Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (22): 2253-2258.     Next Articles

Full Papers

不同浓度聚乙烯醇对甲烷水合物分解作用的分子动力学模拟

陈玉娟,王燕鸿,樊栓狮*,郎雪梅   

  1. (华南理工大学化学与化工学院 传热强化与过程节能教育部重点实验室 广州 510640)
  • 投稿日期:2010-05-13 修回日期:2010-06-21 发布日期:2010-07-22
  • 通讯作者: 樊栓狮 E-mail:ssfan@scut.edu.cn
  • 基金资助:

    中央高校基本科研业务费专项资金资助;中国科学院广州天然气水合物研究中心开放基金

Molecular Dynamic Simulation of Methane Hydrate Decomposition with Polyvinyl Alcohol at Different Concentrations

CHEN Yu-Juan, WANG Yan-Hong, FAN Shuan, LANG Xue-Mei   

  1. (Key Lab of Enhanced Heat Transfer and Energy Conservation of the Ministry of Education, School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640)
  • Received:2010-05-13 Revised:2010-06-21 Published:2010-07-22
  • Contact: shuanshi fan E-mail:ssfan@scut.edu.cn
  • Supported by:

    the Fundamental Research Funds for the Central Universities

Methane hydrate decomposition was investigated by molecular dynamic simulation adding with polyvinyl alcohol. Three kinds of methane hydrate systems with polyvinyl alcohol concentration of 2.7 wt%, 5.2 wt%, 7.6 wt% respectively were studied. Water moleculars in methane hydrate fluctuate near the equilibrium position when polyvinyl alcohol (PVA) concentration is 2.7 wt%, with diffusion coefficient 1.04×10-11 m2/s; while at 5.2 wt% PVA solution, methane hydrate structure was disrupted, most methane escaped from the cages, with diffusion coefficient of water molecular 1.61×10-9 m2/s, showing good ability of hydrate decomposition. Hydrogen bond was observed between PVA itself, causing steric hindrance in hydrate formation. A small parts of methane hydrate cages at interface were disrupted, resulting some methane escaped, the diffusion coefficient of water molecular is 3.55×10-10 m2/s in 7.6 wt% PVA solution. As for effect on decomposition of methane hydrate, PVA concentration 5.2 wt% is the greatest, while the PVA concentration 2.7 wt% is the least. This work provides great reference value for the experimental investigation into the effect of PVA on the hydrate dissociation.

Key words: polyvinyl alcohol, methane hydrate, molecular dynamic simulation, decomposition