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

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

doi:10.1063/1.4871898

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

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

Bioenergy Science and Technology

Colorado School of Mines

Research output: Contribution to journal › Article › peer-review

56 Scopus Citations

Abstract

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 language	American English
Article number	164506
Number of pages	6
Journal	The Journal of Chemical Physics
Volume	140
Issue number	16
DOIs	https://doi.org/10.1063/1.4871898 https://doi.org/10.1063/1.4871898
State	Published - 28 Apr 2014

NREL Publication Number

NREL/JA-5100-62109

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abstract = "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.",

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AB - 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.

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

Abstract

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