Molecular dynamics and experimental study on the solubility and diffusivity of mixed hydrogen and methane in water

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL International Journal of Hydrogen Energy Pub Date : 2025-02-18 DOI:10.1016/j.ijhydene.2025.02.170

Junfang Zhang, Julien Bourdet, Michael B. Clennell, Josh Matthew

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Abstract

This study presents an experimental and molecular dynamics analysis of the solubility and diffusivity of the (H₂ + CH₄ + H₂O) system, relevant to underground hydrogen storage in depleted gas reservoirs where hydrogen may mix with trapped methane. A range of temperatures (294–374 K) and pressures (5.3–300 bar) were investigated. Our findings demonstrate that pressure has a negligible effect on gas diffusivity in water, while the temperature dependence of diffusivity follows the Arrhenius and Stokes-Einstein equations. The diffusion coefficient of H₂ is 2–3 times higher than that of CH₄, as CH₄ interacts more strongly with H₂O. These differences are significant for applications such as gas separation, where selective diffusion is crucial. Additionally, we observe a minimum in H₂ solubility under certain conditions, which is explained in detail. The solubility and diffusivity of gases in mixed systems provide valuable insights into their behaviour under varying conditions.

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来源期刊

International Journal of Hydrogen Energy 工程技术-环境科学

CiteScore

13.50

自引率

25.00%

发文量

3502

审稿时长

60 days

期刊介绍： The objective of the International Journal of Hydrogen Energy is to facilitate the exchange of new ideas, technological advancements, and research findings in the field of Hydrogen Energy among scientists and engineers worldwide. This journal showcases original research, both analytical and experimental, covering various aspects of Hydrogen Energy. These include production, storage, transmission, utilization, enabling technologies, environmental impact, economic considerations, and global perspectives on hydrogen and its carriers such as NH3, CH4, alcohols, etc. The utilization aspect encompasses various methods such as thermochemical (combustion), photochemical, electrochemical (fuel cells), and nuclear conversion of hydrogen, hydrogen isotopes, and hydrogen carriers into thermal, mechanical, and electrical energies. The applications of these energies can be found in transportation (including aerospace), industrial, commercial, and residential sectors.