期刊
CHEMICAL PHYSICS LETTERS
卷 795, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2022.139502
关键词
Confined fluid mixtures; PVT properties; Diffusion characteristics; Graphite nanoslits; Molecular dynamics simulation
资金
- National Natural Science Foundation of China for the Basic Science Center Program for Ordered Energy Con-version [51888103, 51876169]
By conducting molecular dynamics simulations, we have studied the PVT properties and diffusion characteristics of H2O/H-2/CO2 mixtures confined in graphite nanoslits. The results indicate that the pressure is influenced by the molar volume and the slit-width, while the diffusion coefficients are affected by the molar volume, the slit-width, and the temperature.
We study the PVT properties and diffusion characteristics of H2O/H-2/CO2 mixtures confined in graphite nanoslits via molecular dynamics simulations. The results show that the pressure decreases with increasing molar volume and increases with increasing slit-width except for the narrow width d = 6 angstrom due to the dominating repulsive surface forces. Diffusion coefficients of components increase with increasing molar volume or slit-width, and increase with increasing temperature except for H-2 owing to competitive adsorption. Moreover, H2O component with the highest mole fraction plays a major role in capillary condensation that enhances the ability of H2O molecules of forming tetrahedral structures.
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