Molecular simulation of the Joule–Thomson inversion curve of hydrogen sulphide

The complete Joule–Thomson inversion curve for hydrogen sulphide is determined via molecular simulations in adiabatic ensembles. In addition to NpH Monte Carlo simulations, two new versions of the density-of-states simulations are applied for smoothly scanning relevant thermodynamic ranges. With the use of realistic site–site intermolecular potential models the calculations yield good agreement with the accessible experimental data.

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