected to the experimental activities carried out in other research units such as Salerno and Palermo, which will, at that time, have characterised completely the material. The same methods, techniques and programs as in the previous phase will be used in this phase.
 The methods used in the project allow us to run virtual experiments on amorphous, crystalline and semi - crystalline polymers in different conditions, some of them difficult to reach in real experiments.
Molecular dynamic and Monte Carlo techniques permit to evaluate the energy of the system under investigation and consequently, through thermodynamic and transport phenomena fundamental relationships, the properties of interest of the desired macromolecule. Interesting properties are diffusion coefficient, the permeability and the sorption and de-sorption kinetic for a wide range of low molecular weight gases and vapours.
PRIN60_99MFQuantum mechanics methods for the determination of thermo physical properties

Project Coordination: Fermeglia
Project Period: 1999 - 2000
Financial Support: University of Trieste
Web Site:  
Quantum mechanics methods based on continuum solvation models are used for the estimation of thermophysical properties for compounds and mixtures of industrial interest. COSMO-RS method is used for direct calcualtion of phase equlibria for mixtures of chloro fluoro hydrocarbons and for the determination of paramters of equations of state, such as SAFT and PHSCT. The equation of state is used at high pressure for the determination of thermophysical properties.
PRIN60_98MFThermo physical property prediction by molecular dynamics for industrially important compounds

Project Coordination: Fermeglia
Project Period: 1998 - 1999
Financial Support: University of Trieste
Web Site:  
Atomistic simualtion is applied to systems of industrial interest for the estimation of parameters of equations of state. The equation of state is later used for the prediction of thermophysical properties.