Title:
Monte Carlo studies on the long time dynamic properties of dense cubic lattice multichain systems. I. The homopolymeric melt

dc.contributor.author Kolinski, Andrzej
dc.contributor.author Skolnick, Jeffrey
dc.contributor.author Yaris, Robert
dc.contributor.corporatename Washington University (Saint Louis, Mo.). Institute of Macromolecular Chemistry
dc.contributor.corporatename Washington University (Saint Louis, Mo.). Dept. of Chemistry
dc.date.accessioned 2009-01-30T20:30:28Z
dc.date.available 2009-01-30T20:30:28Z
dc.date.issued 1987-06-15
dc.description ©1987 American Institute of Physics en
dc.description The electronic version of this article is the complete one and can be found online at: http://link.aip.org/link/?JCPSA6/86/7164/1
dc.description DOI:10.1063/1.452366
dc.description.abstract Dynamic Monte Carlo simulations of long chains confined to a cubic lattice system at a polymer volume fraction of φ =0.5 were employed to investigate the dynamics of polymer melts. It is shown that in the range of chain lengths n, from n=64 to n=800 there is a crossover from a weaker dependence of the diffusion coefficient on chain length to a much stronger one, consistent with D~n⁻². Since the n⁻² scaling relation signals the onset of highly constrained dynamics, an analysis of the character of the chain contour motion was performed. We found no evidence for the well-defined tube required by the reptation model of polymer melt dynamics. The lateral motions of the chain contour are still large even in the case when n=800, and the motion of the chain is essentially isotropic in the local coordinates. Hence, the crossover to the D~ n⁻² regime with increasing chain length of this monodisperse model melt is not accompanied by the onset of reptation dynamics. en
dc.identifier.citation Journal of Chemical Physics, 1987:86: 7164-7173
dc.identifier.issn 0021-9606
dc.identifier.uri http://hdl.handle.net/1853/26884
dc.language.iso en_US en
dc.publisher Georgia Institute of Technology
dc.publisher.original American Institute of Physics
dc.subject Polymers
dc.subject Melts
dc.subject Liquid structure
dc.subject Computerized simulation
dc.subject Monte Carlo method
dc.subject Dynamics
dc.subject Chains
dc.title Monte Carlo studies on the long time dynamic properties of dense cubic lattice multichain systems. I. The homopolymeric melt en
dc.title.alternative The homopolymeric melt
dc.type Text
dc.type.genre Article
dspace.entity.type Publication
local.contributor.author Skolnick, Jeffrey
local.contributor.corporatename College of Sciences
local.contributor.corporatename School of Biological Sciences
local.contributor.corporatename Center for the Study of Systems Biology
relation.isAuthorOfPublication 80f29357-f18b-4635-abd1-628d627d301d
relation.isOrgUnitOfPublication 85042be6-2d68-4e07-b384-e1f908fae48a
relation.isOrgUnitOfPublication c8b3bd08-9989-40d3-afe3-e0ad8d5c72b5
relation.isOrgUnitOfPublication d3d635bd-b38e-4ef6-a2d0-0875b9a83e34
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