Two-Component Order Parameter for Quantifying Clathrate Hydrate Nucleation and Growth

Brian C. Barnes, Gregg T. Beckham, David T. Wu, Amadeu K. Sum

Research output: Contribution to journalArticlepeer-review

56 Scopus Citations


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.

Original languageAmerican English
Article number164506
Number of pages6
JournalThe Journal of Chemical Physics
Issue number16
StatePublished - 28 Apr 2014

NREL Publication Number

  • NREL/JA-5100-62109


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