Evaluation of Anion Effect on the Solubility of Hydrogen Sulfide in Ionic Liquids Using Molecular Dynamics Simulation

被引：6

作者：

Sakhaeinia, Hossein ^{[1
]}

Zare-Neyestanak, Elaheh ^{[2
]}

Shokouhi, Mohammad ^{[3
]}

机构：

[1] Islamic Azad Univ, Cent Tehran Branch, Dept Chem Engn, Tehran, Iran

[2] Islamic Azad Univ, Sci & Res Branch, Dept Chem Engn, Tehran, Iran

[3] Natl Iranian Gas Co NIGC, Res Inst Petr Ind RIPI, Gas Res Div, Tehran, Iran

来源：

THEORETICAL FOUNDATIONS OF CHEMICAL ENGINEERING | 2020年 / 54卷 / 05期

关键词：

ionic liquids; hydrogen sulfide; gas solubility; molecular dynamics simulation; CARBON-DIOXIDE SOLUBILITY; FORCE-FIELD; 1,1,3,3-TETRAMETHYLGUANIDIUM LACTATE; CO2; H2S; TEMPERATURE; GASES; OXYGEN; HEXAFLUOROPHOSPHATE; THERMODYNAMICS;

D O I：

10.1134/S0040579520050413

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

In this study the solubility of Hydrogen Sulfide (H2S) in four ionic liquids: 1-Ethyl-3-methylimidazoliom Hexafluorophosphate [Emim][PF6], 1-Ethyl-3-ethylimidazolium Tetrafluoroborate [Emim][BF4], 1-Ethyl-3-methylimidazolium Trifluromethanesulfonate [Emim][OTf] and 1-Ethyl-3-methylimidazolium Bistrifluoromethylsulfonilimide [Emim][NTf2] at temperature 343.15 K and relevant pressure has been simulated and the accuracy of obtained data compared to experimental ones. By comparing the radial distribution function of the [Emim](+)-based ionic liquids with above-mentioned anions, it is found that the existence of H2S impacts the interactions between anion and cation and also the most appropriate anion among those, is [NTf2] which can properly solve H2S in its own.

引用

页码：949 / 960

页数：12

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