Journal ArticleDOI
Nano tools for macro problems: multiscale molecular modeling of nanostructured polymer systems
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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
Flexible polymer chain dynamics and rheological properties in steady flows
TL;DR: In this article, a stochastic approach equivalent to the kinetic theory of a dilute solution of polymer molecules idealized as Kramers freely jointed bead-rod chains is presented.
Journal ArticleDOI
Numerical Identification of the Potential of Whisker- and Platelet-Filled Polymers
TL;DR: In this article, a generic finite element based approach for predicting the behavior and properties of multiphase materials comprised of anisotropic, arbitrarily shaped and oriented phases is presented, based on finite element models.
Journal ArticleDOI
The triplet "molecular processes-product-process" engineering: the future of chemical engineering ?
TL;DR: In this paper, it is shown that a necessary progress is coming via a multidisciplinary and a time and length multiscale approach This will be obtained due to breakthroughs in molecular modelling, scientific instrumentation and related signal processing and powerful computational tools.
Journal ArticleDOI
Polymer-clay nanocomposites: a multiscale molecular modeling approach.
TL;DR: A hierarchical procedure bridging the gap between atomistic and mesoscopic simulation for polymer-clay nanocomposite (PCN) design is presented, and the predicted structure of the nylon 6 PCN system considered is in excellent agreement with previous experimental and atomistic simulation results.
Journal ArticleDOI
Modeling of Covalent Bonding in Solids by Inversion of Cohesive Energy Curves.
TL;DR: This work provides a systematic test of empirical theories of covalent bonding in solids using an exact procedure to invert ab initio cohesive energy curves and derives a Si interatomic potential which exhibits comparable accuracy to existing models.