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Article: A molecular dynamics model of the amorphous regions of polyethylene oxide

TitleA molecular dynamics model of the amorphous regions of polyethylene oxide
Authors
Issue Date1996
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal of Chemical Physics, 1996, v. 105 n. 4, p. 1668-1681 How to Cite?
AbstractWe report a molecular dynamics model of the amorphous regions of polyethylene oxide for use in study of the ionic transport mechanisms in this polymer when it is used as an electrolyte in batteries. The model is produced by beginning with a molecular dynamics of dimethyl ether which we have reported earlier and "polymerizing" it computationally by successively choosing pairs of unbonded methyl groups and changing the forces to describe the chemical bond in the polymer. This is not intended to be a fully realistic simulation of the actual chemical polymerization process, but we argue that it produces a useful model of a sample of the amorphous polymer. We report structural and dynamical properties of the resulting model, in which we have adopted torsion forces reported by Krimm and coworkers to fit the observed vibrational spectrum. © 1996 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/91134
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
References

 

DC FieldValueLanguage
dc.contributor.authorLin, Ben_HK
dc.contributor.authorBoinske, PTen_HK
dc.contributor.authorHalley, JWen_HK
dc.date.accessioned2010-09-17T10:13:32Z-
dc.date.available2010-09-17T10:13:32Z-
dc.date.issued1996en_HK
dc.identifier.citationJournal of Chemical Physics, 1996, v. 105 n. 4, p. 1668-1681en_HK
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/91134-
dc.description.abstractWe report a molecular dynamics model of the amorphous regions of polyethylene oxide for use in study of the ionic transport mechanisms in this polymer when it is used as an electrolyte in batteries. The model is produced by beginning with a molecular dynamics of dimethyl ether which we have reported earlier and "polymerizing" it computationally by successively choosing pairs of unbonded methyl groups and changing the forces to describe the chemical bond in the polymer. This is not intended to be a fully realistic simulation of the actual chemical polymerization process, but we argue that it produces a useful model of a sample of the amorphous polymer. We report structural and dynamical properties of the resulting model, in which we have adopted torsion forces reported by Krimm and coworkers to fit the observed vibrational spectrum. © 1996 American Institute of Physics.en_HK
dc.languageengen_HK
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_HK
dc.relation.ispartofJournal of Chemical Physicsen_HK
dc.titleA molecular dynamics model of the amorphous regions of polyethylene oxideen_HK
dc.typeArticleen_HK
dc.identifier.emailLin, B:blin@hku.hken_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.scopuseid_2-s2.0-0001387124en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0001387124&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume105en_HK
dc.identifier.issue4en_HK
dc.identifier.spage1668en_HK
dc.identifier.epage1681en_HK

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