Two-component order parameter for quantifying clathrate hydrate nucleation and growth

Two-component order parameter for quantifying clathrate hydrate nucleation and growth

Methane clathrate hydrate nucleation and growth is investigated via analysis of molecular dynamics simulations using a new order parameter. This order parameter (OP), named the Mutually Coordinated Guest (MCG) OP, quantifies the appearance and connectivity of molecular clusters composed of guests se...

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Veröffentlicht in:Journal of Chemical Physics 2014-04, Vol.140 (16), p.164506-164506
Hauptverfasser: Barnes, Brian C, Beckham, Gregg T, Wu, David T, Sum, Amadeu K
Format: Artikel
Sprache:eng
Schlagworte:
BASIC BIOLOGICAL SCIENCES
Computer simulation
Gas hydrates
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Mathematical analysis
Methane hydrates
Molecular clusters
Molecular dynamics
Nucleation
Order parameters
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Zusammenfassung:Methane clathrate hydrate nucleation and growth is investigated via analysis of molecular dynamics simulations using a new order parameter. This order parameter (OP), named the Mutually Coordinated Guest (MCG) OP, quantifies the appearance and connectivity of molecular clusters composed of guests separated by water clusters. It is the first two-component OP used for quantifying hydrate nucleation and growth. The algorithm for calculating the MCG OP is described in detail. Its physical motivation and advantages compared to existing methods are discussed.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4871898