抄録
Gibbs ensemble Monte Carlo (GEMC) simulations with Configurational-bias method were carried out to evaluate the chemical potentials of liquid-water and guest-fluid phases, which may be in equilibrium with a solid hydrate phase. The simulation was performed under constant pressure-temperature conditions. SPC/E and TIP4P potential models were used for water while Transferable Potentials for Phase Equilibria (TraPPE) model was used for guest compounds. The evaluated chemical potentials of the fluid phases would be compared with the chemical potential of a solid hydrate phase to determine the equilibrium pressure-temperature condition for the water+guest+hydrate three phases.
