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Title: Molecular dynamics of polymeric systems

Abstract

Molecular dynamics calculations have been performed on polymeric systems containing a single chain immersed in a solvent. All atoms interact via the repulsive (shifted) Lennard-Jones potential. In addition, nearest neighbors along chains are linked by a quasiharmonic potential which permits limited pair extensions. Chains of length five and ten have been studied. Equilibrium properties such as the virial, various pair correlations, the end-to-end distance, the radius of gyration, and the polymer asphericity were computed. Where comparisons with alternative models were possible, the agreement was good. Chain dynamics has been monitored by examining the relaxation of the velocity autocorrelation function, the end-to-end distance, and the radius of gyration. The five unit chain appears to exhibit elastic resistance to bending modes of deformation.

Authors:
; ;
Publication Date:
Research Org.:
Division of Science and Mathematics, Fordham University at Lincoln Center, New York, New York 10023
OSTI Identifier:
6198387
Resource Type:
Journal Article
Journal Name:
J. Chem. Phys.; (United States)
Additional Journal Information:
Journal Volume: 70:3
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; POLYMERS; MOLECULAR STRUCTURE; CONFIGURATION; PHYSICAL PROPERTIES; STATISTICAL MECHANICS; MECHANICS; 640300* - Atomic, Molecular & Chemical Physics

Citation Formats

Bishop, M., Kalos, M.H., and Frisch, H.L. Molecular dynamics of polymeric systems. United States: N. p., 1979. Web. doi:10.1063/1.437567.
Bishop, M., Kalos, M.H., & Frisch, H.L. Molecular dynamics of polymeric systems. United States. doi:10.1063/1.437567.
Bishop, M., Kalos, M.H., and Frisch, H.L. Thu . "Molecular dynamics of polymeric systems". United States. doi:10.1063/1.437567.
@article{osti_6198387,
title = {Molecular dynamics of polymeric systems},
author = {Bishop, M. and Kalos, M.H. and Frisch, H.L.},
abstractNote = {Molecular dynamics calculations have been performed on polymeric systems containing a single chain immersed in a solvent. All atoms interact via the repulsive (shifted) Lennard-Jones potential. In addition, nearest neighbors along chains are linked by a quasiharmonic potential which permits limited pair extensions. Chains of length five and ten have been studied. Equilibrium properties such as the virial, various pair correlations, the end-to-end distance, the radius of gyration, and the polymer asphericity were computed. Where comparisons with alternative models were possible, the agreement was good. Chain dynamics has been monitored by examining the relaxation of the velocity autocorrelation function, the end-to-end distance, and the radius of gyration. The five unit chain appears to exhibit elastic resistance to bending modes of deformation.},
doi = {10.1063/1.437567},
journal = {J. Chem. Phys.; (United States)},
number = ,
volume = 70:3,
place = {United States},
year = {1979},
month = {2}
}