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 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.
Center for Hydrate Research, Chemical and Biological Engineering Department, Colorado School of Mines, Golden, Colorado 80401, USA.
Brian C
BC
Barnes
National Renewable Energy Laboratory, Golden, Colorado 80401, USA.
Gregg T
GT
Beckham
Center for Hydrate Research, Chemical and Biological Engineering Department, Colorado School of Mines, Golden, Colorado 80401, USA.
David T
DT
Wu
Center for Hydrate Research, Chemical and Biological Engineering Department, Colorado School of Mines, Golden, Colorado 80401, USA.
Amadeu K
AK
Sum