Pressure-Constant Monte Carlo Simulation of Solid CO2 Phase I up to 10 GPa using Kihara Potential Model
| Autor: | Kobashi, Koji |
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| Rok vydání: | 2023 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| Popis: | Solid CO2 phase I was studied using the pressure-constant NPT Monte Carlo simulation and the Kihara core potential in the temperature range below 194 K and the pressure range below 10 GPa. At a pressure of 1 bar, the temperature dependence of the calculated lattice constant agreed reasonably well with experiment. It was found that the random distribution of molecular orientations due to temperature gave a significant contribution to the increase in the lattice constant. At high pressure, the pressure dependence of the lattice constant also agreed well with experiment. Comment: 14 pages, 5 figures |
| Databáze: | arXiv |
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