Molecular Dynamics Simulation on Stability and Decomposition of SII Hydrogen hydrate
Molecular dynamics simulation is used to study the stability and dissociation of SII H2 hydrate. By the calculation of stability of the H2 and H2/THF hydrate system, the H2/THF hydrate is more stable as comparison with the H2 hydrate. It can be found that lower temperature can help H2 hydrate keep stable with the NVT simulation of the dissociation of H2 hydrate. By the investigation of microscopic dissociation process of H2 hydrate at 240 K, it is found that the dissociation of H2 hydrate should be gradually destructed from outer layer to inner layer. NPT simulation is also used to investigate the cell size and the diffusive behavior of the H2 and H2O molecules in H2 hydrate at 100 bar and 220 K. It is different from the CH4 hydrate that the diffusive movement of H2 molecules is always higher than that of the H2O molecules. The hydrate structure is gradually destructive with cell size increasing continuously. All simulations are performed on the Server with Intel Xeon CPU E5335 2.0 GHz and 4 G memories, using the Materials Stadio software.
Keywords: gas hydrate molecular dynamics stability dissociation clathrate
Chun-Yu Geng Qing-Zhen Han Hao Wu Li-Li Sun Hao Wen
State Key Laboratory of Multi-phase Complex Systems, Institute of Process Engineering, Chinese Acade State Key Laboratory of Multi-phase Complex Systems, Institute of Process Engineering, Chinese Acade
国际会议
广州
英文
1244-1256
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）