Journal ArticleDOI
Multiscale modeling and simulation of polymer nanocomposites
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TLDR
In this article, a review of the recent advances in the fundamental understanding of polymer nanocomposites reinforced by nanofillers is presented, including the thermodynamics and kinetics of formation, molecular structure and dynamics, morphology, processing behaviors, and mechanical properties.About:
This article is published in Progress in Polymer Science.The article was published on 2008-02-01. It has received 598 citations till now. The article focuses on the topics: Multiscale modeling & Polymer nanocomposite.read more
Citations
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Journal ArticleDOI
Prediction of the overall Young’s moduli of clay-based polymer nanocomposites:
Wen Xu,Qinghua Zeng,Aibing Yu +2 more
TL;DR: In this paper, molecular dynamics simulation was used to calculate Young's modulus of both fully and partially exfoliated effective clay (montmorillonite, MMT) clusters.
Book ChapterDOI
Effect of Hybrid Fillers on the Non-Linear Viscoelasticity of Rubber Composites and Nanocomposites
TL;DR: In this paper, the effect of hybrid fillers on the non-linear viscoelastic behavior of rubber composites and nanocomposites is discussed, and the performance of different types of fillers are compared.
DissertationDOI
Model development of ionic-strength-sensitive hydrogel and finite element analysis of gel and dielectrics
Journal ArticleDOI
Multiscale simulation of polymer nanocomposites
TL;DR: In this paper, a multiscale simulation of polymer nanocomposites is presented, where the properties of nanoobjects used as fillers, special features of the interaction between a nanofiller and a host material, and the uniformity of the nano-object distribution over the polymer volume are analyzed.
Journal ArticleDOI
The effects of nanoparticles with different shapes on the interface bond energy in a polyimide/KTa0·5Nb0·5O3 composite
TL;DR: In this paper, the effects of nanoparticles with different shapes on the interface bond energy in a polyimide/KTa0·5Nb0-5O3 composite were investigated using molecular dynamic simulations.
References
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Journal ArticleDOI
Equation of state calculations by fast computing machines
TL;DR: In this article, a modified Monte Carlo integration over configuration space is used to investigate the properties of a two-dimensional rigid-sphere system with a set of interacting individual molecules, and the results are compared to free volume equations of state and a four-term virial coefficient expansion.
Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
Journal ArticleDOI
Fuzzy Nanoassemblies: Toward Layered Polymeric Multicomposites
TL;DR: In this article, a general approach for multilayers by consecutive adsorption of polyanions and polycations has been proposed and has been extended to other materials such as proteins or colloids.
Book
Understanding Molecular Simulation: From Algorithms to Applications
Daan Frenkel,Berend Smit +1 more
TL;DR: In this paper, the physics behind molecular simulation for materials science is explained, and the implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text.
Journal ArticleDOI
Lattice boltzmann method for fluid flows
Shiyi Chen,Gary D. Doolen +1 more
TL;DR: An overview of the lattice Boltzmann method, a parallel and efficient algorithm for simulating single-phase and multiphase fluid flows and for incorporating additional physical complexities, is presented.
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