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
Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
TL;DR: In this article, the authors presented a method based on fitting the potential to ab initio atomic forces of many atomic configurations, including surfaces, clusters, liquids and crystals at finite temperature.
Journal ArticleDOI
Dendrimer biocompatibility and toxicity.
TL;DR: Preclinical and clinical experience gained during the development of polymeric excipients, biomedical polymers and polymer therapeutics shows that judicious development of dendrimer chemistry for each specific application will ensure development of safe and important materials for biomedical and pharmaceutical use.
Journal ArticleDOI
Coarse-graining in polymer simulation: from the atomistic to the mesoscopic scale and back.
TL;DR: This Review focuses on the generation of lattice and off-lattice coarse-grained polymer models, whose "monomers" correspond to roughly a chemical repeat unit, from chemically detailed atomistic simulations of the same polymers.
Journal ArticleDOI
Current issues in research on structure–property relationships in polymer nanocomposites
Josef Jancar,Jack F. Douglas,Francis W. Starr,Sanat K. Kumar,Philippe Cassagnau,Alan J. Lesser,S. S. Sternstein,Markus J. Buehler +7 more
TL;DR: In this paper, the state of the art regarding the understanding and prediction of the macro-scale properties of polymers reinforced with nanometer-sized solid inclusions over a wide temperature range is established.