Molecular simulation of the Joule–Thomson inversion curve of hydrogen sulphide |
| |
| Authors: | Tamás Kristóf Gábor Rutkai László Merényi János Liszi |
| |
| Institution: | Department of Physical Chemistry , University of Veszprém , H-8201 Veszprém, PO Box 158, Hungary |
| |
| Abstract: | 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. |
| |
| Keywords: | |
|
|
