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Equilibration strategies in molecular dynamics simulation of polyethers

journal contribution
posted on 01.04.1998, 00:00 authored by N Amini, Maria ForsythMaria Forsyth, S Gruenhut, P Meakin, D MacFarlane
A comparison of the NVT and NVE ensemble simulations of tetraglyme showed that, in terms of energy, temperature and most of the structural features the results were very similar. However, major differences were observed in dynamic properties, ie in the mean square displacement and in the O--O distances. A fast equilibration method suitable for amorphous polymer systems is also detailed. This was accomplished by the reassignment of the velocity distribution to the particles, after the interruption of an NVE simulation.

History

Journal

Electrochimica acta

Volume

43

Issue

10-11

Pagination

1381 - 1389

Publisher

Elsevier Science Pub. Co.

Location

New York, N.Y.

ISSN

0013-4686

eISSN

1873-3859

Language

eng

Publication classification

C1.1 Refereed article in a scholarly journal

Copyright notice

1998, Elsevier Science Ltd.