化工学报2025，Vol.76Issue(11)：5617-5629,13.DOI:10.11949/0438-1157.20250480
掺甲烷储氢水合物合成过程纳米气泡演化特性分子动力学模拟研究
Molecular dynamics simulation of nanobubble evolution characteristics during synthesis of methane-doped hydrogen storage hydrate
摘要
Abstract
Hydrogen storage in hydrates offers advantages of environmental friendliness and high economic efficiency,and has broad application prospects in energy storage.In the early stages of hydrate synthesis,gas molecules tend to form supersaturated states,which in turn induce the formation of nanobubbles and affect the hydrogen storage efficiency of hydrates.Therefore,this paper takes nanobubbles as the research object and adopts the molecular dynamics method to analyze the evolution law of nanobubbles and explore the influence of nanobubble evolution process on gas molecular diffusion,water molecular order and gas interaction during the synthesis of hydrogen-storage hydrates using a mixture of methane and hydrogen gases.The results show that the formation of nanobubbles undergoes an expansion phase and a stabilization phase,effectively promoting gas molecule diffusion.However,the promoting effect of nanobubbles on methane molecules is stronger than that on hydrogen molecules,which affects the hydrogen-storage density of hydrates.Nanobubbles improve the order of water molecules during the expansion phase,and the order of water molecules gradually tends to be constant during the stabilization phase.Hydrogen molecules tend to accumulate in the central region of the nanobubble,while methane molecules are enriched at the gas-liquid interface.Although this distribution is conducive to hydrate nucleation,it may affect the hydrogen content in hydrate structures.关键词
氢/水合物/甲烷/分子模拟/纳米气泡Key words
hydrogen/hydrate/methane/molecular simulation/nanobubbles分类
化学化工引用本文复制引用
曾宇飞,唐天琪,何玉荣..掺甲烷储氢水合物合成过程纳米气泡演化特性分子动力学模拟研究[J].化工学报,2025,76(11):5617-5629,13.基金项目
黑龙江省自然科学基金联合引导项目(LH2023E046) （LH2023E046）
