Journal ArticleDOI
Multiscale modeling and simulation of polymer nanocomposites
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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
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Modeling of polymer/clay nanocomposites by an iterative micromechanical approach
TL;DR: In this article, an iterative micromechanical method is presented in order to predict the elastic constants of composites and nanocomposites including arbitrarily oriented reinforcement particles, which is capable of introducing into the matrix any kind of heterogeneity based on its dimension, orientation, mechanical properties and volume fraction.
Journal ArticleDOI
Molecular Dynamics Simulation: the Effect of Graphene on the Mechanical Properties of Epoxy Based Photoresist: SU8
Faraz Mohammadzadeh Honarvar,Behzad Pourabbas,Mahdi Salami Hosseini,Mahsa Kharazi,Hamid Erfan-Niya +4 more
TL;DR: In this paper, the effect of the aspect ratio of the graphene layers in SU8 was investigated from atomistic molecular dynamic approach to demonstrate the effect on the properties of the composites.
Journal ArticleDOI
A Multiscale Simulation Method and Its Application to Determine the Mechanical Behavior of Heterogeneous Geomaterials
TL;DR: In this paper, a multiscale simulation method that combines molecular simulation at the micro-scale, a mesoscale analysis of polished slices, and finite element numerical simulation is proposed.
Book ChapterDOI
Multiscale modeling of polymer–carbon nanotube composites
TL;DR: In this paper, a general framework for multiscale modeling of carbon nanotube composite materials is presented, and a specific example is presented that describes the application of the approach to a specific CNT composite system.
Journal Article
Ethanol Diffusion in Polyethylene Vinyl Acetate: Modelling and Experimentation
TL;DR: In this paper, an analytical and numerical model has been developed which aims to provide better information on the concentration of liquid simulator inside the package (PEVA) by combining experimentation with modeling.
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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