Equilibration strategies in molecular dynamics simulation of polyethers

Amini, N., Forsyth, M., Gruenhut, S., Meakin, P. and MacFarlane, D. R. 1998, Equilibration strategies in molecular dynamics simulation of polyethers, Electrochimica acta, vol. 43, no. 10-11, pp. 1381-1389.

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Title Equilibration strategies in molecular dynamics simulation of polyethers
Author(s) Amini, N.
Forsyth, M.
Gruenhut, S.
Meakin, P.
MacFarlane, D. R.
Journal name Electrochimica acta
Volume number 43
Issue number 10-11
Start page 1381
End page 1389
Publisher Elsevier Science Pub. Co.
Place of publication New York, N.Y.
Publication date 1998-04
ISSN 0013-4686
1873-3859
Keyword(s) simulation
ether
molecular dynamics
Summary 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.
Language eng
Field of Research 039999 Chemical Sciences not elsewhere classified
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1.1 Refereed article in a scholarly journal
Copyright notice ©1998, Elsevier Science Ltd.
Persistent URL http://hdl.handle.net/10536/DRO/DU:30030053

Document type: Journal Article
Collection: Institute for Technology Research and Innovation
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