| Related citation: | Shuyan Wang,Xuqing Zha,Baoli Shao,Jing Wang,Xi Chen,Jiawei Fan.Molecular Dynamics Simulation of Hydrate Decomposition Under Action of Alcohol Inhibitors[J].Journal of Harbin Institute Of Technology(New Series),2023,30(6):12-28.DOI:10.11916/j.issn.1005-9113.22051. |
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| Author Name | Affiliation | | Shuyan Wang | School of Petroleum Engineering, Northeast Petroleum University, Daqing 163318,Heilongjiang,China | | Xuqing Zha | School of Petroleum Engineering, Northeast Petroleum University, Daqing 163318,Heilongjiang,China | | Baoli Shao | School of Petroleum Engineering, Northeast Petroleum University, Daqing 163318,Heilongjiang,China | | Jing Wang | School of Petroleum Engineering, Northeast Petroleum University, Daqing 163318,Heilongjiang,China | | Xi Chen | School of Petroleum Engineering, Northeast Petroleum University, Daqing 163318,Heilongjiang,China | | Jiawei Fan | School of Petroleum Engineering, Northeast Petroleum University, Daqing 163318,Heilongjiang,China |
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| Abstract: |
| The molecular dynamics method is used to investigate decomposition of methane hydrate at different temperatures, pressures and concentrations of inhibitor. By analyzing the parameters of system conformation, mean square displacement and radial distribution function, the decomposition of hydrate in the presence of alcohol inhibitors ethylene glycol and glycerol is explored. The results show that the hydroxyl groups in alcohol molecules can destroy the cage structure of hydrate, and form hydrogen bonds with nearby water molecules to effectively prevent the reformation of hydrate. Therefore, ethylene glycol and glycerol serve as inhibitors of methane hydrate, furthermore, in terms of inhibition effect, glycerol is better than ethylene glycol by comparing rate of hydrate decomposition. |
| Key words: methane hydrate alcohol inhibitors molecular dynamics simulation decompose |
| DOI：10.11916/j.issn.1005-9113.22051 |
| Clc Number:TE832 |
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| Descriptions in Chinese: |
| 醇抑制剂作用下水合物分解的分子动力学模拟 王淑彦，查许晴，邵宝力*，王静，陈曦，范家伟 （东北石油大学 石油工程学院，黑龙江 大庆 163318） 摘要：采用分子动力学方法研究了甲烷水合物在不同温度、压力和抑制剂浓度下的分解。通过对体系构象、均方位移和径向分布函数等参数的分析，探讨了在醇抑制剂乙二醇和丙三醇存在下水合物的分解。结果表明，醇分子中的羟基可以破坏水合物的笼状结构，并与附近的水分子形成氢键，从而有效阻止水合物的生成。因此，乙二醇和丙三醇可作为甲烷水合物的抑制剂，此外，就抑制效果而言，通过比较水合物分解速率，丙三醇优于乙二醇。 关键词：甲烷水合物；醇类抑制剂；分子动力学模拟；分解 |
