The Art of Molecular Dynamics Simulation (Rapaport, D. C.)
نویسندگان
چکیده
منابع مشابه
Investigation of Melting by Molecular Dynamics Simulation
The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...
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In this study the operations of melting of Au15Ag40 nanoalloy have been studied using the molecular dynamic simulations through the Gupta multiparticle potential and the nonergodicity of simulations is eliminated by the multiple histogram method. The melting characteristics are determined by the analysis of variations in the potential energy. The calculations indicate that the melting of Au15Ag...
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In this work the conduction of ion-water solution through two discrete bundles of armchair carbon and silicon carbide nanotubes, as useful membranes for water desalination, is studied. In order that studies on different types of nanotubes be comparable, the chiral vectors of C and Si-C nanotubes are selected as (7,7) and (5,5), respectively, so that a similar volume of fluid is investigated ...
متن کاملA molecular dynamics simulation of water transport through C and SiC nanotubes: Application for desalination
In this work the conduction of ion-water solution through two discrete bundles of armchair carbon and silicon carbide nanotubes, as useful membranes for water desalination, is studied. In order that studies on different types of nanotubes be comparable, the chiral vectors of C and Si-C nanotubes are selected as (7,7) and (5,5), respectively, so that a similar volume of fluid is investigated ...
متن کاملPlanar Molecular Dynamics Simulation of Au Clusters in Pushing Process
Based on the fact the manipulation of fine nanoclusters calls for more precise modeling, the aim of this paper is to conduct an atomistic investigation for interaction analysis of particle-substrate system for pushing and positioning purposes. In the present research, 2D molecular dynamics simulations have been used to investigate such behaviors. Performing the planar simulations can provide a ...
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ژورنال
عنوان ژورنال: Journal of Chemical Education
سال: 1999
ISSN: 0021-9584,1938-1328
DOI: 10.1021/ed076p171