Molecular dynamics simulations of methane hydrate using polarizable force fields

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 an...

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Main Authors: Jiang, H, Jordan, KD, Taylor, CE
Format: Article in Journal/Newspaper
Language:English
Published: 2007
Subjects:
Methane hydrate
Online Access:http://d-scholarship.pitt.edu/16081/
http://d-scholarship.pitt.edu/16081/1/licence.txt
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spelling ftunivpittsburgh:oai:d-scholarship.pitt.edu:16081 2023-09-05T13:21:06+02:00 Molecular dynamics simulations of methane hydrate using polarizable force fields Jiang, H Jordan, KD Taylor, CE 2007-06-14 text/plain http://d-scholarship.pitt.edu/16081/ http://d-scholarship.pitt.edu/16081/1/licence.txt en eng http://d-scholarship.pitt.edu/16081/1/licence.txt 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 attached Article PeerReviewed 2007 ftunivpittsburgh 2023-08-14T17:31:50Z 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. Article in Journal/Newspaper Methane hydrate University of Pittsburgh: D-Scholarship@Pitt
institution Open Polar
collection University of Pittsburgh: D-Scholarship@Pitt
op_collection_id ftunivpittsburgh
language English
description 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.
format Article in Journal/Newspaper
author Jiang, H
Jordan, KD
Taylor, CE
spellingShingle Jiang, H
Jordan, KD
Taylor, CE
Molecular dynamics simulations of methane hydrate using polarizable force fields
author_facet Jiang, H
Jordan, KD
Taylor, CE
author_sort Jiang, H
title Molecular dynamics simulations of methane hydrate using polarizable force fields
title_short Molecular dynamics simulations of methane hydrate using polarizable force fields
title_full Molecular dynamics simulations of methane hydrate using polarizable force fields
title_fullStr Molecular dynamics simulations of methane hydrate using polarizable force fields
title_full_unstemmed Molecular dynamics simulations of methane hydrate using polarizable force fields
title_sort molecular dynamics simulations of methane hydrate using polarizable force fields
publishDate 2007
url http://d-scholarship.pitt.edu/16081/
http://d-scholarship.pitt.edu/16081/1/licence.txt
genre Methane hydrate
genre_facet Methane hydrate
op_relation http://d-scholarship.pitt.edu/16081/1/licence.txt
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
op_rights attached
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