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Article: Molecular dynamics model of dimethyl ether

TitleMolecular dynamics model of dimethyl ether
Authors
KeywordsAbsorption Spectroscopy
Infrared Spectroscopy
Liquids
Molecular Dynamics
Raman Scattering
Simulation
Issue Date1995
Citation
Journal of physical chemistry, 1995, v. 99 n. 44, p. 16474-16478 How to Cite?
AbstractWe report a molecular dynamics model of the monomeric liquid dimethyl ether. The united atom approach is used to treat CH3 groups as point source centers. Partial charges are derived from the experimental dipole moment. Harmonic force constants are used for intramolecular interactions, and their values are so chosen that the model's fundamental frequencies agree with experimental results. Because we are interested in solvation properties, the model contains flexible molecules, allowing molecular distortion and internal dynamical quantities. We report radial distribution functions and the static structure factors as well as some dynamical quantities such as the dynamical structure factor, infrared absorption, and Raman scattering spectra. Calculated results agree reasonably well with experimental and other simulation results.
Persistent Identifierhttp://hdl.handle.net/10722/90860
ISSN
1998 Impact Factor: 4.173
1999 SCImago Journal Rankings: 1.721

 

DC FieldValueLanguage
dc.contributor.authorLin, Ben_HK
dc.contributor.authorHalley, WJen_HK
dc.date.accessioned2010-09-17T10:09:28Z-
dc.date.available2010-09-17T10:09:28Z-
dc.date.issued1995en_HK
dc.identifier.citationJournal of physical chemistry, 1995, v. 99 n. 44, p. 16474-16478en_HK
dc.identifier.issn0022-3654en_HK
dc.identifier.urihttp://hdl.handle.net/10722/90860-
dc.description.abstractWe report a molecular dynamics model of the monomeric liquid dimethyl ether. The united atom approach is used to treat CH3 groups as point source centers. Partial charges are derived from the experimental dipole moment. Harmonic force constants are used for intramolecular interactions, and their values are so chosen that the model's fundamental frequencies agree with experimental results. Because we are interested in solvation properties, the model contains flexible molecules, allowing molecular distortion and internal dynamical quantities. We report radial distribution functions and the static structure factors as well as some dynamical quantities such as the dynamical structure factor, infrared absorption, and Raman scattering spectra. Calculated results agree reasonably well with experimental and other simulation results.en_HK
dc.languageengen_HK
dc.relation.ispartofJournal of physical chemistryen_HK
dc.subjectAbsorption Spectroscopyen_HK
dc.subjectInfrared Spectroscopyen_HK
dc.subjectLiquidsen_HK
dc.subjectMolecular Dynamicsen_HK
dc.subjectRaman Scatteringen_HK
dc.subjectSimulationen_HK
dc.titleMolecular dynamics model of dimethyl etheren_HK
dc.typeArticleen_HK
dc.identifier.emailLin, B:blin@hku.hken_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.scopuseid_2-s2.0-0029633488en_HK
dc.identifier.volume99en_HK
dc.identifier.issue44en_HK
dc.identifier.spage16474en_HK
dc.identifier.epage16478en_HK

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