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

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Abstract

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.

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Authors and Affiliations

  1. Department of Chemical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran

    Hossein Sakhaeinia

  2. Department of Chemical Engineering, Science and Research Branch, Islamic Azad University, Tehran, Iran

    Elaheh Zare-Neyestanak

  3. Research Institute of Petroleum Industry (RIPI), National Iranian Gas Company (NIGC), Gas Research Division, Tehran, Iran

    Mohammad Shokouhi

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  1. Hossein Sakhaeinia
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  2. Elaheh Zare-Neyestanak
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  3. Mohammad Shokouhi
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Correspondence to Hossein Sakhaeinia.

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Sakhaeinia, H., Zare-Neyestanak, E. & Shokouhi, M. Evaluation of Anion Effect on the Solubility of Hydrogen Sulfide in Ionic Liquids Using Molecular Dynamics Simulation. Theor Found Chem Eng 54, 949–960 (2020). https://doi.org/10.1134/S0040579520050413

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