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PVT properties and diffusion characteristics of H2O/H-2/CO2 mixtures in graphite nanoslits

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  • NSTL
  • Elsevier
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.

Confined fluid mixturesPVT propertiesDiffusion characteristicsGraphite nanoslitsMolecular dynamics simulationSUPERCRITICAL REGIONSGASIFICATIONWATER

Zhou, Runfeng、Sun, Chengzhen、Bai, Bofeng、Zhao, Bin

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Xi An Jiao Tong Univ

2022

10.1016/j.cplett.2022.139502

Chemical Physics Letters

Chemical Physics Letters

EISCI
ISSN：0009-2614
年,卷(期)：2022.795
  • 16