Molecular analysis of hydrogen-propane hydrate formation mechanism and its influencing factors for hydrogen storage

Bao，Wancheng1,2,3; Teng，Ying4,5; Wang，Pengfei1,2; Li，Yun1,2; Zhu，Jinlong1,2,6; Han，Songbai1,2; Zhu，Jianbo4,5; Xie，Heping4,5; Zhao，Yusheng1,2,6

2023

10.1016/j.ijhydene.2023.08.065

International Journal of Hydrogen Energy   影响因子和分区

0360-3199

Combining hydrogen and propane, which acts as a thermodynamic additive, to form hydrates is a promising hydrogen storage method. However, the mechanism of hydrate formation, which is the core of hydrate-based hydrogen storage, remains obscure. In this study, the effects of gas composition, pressure, and temperature on hydrogen–propane hydrate formation kinetics were investigated through molecular dynamics simulations. A hydrogen fraction (X) in the range of 0.47–0.67 was optimal for forming hydrate cages, whereas for X ≤ 0.37 and X ≥ 0.77, propane or hydrogen bubbles formed, which inhibited hydrate formation. Within the simulated pressure range, the number of hydrate cages increased with the increasing pressure. However, the analyzed self-diffusion coefficients suggested that the effect of pressure on the hydrate formation kinetics gradually weakened as the pressure increased up to a certain value. Within the simulated temperature range, the number of hydrate cages increased with temperature up to a point below the hydrogen–propane hydrate phase-equilibrium temperature. This result can be attributed to the increase in the self-diffusion coefficients of hydrogen and propane with the increasing temperature. These results provide valuable microscopic insights into the hydrogen–propane hydrate formation mechanism for hydrate-based hydrogen storage and will be useful in experimental research.

Formation mechanism Gas hydrate Hydrogen storage Molecular dynamics simulation

SCI ; EI

英语

通讯

Natural Science Foundation of Guangdong Province[2022A1515110338];Natural Science Foundation of Guangdong Province[2023A1515012316];Natural Science Foundation of Guangdong Province[2023A1515012761];National Natural Science Foundation of China[52006118];National Natural Science Foundation of China[52106092];Shenzhen Fundamental Research Program[JCYJ20220530113011027];Shenzhen Fundamental Research Program[JCYJ20220818095605012];Shenzhen Fundamental Research Program[JSGG20220831105002005];

ENGINEERING

2-s2.0-85168461403

Scopus

1.Southern Marine Science and Engineering Guangdong Laboratory (Guangzhou),Guangzhou,Guangdong,511458,China
2.Shenzhen Key Laboratory of Natural Gas Hydrates & Academy for Advanced Interdisciplinary Studies,Southern University of Science and Technology,Shenzhen,518055,China
3.Shanghai Institute of Microsystem and Information Technology,Shanghai,200050,China
4.Institute of Deep Earth Sciences and Green Energy,College of Civil and Transportation Engineering,Shenzhen University,Shenzhen,518060,China
5.Guangdong Provincial Key Laboratory of Deep Earth Sciences and Geothermal Energy Exploitation and Utilization,Shenzhen University,Shenzhen,518060,China
6.Departments of Physics,Southern University of Science and Technology,Shenzhen,518055,China

Bao，Wancheng,Teng，Ying,Wang，Pengfei,et al. Molecular analysis of hydrogen-propane hydrate formation mechanism and its influencing factors for hydrogen storage[J]. International Journal of Hydrogen Energy,2023,50:697-708.

Bao，Wancheng.,Teng，Ying.,Wang，Pengfei.,Li，Yun.,Zhu，Jinlong.,...&Zhao，Yusheng.(2023).Molecular analysis of hydrogen-propane hydrate formation mechanism and its influencing factors for hydrogen storage.International Journal of Hydrogen Energy,50,697-708.

Bao，Wancheng,et al."Molecular analysis of hydrogen-propane hydrate formation mechanism and its influencing factors for hydrogen storage".International Journal of Hydrogen Energy 50(2023):697-708.