Molecular insights into ions permeation and destruction behavior in methane hydrate driven by electrostatic fields
文献类型：期刊论文
| 作者 | Chen, Jie1,2,3; Zhang, Zhengcai2,3; Hao, Yongchao1; Jimenez, Daniel Porfirio Luis4; Xu, Jiafang1,3; Wu, Nengyou2,3; Ning, Fulong5; Fang, Bin5; Zhang, Jun1; Sun, Jianye2,3 |
| 刊名 | FUEL
 |
| 出版日期 | 2023-08-15 |
| 卷号 | 346页码:12 |
| 关键词 | Ion migration Methane hydrate Electrostatic field Molecular dynamics simulation |
| ISSN号 | 0016-2361 |
| DOI | 10.1016/j.fuel.2023.128211 |
| 通讯作者 | Xu, Jiafang(xjiafang@upc.edu.cn) ; Hu, Gaowei(hgw-623@163.com) |
| 英文摘要 | The formation and dissociation of gas hydrate can be promoted by different electrostatic field intensity, so it is considered as one of the potential technologies with great application value in hydrate exploitation, hydrate prevention in oil and gas wells and pipelines, and hydrate-related technologies. Generally, these technologies are used in the environment of ionic solution, resulting in the phenomenon of ion electrophoresis. The phys-ical-chemical interaction between ions migration and hydrate is inevitable, but this interaction remains unclear. Herein, the crystal structure of methane hydrate infiltrated and destabilized by ions (K+, Na+, Li+, Ca2+, Mg2+, and Cl-) driven by electrostatic fields was shown through molecular dynamics (MD) simulation. Specifically, as the strength of the electrostatic field increases, the rate of diffusion and migration of ions in hydrate increases, accompanied by stronger destruction. Monovalent K+ migration is more effective in destroying hydrate structure under weak electrostatic fields, while divalent cations (Ca2+ and Mg2+) are more effective under strong elec-trostatic fields. The order of migration rate of ions in hydrate cages is K+ > Na+ > Li+ > Ca2+ > Mg2+. The difference of migration rate and destruction effect of ions in hydrate system is closely related to the hydration radius, hydration geometry, and hydration energy of ions. Dehydration and water molecular replacement occur in the process of hydrated ions driven by strong electrostatic fields entering the methane hydrate phase from the liquid phase. These molecular insights on the impacts of ions migration behavior on methane hydrate are beneficial for the application of electrostatic field in hydrate mining, safety of oil and gas pipeline transportation, and hydrate-related technologies. |
| WOS关键词 | GAS-HYDRATE ; WAVE-FUNCTION ; DISSOCIATION ; NUCLEATION ; DESALINATION ; KINETICS ; DESTABILIZATION ; SIMULATIONS ; REACTIVITY ; DEPENDENCE |
| 资助项目 | Center for High Performance Computing and System Simulation, Pilot National Laboratory for Marine Science and Technol- ogy (Qingdao) ; Shandong Provincial Key Laboratory of Oilfield Chemistry[LSKJ2202203503] ; National Natural Science Foundation of China[51874343] ; National Natural Science Foundation of China[42276229] ; China Postdoctoral Science Foundation[2018M632634] ; Natural Science Foundation of Shandong Province of China[ZR2019BD051] ; Marine Geological Survey Program[DD20190221] ; Marine Geological Survey Program[DD20190231] |
| WOS研究方向 | Energy & Fuels ; Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000983892500001 |
| 出版者 | ELSEVIER SCI LTD |
| 资助机构 | Center for High Performance Computing and System Simulation, Pilot National Laboratory for Marine Science and Technol- ogy (Qingdao) ; Shandong Provincial Key Laboratory of Oilfield Chemistry ; National Natural Science Foundation of China ; China Postdoctoral Science Foundation ; Natural Science Foundation of Shandong Province of China ; Marine Geological Survey Program |
| 源URL | [http://ir.giec.ac.cn/handle/344007/38816]  |
| 专题 | 中国科学院广州能源研究所 |
| 通讯作者 | Xu, Jiafang; Hu, Gaowei |
| 作者单位 | 1.China Univ Petr East China, Qingdao 266580, Shandong, Peoples R China 2.Minist Nat Resources, Qingdao Inst Marine Geol, Key Lab Gas Hydrate, Qingdao 266237, Peoples R China 3.Qingdao Natl Lab Marine Sci & Technol, Lab Marine Mineral Resources, Qingdao 266237, Peoples R China 4.CONACYT Res Fellow Ctr Ingn & Desarrollo Ind, Quereraro 76125, Qro, Mexico 5.China Univ Geosci Wuhan, Fac Engn, Wuhan 430074, Peoples R China 6.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Nat Gas Hydrate, Guangzhou 510640, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, Jie,Zhang, Zhengcai,Hao, Yongchao,et al. Molecular insights into ions permeation and destruction behavior in methane hydrate driven by electrostatic fields[J]. FUEL,2023,346:12. |
| APA | Chen, Jie.,Zhang, Zhengcai.,Hao, Yongchao.,Jimenez, Daniel Porfirio Luis.,Xu, Jiafang.,...&Hu, Gaowei.(2023).Molecular insights into ions permeation and destruction behavior in methane hydrate driven by electrostatic fields.FUEL,346,12. |
| MLA | Chen, Jie,et al."Molecular insights into ions permeation and destruction behavior in methane hydrate driven by electrostatic fields".FUEL 346(2023):12. |
入库方式： OAI收割
来源：广州能源研究所
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