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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Molecular Dynamics Study of the Intercalation of Diblock Copolymers into Layered Silicates
TL;DR: In this paper, a simulation of the flow of a symmetric diblock copolymer from a bulk melt into a slit whose surfaces are modified by grafted surfactant chains, and whose walls are maintained at a constant pressure to permit the slit to open as polymer intercalates, is presented.
Journal ArticleDOI
Modeling and simulation techniques for polymer nanoparticle composites – A review
TL;DR: In this article, a review article summarizes some recent advances in modeling polymer nanoparticle composites (PNCs) reinforced with nanoparticles (NPs), having different sizes and shapes.
Journal ArticleDOI
Mechanical Properties of a Polymer at the Interface Structurally Ordered by Graphene
Stanislav G. Falkovich,Victor M. Nazarychev,Sergey V. Larin,Jose Maria Kenny,Jose Maria Kenny,Sergey V. Lyulin,Sergey V. Lyulin +6 more
TL;DR: In this article, molecular dynamics simulations helped identifying the substantial mechanical properties changes of a crystallizable polyimide related to the ordering of the polymer chains along the graphene surface, and it was demonstrated that graphene-induced polymer ordering at the nanofiller-polymer interface leads to mechanical properties exceeding those of the unfilled amorphous polymer.
Journal ArticleDOI
Nanoparticle induced miscibility in LCST polymer blends: critically assessing the enthalpic and entropic effects
TL;DR: The various computational studies on nanoparticle dynamics, the shape effect of NPs on homopolymers and also the cases of various polymer blends without nanoparticles are juxtaposed to sketch a complete picture on the effect of various particles on the miscibility of LCST blends.
Journal ArticleDOI
Graphene/polymer nanocomposites: The active role of the matrix in stiffening mechanics
Abdelrahman Hussein,Byungki Kim +1 more
TL;DR: In this paper, the effect of the matrix modulus E m on the strain fields, whilst assuming perfect graphene and interface conditions with no agglomeration, was investigated, and the matrix was found to have an active role in stiffening due to the regions with large strain levels.
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.
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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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