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Citation: GENG Chun-Yu, DING Li-Ying, HAN Qing-Zhen, WEN Hao. Influence of Gas Molecule on Stability of Methane Hydrate[J]. Acta Physico-Chimica Sinica, ;2008, 24(04): 595-600. doi: 10.3866/PKU.WHXB20080409 shu

Influence of Gas Molecule on Stability of Methane Hydrate

1.
Key Laboratory of Multi-phase Reaction, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080, P. R. China; 2Graduate School of the Chinese Academy of Sciences, Beijing 100049, P. R. China

Received Date: 21 November 2007
Available Online: 21 January 2008

In an attempt to probe the influence of gasmolecule on stability of methane hydrate, geometry optimizations (by B3LYP/6-31G(d,p)) have been performed on different dodecahedral (H2O)20, CH4(H2O)20 and tetrakaidecahedral (H2O)24, CH4(H2O)24 clusters. The result suggested that the CH4(H2O)20 and CH4(H2O)24 clusters were more stable than the (H2O)20 and (H2O)24 clusters by calculating interaction energy andMulliken electron density. It also showed that the CH4 molecule was more important to the stability of methane hydrate. The calculated values of symmetric C—H stretching frequencies of methane were the same as the experimental values in the references. The crystal stability influenced by cage occupancy of hydrate was also simulated by constant-pressure and constant-temperature (NPT) molecular dynamics (MD) method. The result showed that the crystal stability was improved corresponding to the increase of the cage occupancy.
- Methane hydrate; Quantumchemistry; C—H stretching frequency; MD; Stability of gas hydrate
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