Journal ArticleDOI
Multiscale modeling and simulation of polymer nanocomposites
Reads0
Chats0
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
More filters
Journal ArticleDOI
Antimicrobial polymer composites with copper micro- and nanoparticles: Effect of particle size and polymer matrix
TL;DR: The addition of metal particles, for instance, silver or copper, into polymer matrices is a relevant strategy producing novel antimicrobial materials as discussed by the authors, by using two particles with diameters around 1.
Journal ArticleDOI
Linear rheology of nanofilled polymers
Yihu Song,Qiang Zheng +1 more
TL;DR: The linear rheology of nanoparticle filled polymer (NPFP) melts has been a quite charming but controversial topic of long standing as mentioned in this paper, and a wide range of constitutive and phenomenological models focused on creating rheological contributions of the polymer, filler and interface region from different perspectives.
Journal ArticleDOI
A comparison of implicit- and explicit-solvent simulations of self-assembly in block copolymer and solute systems.
TL;DR: It is concluded that implicit-solvent models may produce questionable results when simulating nonequilibrium processes in which hydrodynamics play a critical role.
Journal ArticleDOI
Computational studies on self-assembled paclitaxel structures: templates for hierarchical block copolymer assemblies and sustained drug release.
Xin Dong Guo,Jeremy P. K. Tan,Sung H. Kim,Lijuan Zhang,Ying Zhang,James L. Hedrick,Yi Y. Yang,Yu Qian +7 more
TL;DR: DPD simulations were carried out to elaborate the microstructures and properties of pure paclitaxel and pac litaxel-loaded PEO-b-PLA systems, suggesting that the DPD simulations may provide a powerful tool for designing drug delivery systems.
Journal ArticleDOI
Coarse-Grained Molecular Dynamics Simulation of Filled Polymer Nanocomposites under Uniaxial Elongation
TL;DR: In this paper, the authors performed coarse-grained MD simulations of polymer nanocomposites with spherical nanoparticles (NPs) on the basis of the Kremer-Grest model.
References
More filters
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.
Related Papers (5)
Polymer/layered silicate nanocomposites: a review from preparation to processing
Average stress in matrix and average elastic energy of materials with misfitting inclusions
Trevor A. Mori,K Tanaka +1 more