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Applying the Z method to estimate temperatures of melting in structure II clathrate hydrates

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Finney, Aaron R. and Rodger, P. Mark (2011) Applying the Z method to estimate temperatures of melting in structure II clathrate hydrates. Physical Chemistry Chemical Physics, Vol.13 (No.44). pp. 19979-19987. doi:10.1039/c1cp21919g

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Official URL: http://dx.doi.org/10.1039/c1cp21919g

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Abstract

Equilibrium melting temperatures for structure II THF hydrate and argon/xenon (Ar/Xe) binary hydrate have been calculated using molecular dynamics using two melting techniques, namely the Z method [Belonoshko et al., Phys. Rev. B, 2006, 73, 012201] (applied for the first time to complex molecular solids) and direct phase coexistence simulations. The two methods give results in moderate agreement: calculations with the Z method give T(fus) to be 250.7 K (0.77 katm) for THF and 244.3 K (1.86 katm) for Ar/Xe hydrate respectively; the corresponding direct phase coexistence calculations give T(fus) in the range 235-240 K (0.77 katm) for THF and 240-252.5 K (1.86 katm) for Ar/Xe hydrate. The Z method was found to define the key thermodynamic states with high precision, although required long simulation times with these multicomponent molecular systems to ensure the complete melting required by the method. In contrast, the direct phase coexistence method did bracket the equilibrium temperature with little difficulty, but small thermodynamic driving forces close to phase equilibrium generated long-lived fluctuations, that obscured the precise value of phase coexistence conditions within the bracketed range.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Science > Chemistry
Library of Congress Subject Headings (LCSH): Clathrate compounds, Hydrates, Molecular dynamics, Crystal growth, Nucleation
Journal or Publication Title: Physical Chemistry Chemical Physics
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Official Date: 13 October 2011
Dates:
DateEvent
13 October 2011Published
Volume: Vol.13
Number: No.44
Page Range: pp. 19979-19987
DOI: 10.1039/c1cp21919g
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Funder: Engineering and Physical Sciences Research Council (EPSRC)
Grant number: EP-I001514 (EPSRC)

Data sourced from Thomson Reuters' Web of Knowledge

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