A simulation of methane hydrate formation in nickel chloride solution

被引:5
|
作者
Zhang, Hanmei [1 ]
Li, Chang [1 ]
Chen, Jun [1 ]
Wu, Jianjian [2 ]
Lan, Xiaobing [1 ]
Liang, Zhikai [1 ]
Deng, Bin [1 ]
机构
[1] Xiangnan Univ, Sch Chem & Environm Sci, Hunan Prov Key Lab Xiangnan Rare Precious Met Cpds, Chenzhou 423000, Peoples R China
[2] Xiangtan Univ, Coll Environm & Resources, Dept Environm, Xiangtan 411105, Peoples R China
关键词
Nickel chloride; Hydrate; Separation; Waste water; Simulation; WATER; CO2; DESALINATION; SEPARATION; EFFICIENCY; MECHANISM; SEDIMENTS; CARBON; NACL;
D O I
10.1016/j.fuel.2023.127564
中图分类号
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号
0807 ; 0820 ;
摘要
Heavy metal is a potential threat to human, and hydrate-based method was one potential method proposed for heavy metal removal. In order to get a better understanding of the mechanism for heavy metal removal by hydrate-based method, simulation of methane (CH4) hydrate formation in nickel chloride (NiCl2) solution was conducted from molecular level by using Gromacs-2020.3 software. From the simulation results, CH4 hydrate formed in NiCl2 solution can be judged from the increasing of four-body structural order parameters (F4) and the decreasing of total energy. Hydrate or interfacial hydrate rather than ice was the main solid structure via CHILL + Algorithm analysis. All nickel chloride was repelled out of CH4 hydrate during 2000 ns of simulation, which corresponded with the salt-removing effect. The simulation results also indicated that chloride ion accelerated the nucleation of CH4 hydrate no matter the cation was Na+ or Ni2+. Finally, CH4 hydrate with both Structure I (sI) and Structure II (sII) were formed in NiCl2 solution in 2000 ns of simulation, and sI type hydrate was the main CH4 hydrate structure in NiCl2 solution.
引用
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页数:6
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