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用分子动力学(MD)模拟方法研究水合物法储氢的促进机理,系统研究纯H2水合物、H2+四氢呋喃(THF)水合物、H2+四丁基溴化铵(TBAB)半笼型水合物和H2+四异戊基溴化铵(TiAAB)半笼型水合物的微观结构及性质.模拟分析客体与笼子之间的稳定能ΔEGH,得出水合物中大笼子对稳定水合物起到主要作用.THF进入大笼子能促进H2水合物稳定,降低H2水合物形成压力,模拟结果与实验一致.模拟对比不同客体在大笼子中的ΔEGH值,得出从小到大的顺序依次为TiAAB,TBAB,THF,H2.模拟结果表明半笼型水合物的稳定性比结构Ⅱ型水合物强,同时得出H2+TiAAB半笼型水合物的结构最稳定.MD模拟为TiAAB成为一种水合物新型促进剂和新型储氢材料提供了理论依据.
The mechanism of hydrogen storage in hydrate was studied by molecular dynamics (MD) simulation. The effects of pure H2 hydrate, H2 + tetrahydrofuran (THF) hydrate, H2 + tetrabutylammonium bromide (TBAB) H2 + tetra-iso-pentylammonium bromide (TiAAB) semi-caged hydrate microstructure and properties.Considering the steady-state energy ΔEGH between the guest and the cage, it was found that the large cage in the hydrate played a major role in stabilizing the hydrate. THF into the cage can promote the stability of H2 hydrate and reduce the formation pressure of H2 hydrate.The simulation results are in agreement with the experiment.Comparing the ΔEGH values of different guest in large cage by simulation, we get the order of TiAAB, TBAB, THF , H2.The simulation results show that the stability of the semi-cage hydrate is stronger than that of the hydrate type Ⅱ hydrate, and the structure of the semi-cage hydrate of H2 + TiAAB is the most stable.MD simulation shows that TiAAB becomes a new hydrate accelerator And new hydrogen storage materials provide a theoretical basis.