Off-lattice Monte Carlo methods for coarse-grained models of polymeric materials and selected applications[J] . Kurt Binder,Andrey Milchev.Journal of Computer-Aided Materials Design . 2002 (1)Kurt Binder,Andrey Milchev.  Off-lattice Monte Carlo methods for coarse-grained models of polymeric ...
It has been a big challenge to explore a direct relation of experimental parameters such as pH, electrolyte concentration, particle size, and temperature with the final structures of aggregates, because Monte Carlo simulations have been performed on the basis of arbitrarily chosen sticking probability...
The method is based on a Monte Carlo technique. The only molecular degrees of freedom considered aE. W. KnappA. IrgensDefreggerFaseb JournalLong Time Dynamics of Proteins: an Off--Lattice Monte Carlo Method - Knapp, Irgens-Defregger - 1991...
In this article, a mesoscopic study that takes into account SWNT morphologies (diameter and aspect ratio) and dispersions (orientation and concentration), as well as thermal boundary resistance, is performed by means of an off-lattice Monte Carlo simulation. Results indicate that SWNTs with ...
Modeling flexible amphiphilic bilayers: A solvent-free off-lattice Monte Carlo study 来自 掌桥科研 喜欢 0 阅读量: 26 作者:ZJ Wang,D Frenkel 摘要: We present a simple, implicit-solvent model for fluid bilayer membranes. The model was designed to reproduce the elastic properties of real bilayer ...
theshort-rangelateralinteractions,thedipolemoment(long-rangeinteractions),andtheresidencecharge.Fromthesepa-rameters,weconstructanoff-latticemodelwithnofreelyadjustableparameters.Thesimulationresultscompareremarkablywellwithexperimentalresults.Keywords:Bromine,MonteCarloSimulations,DensityFunctionalCalculations,Adsorption...
The absorption of free linear chains in a polymer brush was studied with respect to chain sizeLand compatibilityψwith the brush by means of Monte Carlo (M... A Milchev,SA Egorov,K Binder - 《Journal of Chemical Physics》 被引量: 35发表: 2010年 Interactions between nanoparticles in supercrit...
Off-Lattice Monte Carlo Simulation for Heat Transfer through Carbon Nanotube CompositesLloyd L. Lee
Off-Lattice Monte Carlo simulation of heat transfer through carbon nanotube multiphase systems taking into account thermal boundary resistances. Numerical Heat Transfer A: Appl 2014;65(11):1023-43.Gong, F.; Papavassiliou, D.V.; Duong, H.M. Off-lattice monte carlo simulation of heat transfer ...
This was done by direct Monte Carlo estimates of chain configurations supplemented by extrapolation of physicochemical parameters to infinitely long walks. In addition, the effects of a local chain rigidity parameter on the chain attrition phenomena, mean-square end-to-end distance and radi...