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

IF 8.3 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

{"title":"Molecular dynamics and experimental study on the solubility and diffusivity of mixed hydrogen and methane in water","authors":"Junfang Zhang, Julien Bourdet, Michael B. Clennell, Josh Matthew","doi":"10.1016/j.ijhydene.2025.02.170","DOIUrl":null,"url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"109 ","pages":"Pages 1372-1383"},"PeriodicalIF":8.3000,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Hydrogen Energy","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0360319925007359","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

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.

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

氢和甲烷在水中溶解度和扩散率的分子动力学及实验研究

本研究对（H₂+ CH₄+ H₂O）体系的溶解度和扩散性进行了实验和分子动力学分析，该体系与枯竭气藏地下储氢有关，氢气可能与被困甲烷混合。研究了温度（294-374 K）和压力（5.3-300 bar）的范围。我们的研究结果表明，压力对水中气体扩散率的影响可以忽略不计，而扩散率的温度依赖性遵循Arrhenius和Stokes-Einstein方程。H₂的扩散系数比CH₄的扩散系数高2-3倍，因为CH₄与H₂O的相互作用更强。这些差异对于气体分离等应用具有重要意义，其中选择性扩散至关重要。此外，我们观察到在某些条件下H 2溶解度最小，这是详细解释。气体在混合系统中的溶解度和扩散性为了解它们在不同条件下的行为提供了有价值的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文去求助

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.