| Summary: | Molecular dynamics(MD) simulation is used to study the promotion mechanism of store hydrogen via the hydrate formation. The stable structures and the microcosmic properties of pure H-2 hydrate, H-2 + tetrahydrofuran (THF) hydrate, H-2 + tetra-n-butylammonium bromide (TBAB) and H-2 + tetraisoamylammonium bromide (TiAAB) semiclathrate hydrates are investigated systematically. The stabilization energy, Delta E-CH, between guest and cavity is calculated. 11 is shown that the large cavity of hydrate plays a main role of stabilizing hydrate. THF in large cavity can promote the stabilization of hydrogen hydrate and reduce the pressure of formation hydrogen hydrate, which are the same as the experimental results. Compared with the Delta E-CH. between guest and large cavity, the results are in the order of increase as TiAAR,TBAB,THF, H-2. It is concluded that the stability of semiclathrate hydrate is better than the structure II hydrate, and H-2 + TiAAB semiclathrate hydrate is stablest. MD simulation provides helpful information for future TiAAB semiclathrate as a new promoter of forming hydrate and a new hydrogen storage material.
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