Pressure-Constant Monte Carlo Simulation of Solid CO2 Phase I up to 10 GPa using Kihara Potential Model

2023/05/29 by Koji Kobashi, Kobashi, Koji
Chemistry · Earth and Planetary Sciences · Engineering · #Chemical Thermodynamics and Molecular Structure #FOS: Physical sciences #High-pressure geophysics and materials #Materials Science (cond-mat.mtrl-sci) #Phase Equilibria and Thermodynamics

paper · pdf · doi:10.48550/arxiv.2305.17913

openalex publication_date 2023/05/29 · openalex created_date 2023/05/31 · openalex updated_date 2026/07/28

Abstract

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.

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