PVT properties and diffusion characteristics of H2O/H2/CO2 mixtures in graphite nanoslits

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.

Automated summary

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.