Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 16, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4871898
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Funding
- U.S. National Science Foundation [CHE-1125235]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1125235] Funding Source: National Science Foundation
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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. (C) 2014 AIP Publishing LLC.
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