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

✍ Scribed by M. Depner; B.L. Schürmann

Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
598 KB
Volume
13
Category
Article
ISSN
0192-8651

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✦ Synopsis

Molecular dynamics simulations of pure benzene and a poly(oxyethy1ene) 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(oxyethy1ene) chain in benzene and in water and of stochastic simulations with respect to mean torsional angles, translgauche 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-I. The characteristic ratio of poly(oxyethy1ene) in benzene is calculated on the basis of the rotational isomeric state model.

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