Journal ArticleDOI
Nano tools for macro problems: multiscale molecular modeling of nanostructured polymer systems
TLDR
A current challenge of physical, chemical, and engineering sciences is to develop theoretical tools for predicting structure and properties of complex materials from the knowledge of a few input materials as mentioned in this paper, which is a current challenge in the field of physics.Abstract:
A current challenge of physical, chemical, and engineering sciences is to develop theoretical tools for predicting structure and properties of complex materials from the knowledge of a few input pa...read more
Citations
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Journal ArticleDOI
A Review of Multiscale Computational Methods in Polymeric Materials
TL;DR: The present review attempts to provide a rather comprehensive overview of the recent developments in the field of multiscale modelling and simulation of polymeric materials by illustrating their applications in polymer science by several examples hoping for raising attention towards the existing possibilities.
Multiscale modeling for polymer systems of industrial interest
Maurizio Fermeglia,Sabrina Pricl +1 more
TL;DR: In this article, a hierarchical procedure for bridging the gap between atomistic and macroscopic modeling passing through mesoscopic simulations is presented, and examples of applications of multiscale procedures to polymer-organoclay nanocomposites are discussed.
Journal ArticleDOI
MoDeNa Nanotools: An integrated multiscale simulation workflow to predict thermophysical properties of thermoplastic polyurethanes
TL;DR: The predicted results obtained with Nanotools for density, thermal conductivity, surface tension, gas permeability, and Young modulus are in good agreement with the relevant experimental data, thus paving the way for the use of Nanotool in the current design of new TPUs for advanced applications.
Journal ArticleDOI
Multimodel approach for accurate determination of industry-driven properties for Polymer Nanocomposite Materials
TL;DR: This work describes the application of multiscale molecular modeling techniques for the choice of PNC materials for aerospace applications and the results are obtained in the framework of the European project Multi-scale Composite Material Selection Platform.
Book ChapterDOI
A New Bottom-Up Strategy for Multiscale Studying of Clay Under High Stress
TL;DR: In this article, a bottom-up strategy for multiscale studying of clay is presented, where the structure of interlayer species in hydrated clay minerals were systematically studied by molecular dynamics simulation (MD) at microscale and larger hydrated Clay mineral systems were simulated by dissipative particle dynamics (DPD) at mesoscale.
References
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Journal ArticleDOI
A Complete Multiscale Modelling Approach for Polymer–Clay Nanocomposites
Giulio Scocchi,Giulio Scocchi,Paola Posocco,Jan-Willem Handgraaf,Johannes G. E. M. Fraaije,Maurizio Fermeglia,Sabrina Pricl +6 more
TL;DR: An innovative, multiscale computational approach to probe the behaviour of polymer-clay nanocomposites (PCNs) through quantum/force-field-based atomistic simulation, and no "learning from experiment" was needed in any step of the entire procedure.
Journal ArticleDOI
Periodic and high-temperature disordered conformations of polytetrafluoroethylene chains: an ab initio modeling.
TL;DR: A good understanding of the widely studied disorder phenomenon determining the main technological properties of poly(tetrafluoroethylene) (the trade Teflon) and, at the same time, identifying the proper computational tools to investigate perfluoro-compounds and other complex polymeric systems is reached.
Journal ArticleDOI
A molecular simulation approach to the prediction of the morphology of self-assembled nanoparticles in diblock copolymers
TL;DR: In this paper, the authors discuss the application of Dissipative Particle Dynamics (DPD) to the study of the distribution of nanoparticles with different degree of functionality and volume fraction in a lamellar microsegregated copolymer template.
Journal ArticleDOI
Many-scale molecular simulation for ABS-MMT nanocomposites : Upgrading of industrial scraps
TL;DR: In this article, an innovative many-scale molecular modeling procedure has been developed and applied to study possible ways to improve and recycle automotive reinforced acrylonitrile-butadiene-styrene (ABS) scraps by their conversion into organoclay nanocomposites.