Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (03): 486-494.doi: 10.3866/PKU.WHXB20090315

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Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor

 WAN Li-Hua, YA Ke-Feng, LI Xiao-Sen, FAN Shuan-Shi   

  1. Center for Gas Hydrate Research, the Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640, P. R. China; Graduate University of Chinese Academy of Sciences, Beijing 100049, P. R. China; 3Key Laboratory of Renewable Energy and Gas Hydrate, Chinese Academy of Sciences, Guangzhou 510640, P. R. China; 4Key Laboratory of Enhanced Heat Transfer and Energy Conservation of the Ministry of Education, South China University of Technology, Guangzhou 510640, P. R. China
  • Received:2008-09-24 Revised:2008-12-02 Published:2009-03-02
  • Contact: LI Xiao-Sen


The dissociation of methane hydrate in the presence of ethylene glycol (11.45 mol·L-1) at 277.0 K was studied using canonical ensemble (NVT) molecular dynamics simulations. Results show that hydrate dissociation starts from the surface layer of the solid hydrate and then gradually expands to the internal layer. Thus, the solid structure gradually shrinks until it disappears. A distortion of the hydrate lattice structure occurs first and then the hydrate evolves from a fractured frame to a fractional fragment. Finally, water molecules in the hydrate construction exist in the liquid state. The inner dissociating layer is, additionally, coated by a liquid film formed from outer dissociated water molecules outside. This film inhibits the mass transfer performance of the inner molecules during the hydrate dissociation process.

Key words: Gas hydrate, Molecular dynamics, Ethylene glycol solution, Dissociation


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