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Molecular dynamics study of methane hydrate formation at a water/methane interface
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Zhang, Junfang, Hawtin, R. W., Yang, Ye, Nakagava, Edson, Rivero, M., Choi, S. K. and Rodger, P. Mark (2008) Molecular dynamics study of methane hydrate formation at a water/methane interface. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol.112 (No.34). pp. 10608-10618. doi:10.1021/jp06904p
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Official URL: http://dx.doi.org/10.1021/jp076904p
Abstract
We present molecular dynamics simulation results of a liquid water/methane interface, with and without an oligomer of poly(methylaminoethylmethacrylate), PMAEMA. PMAEMA is an active component of a commercial low dosage hydrate inhibitor (LDHI). Simulations were performed in the constant NPT ensemble at temperatures of 220, 235, 240, 245, and 250 K and a pressure of 300 bar. The simulations show the onset of methane hydrate growth within 30 ns for temperatures below 245 K in the methane/water systems; at 240 K there is an induction period of ca. 20 ns, but at lower temperatures growth commences immediately. The simulations were analyzed to calculate hydrate content, the propensity for hydrogen bond formation, and how these were affected by both temperature and the presence of the LDHI. As expected, both the hydrogen bond number and hydrate content decreased with increasing temperature, though little difference was observed between the lowest two temperatures considered. In the presence of PMAEMA, the temperature below which sustained hydrate growth occurred was observed to decrease. Some of the implications for the role of PMAEMA in LDHIs are discussed.
| Item Type: | Journal Article | ||||
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| Subjects: | Q Science > QD Chemistry Q Science > QP Physiology |
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| Divisions: | Faculty of Science > Chemistry | ||||
| Library of Congress Subject Headings (LCSH): | Molecular dynamics -- Computer simulation, Natural gas -- Hydrates, Methane, Calcium carbonate, Hydration, Nucleation, Gas-liquid interfaces | ||||
| Journal or Publication Title: | The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical | ||||
| Publisher: | American Chemical Society | ||||
| ISSN: | 1520-6106 | ||||
| Official Date: | 28 August 2008 | ||||
| Dates: |
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| Volume: | Vol.112 | ||||
| Number: | No.34 | ||||
| Number of Pages: | 11 | ||||
| Page Range: | pp. 10608-10618 | ||||
| DOI: | 10.1021/jp06904p | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access |
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