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
Finite Element Mapping for Spring Network Representations of the Mechanics of Solids
TL;DR: The procedure is rigorous and equally suitable for setting regular and unstructured spring network models of generally anisotropic solids and constitutes an appealing route for incorporating subelement level constitutive equations.
Journal ArticleDOI
Multiscale Computer Simulation Studies of Water-Based Montmorillonite/Poly(ethylene oxide) Nanocomposites
Radovan Toth,DJ Voorn,Jan-Willem Handgraaf,Johannes G. E. M. Fraaije,Maurizio Fermeglia,Sabrina Pricl,Paola Posocco +6 more
TL;DR: In this article, a multiscale computational approach is presented to probe the behavior of polymer/clay nanocomposites based on poly(ethylene oxide) (PEO)/montmorillonite (MMT) as obtained from water intercalation.
Journal ArticleDOI
To the nanoscale, and beyond!: Multiscale molecular modeling of polymer-clay nanocomposites
TL;DR: In this article, a multiscale computational approach is presented to probe the behavior of polymer-clay nanocomposites (PCNs) based on quantum/force-field-based atomistic simulation to derive interaction energy values among all system components; mapping of these values onto mesoscale simulation (MS) parameters; and mesoscopic simulations to determine system density distributions and morphologies.
Journal ArticleDOI
Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers
William A. Goddard,Tahir Cagin,Mario Blanco,Nagarajan Vaidehi,Siddharth Dasgupta,Wely B. Floriano,Michael Belmares,Jeremy Kua,Georgios Zamanakos,Seichi Kashihara,Mihail Iotov,Guanghua Gao +11 more
TL;DR: In this article, the authors summarize some recent developments in methods and their applications to polymers and biopolymers, including hierarchical modeling approach applied to modeling olfactory receptors, stabilization of leucine zipper coils by introduction of trifluoroleucine, modeling response of polymers sensors for electronic nose, and diffusion of gases in amorphous polymers.
Journal ArticleDOI
Size and shape matter! a multiscale molecular simulation approach to polymer nanocomposites
Radovan Toth,Francesca Santese,Simão Pedro Pereira,Simão Pedro Pereira,Daniel Nieto,Sabrina Pricl,Maurizio Fermeglia,Paola Posocco +7 more
TL;DR: In this paper, a multiscale molecular modeling procedure is used to characterize a set of polymer-based nanocomposites (PNCs) obtained with full/partial dispersion of different nanofillers in different polymeric matrices.