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Equilibration strategies in molecular dynamics simulation of polyethers
journal contribution
posted on 1998-04-01, 00:00 authored by N Amini, Maria ForsythMaria Forsyth, S Gruenhut, P Meakin, D MacFarlaneA 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 actaVolume
43Issue
10-11Pagination
1381 - 1389Publisher
Elsevier Science Pub. Co.Location
New York, N.Y.Publisher DOI
ISSN
0013-4686eISSN
1873-3859Language
engPublication classification
C1.1 Refereed article in a scholarly journalCopyright notice
1998, Elsevier Science Ltd.Usage metrics
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