A lattice-switch Monte Carlo technique with thermodynamic integration in a fluctuating-guest ensemble calculates coexistence pressures between clathrate structures II and H that agree with experimental data for argon and methane.
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Free energy differences and coexistence of clathrate structures II and H via lattice-switch Monte Carlo
A lattice-switch Monte Carlo technique with thermodynamic integration in a fluctuating-guest ensemble calculates coexistence pressures between clathrate structures II and H that agree with experimental data for argon and methane.