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用分子动力学模拟方法研究甲烷水合物的热激法,化学试剂法,以及热激法结合化学试剂法分解,系统研究温度为277K和340K时添加液态水(WTR)和30wt%乙二醇(EG)溶液对水合物分解的影响.模拟显示WTR与水合物表面水分子形成氢键,破坏水合物原有的氢键平衡,造成笼状结构坍塌,水合物分解.EG分子中的羟基与水合物表面水分子形成氢键,从而破坏原有的稳定结构,造成水合物笼状结构被破坏,达到促进水合物分解,释放甲烷气体的效果.比较温度为277K和340K时添加WTR和30wt%EG溶液对水合物分解效果得出EG(340K)>WTR(340K)>EG(277K)>WTR(277K),热激法结合化学试剂法能更好促进水合物分解.
Molecular dynamics simulation was used to study the effects of heat shock, chemical reagent and heat shock combined with chemical reagent on the methane hydrate. At the temperature of 277K and 340K, we added liquid water (WTR) and 30wt% ethylene glycol EG) solution on the decomposition of hydrate.The simulation shows that the formation of hydrogen bonds with water molecules on the surface of hydrate by WTR and the original hydrogen bonding balance of hydrate, resulting in collapse of cage structure and decomposition of hydrates. Hydrogen bonds formed on the surface of the material, thus undermining the original stable structure, resulting in the collapse of the hydrate cage structure and promoting the decomposition of hydrates and releasing the methane gas.When the temperature was 277K and 340K, WTR and 30wt% EG The results show that the solution decomposes hydrate to better hydrate decomposition by EG (340K)> WTR (340K)> EG (277K)> WTR (277K).