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Molecular dynamics simulations of methane hydrate using polarizable force fields

Jiang, H and Jordan, KD and Taylor, CE (2007) Molecular dynamics simulations of methane hydrate using polarizable force fields. Journal of Physical Chemistry B, 111 (23). 6486 - 6492. ISSN 1520-6106

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Abstract

Molecular dynamics simulations of methane hydrate have been carried out using the polarizable AMOEBA and COS/G2 force fields. Properties calculated include the temperature dependence of the lattice constant, the OC and OO radial distribution functions, and the vibrational spectra. Both the AMOEBA and COS/G2 force fields are found to successfully account for the available experimental data, with overall somewhat better agreement with experiment being found for the AMOEBA model. Comparison is made with previous results obtained using TIP4P and SPC/E effective two-body force fields and the polarizable TIP4P-FQ force field, which allows for in-plane polarization only. Significant differences are found between the properties calculated using the TIP4P-FQ model and those obtained using the other models, indicating an inadequacy of restricting explicit polarization to in-plane only. © 2007 American Chemical Society.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Jiang, H
Jordan, KDjordan@pitt.eduJORDAN
Taylor, CE
Centers: Other Centers, Institutes, or Units > Center for Molecular and Materials Simulations
Date: 14 June 2007
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry B
Volume: 111
Number: 23
Page Range: 6486 - 6492
DOI or Unique Handle: 10.1021/jp068505k
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1520-6106
PubMed ID: 17511493
Date Deposited: 29 Oct 2012 21:20
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/16081

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