Computer simulation of the melting process in linear macromolecules
نویسندگان
چکیده
منابع مشابه
Computer Simulation of the Melting Process in Linear Macromolecules
Polymer crystal melting kinetics is simulated by using molecular dynamics. A simplified molecular model of polyethylene crystal melting consisting of one extended chain on a polyethylene-like crystal surface is presented. The simulation data indicate that the end-to-end distance (eed) of radius of gyration (rg) has a simple exponential dependence on time. The rate constants for eed and rg are f...
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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 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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چکیده ندارد.
15 صفحه اولInvestigation 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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ژورنال
عنوان ژورنال: Macromolecules
سال: 1988
ISSN: 0024-9297,1520-5835
DOI: 10.1021/ma00190a023