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Molecular dynamics simulation of a poly(oxyethylene) chain dissolved in benzene
Author(s) -
Depner M.,
Schürmann B.L.
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540131005
Subject(s) - molecular dynamics , benzene , chain (unit) , chemistry , computational chemistry , materials science , polymer chemistry , organic chemistry , physics , astronomy
Molecular dynamics simulations of pure benzene and a poly(oxyethylene) chain in benzene are performed. The simulation of pure benzene is found to agree excellently with previous simulations despite using a different force field. A comparison is made between the results of simulations of the poly(oxyethylene) chain in benzene and in water and of stochastic simulations with respect to mean torsional angles, trans / gauche fractions, and transition rates. Characteristic deviations are found for the simulation in water and explained by specific atomic interactions, while there is satisfactory agreement with a stochastic simulation based upon the simple Langevin equation using a friction coefficient of 1 ps −1 . The characteristic ratio of poly(oxyethylene) in benzene is calculated on the basis of the rotational isomeric state model. © 1992 by John Wiley & Sons, Inc.