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Molecular dynamics simulation of a poly(oxyethylene) chain dissolved in benzene

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.