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Title: Molecular dynamics simulations of methane hydrate using polarizable force fields

Abstract

Molecular dynamics simulations of methane hydrate have been carried out using the AMOEBA and COS/G2 polarizable force fields. Properties examined 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 models are found to successfully account for the available experimental data, with overall slightly better agreement with experiment being found for the AMOEBA model. Several properties calculated using the AMOEBA and COS/G2 models differ appreciable from the corresponding results obtained previously using the polarizable TIP4P-FQ model. This appears to be due to the inadequacy of the treatment of polarization, especially, the restriction of polarization to in-plane only, in the TIP4P-FQ model.

Authors:
; ;
Publication Date:
Research Org.:
National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
Sponsoring Org.:
USDOE - Office of Fossil Energy (FE)
OSTI Identifier:
913308
Report Number(s):
DOE/NETL-IR-2007-103
Journal ID: ISSN 1520--6106; TRN: US200802%%758
DOE Contract Number:  
None cited
Resource Type:
Conference
Resource Relation:
Journal Volume: 111; Journal Issue: 23; Conference: ACS 233rd National Meeting, Chicago, IL, Mar. 25-29, 2007
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AMOEBA; GAS HYDRATES; POLARIZATION; SPATIAL DISTRIBUTION; SPECTRA; TEMPERATURE DEPENDENCE; molecular dynamics; methane; methane hydrate; polarizable force fields; power spectra; radial distribution function

Citation Formats

Jiang, H N, Jordan, K D, and Taylor, C E. Molecular dynamics simulations of methane hydrate using polarizable force fields. United States: N. p., 2007. Web. doi:10.1021/jp068505k.
Jiang, H N, Jordan, K D, & Taylor, C E. Molecular dynamics simulations of methane hydrate using polarizable force fields. United States. https://doi.org/10.1021/jp068505k
Jiang, H N, Jordan, K D, and Taylor, C E. 2007. "Molecular dynamics simulations of methane hydrate using polarizable force fields". United States. https://doi.org/10.1021/jp068505k.
@article{osti_913308,
title = {Molecular dynamics simulations of methane hydrate using polarizable force fields},
author = {Jiang, H N and Jordan, K D and Taylor, C E},
abstractNote = {Molecular dynamics simulations of methane hydrate have been carried out using the AMOEBA and COS/G2 polarizable force fields. Properties examined 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 models are found to successfully account for the available experimental data, with overall slightly better agreement with experiment being found for the AMOEBA model. Several properties calculated using the AMOEBA and COS/G2 models differ appreciable from the corresponding results obtained previously using the polarizable TIP4P-FQ model. This appears to be due to the inadequacy of the treatment of polarization, especially, the restriction of polarization to in-plane only, in the TIP4P-FQ model.},
doi = {10.1021/jp068505k},
url = {https://www.osti.gov/biblio/913308}, journal = {},
issn = {1520--6106},
number = 23,
volume = 111,
place = {United States},
year = {Thu Mar 01 00:00:00 EST 2007},
month = {Thu Mar 01 00:00:00 EST 2007}
}

Conference:
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