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Keywords:

  • molecular dynamics simulation;
  • gas hydrate;
  • guest molecule;
  • growth;
  • attraction interaction

Systematic molecular dynamics simulations have been performed to illustrate the roles of guest molecules played in the process of hydrate growth at vapor-liquid interfaces. In our simulations, guest molecules are represented by a commonly used single-site Lennard–Jones model, and the roles of guest molecules on hydrate growth have been investigated separately from the effect of water–guest molecule attractive interaction ε and that of molecular size σ, respectively. Our simulation results demonstrate that the water-guest molecule attraction regulates the pathway and rate of nucleus growth, whereas the size of guest molecules determines the dynamically preferable structure. © 2013 American Institute of Chemical Engineers AIChE J, 59: 2621–2629, 2013