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231224s2012 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.22930
|2 doi
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|a eng
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|a Wang, Shi-Bao
|e verfasserin
|4 aut
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|a Liquid properties of dimethyl ether from molecular dynamics simulations using ab initio force fields
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|c 2012
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|a Text
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 18.06.2012
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|a Date Revised 23.02.2012
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2012 Wiley Periodicals, Inc.
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|a We have used molecular dynamic simulations to study the structural and dynamical properties of liquid dimethyl ether (DME) with a newly constructed ab initio force field in this article. The ab initio potential energy data were calculated at the second order Møller-Plesset (MP2) perturbation theory with Dunning's correlation consistent basis sets (up to aug-cc-pVQZ). We considered 17 configurations of the DME dime for the orientation sampling. The calculated MP2 potential data were used to construct a 3-site united atom force field model. The simulation results are compared with those using the empirical force field of Jorgensen and Ibrahim (Jorgensen and Ibrahim, J Am Chem Soc 1981, 103, 3976) and with available experimental measurements. We obtain quantitative agreements for the atom-wise radial distribution functions, the self-diffusion coefficients, and the shear viscosities over a wide range of experimental conditions. This force field thus provides a suitable starting point to predict liquid properties of DME from first principles intermolecular interactions with no empirical data input a priori
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|a Journal Article
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|a Li, Arvin Huang-Te
|e verfasserin
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|a Chao, Sheng D
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 33(2012), 9 vom: 05. Apr., Seite 998-1003
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:33
|g year:2012
|g number:9
|g day:05
|g month:04
|g pages:998-1003
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|u http://dx.doi.org/10.1002/jcc.22930
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