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Thermodynamic Properties of Vapor-Liquid Equilibria from Monte-Carlo Simulation using ab initio Intermolecular Potentials of Systems H2-H2 and F2-F2
| Content Provider | Scilit |
|---|---|
| Author | Tat, Pham Van Deiters, Ulrich K. |
| Copyright Year | 2018 |
| Abstract | In this work, we have been carried out GEMC-NVT simulations in the temperature range 18 K–32 K for fluid hydrogen and in range 60 K–140 K for fluid fluorine using four our developed ab initio 5-site intermolecular potentials for dimers H2-H2 and F2-F2, respectively. The thermodynamic properties of vapor-liquid equilibria and the critical points of fluids hydrogen and fluorine were calculated with the obtained densities of coexisting phases and vapor pressures. The simulation results drived from ab initio pair potentials were compared with those from ab initio potential plus three-body Axilrod-Teller potential and experimental data as well as those from Monte Carlo simulation using Lennard-Jones potentials, Deiters equation of state (D1-EOS) and Benedict-Webb-Rubin equation of state (EOS) reported in the literature. |
| Related Links | http://www.degruyter.com/downloadpdf/j/zpch.ahead-of-print/zpch-2018-1260/zpch-2018-1260.xml |
| Ending Page | 525 |
| Page Count | 33 |
| Starting Page | 493 |
| ISSN | 09429352 |
| e-ISSN | 21967156 |
| DOI | 10.1515/zpch-2018-1260 |
| Journal | Zeitschrift für Physikalische Chemie |
| Issue Number | 4 |
| Volume Number | 233 |
| Language | English |
| Publisher | Walter de Gruyter GmbH |
| Publisher Date | 2019-04-24 |
| Access Restriction | Open |
| Subject Keyword | Zeitschrift Für Physikalische Chemie Atomic, Molecular and Chemical Physics Gemc-nvt Simulations Thermodynamic Properties Vapor Liquid Equilibria Journal: Zeitschrift für Physikalische Chemie, Issue- 10 |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physical and Theoretical Chemistry |
