Evaluation of Anion Effect on the Solubility of Hydrogen Sulfide in Ionic Liquids Using Molecular Dynamics Simulation
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valuation of Anion Effect on the Solubility of Hydrogen Sulfide in Ionic Liquids Using Molecular Dynamics Simulation Hossein Sakhaeiniaa, *, **, Elaheh Zare-Neyestanakb, and Mohammad Shokouhic aDepartment
of Chemical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran Department of Chemical Engineering, Science and Research Branch, Islamic Azad University, Tehran, Iran c Research Institute of Petroleum Industry (RIPI), National Iranian Gas Company (NIGC), Gas Research Division, Tehran, Iran *e-mail: [email protected] **e-mail: [email protected] b
Received September 25, 2017; revised May 7, 2018; accepted June 7, 2018
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-3methylimidazolium 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. Keywords: ionic liquids, hydrogen sulfide, gas solubility, molecular dynamics simulation DOI: 10.1134/S0040579520050413
INTRODUCTION Ionic liquids are ionic compounds which are in liquid form in below 100°C temperature. They have unique physical and chemical properties that have made them appropriate to use in many specific areas that common solvents are not applicable. These features include: high thermal stability, high electrical conductivity and a good solvent for many organic, inorganic, organometallic compounds and also have a low vapor pressure that these characteristics have led them to many research areas. Some important applications of the ionic liquids including: using them as a solvent in synthetic, catalyst processes, electrochemistry, in solar cells, lubricants, thermo fluids, plasticizers and in different parts of chemicals analysis and solvent in separation processes [1–9]. They also belong to green solvents which are highly suitable for the removal of hydrogen sulfide. Today they are widely used both in academic fundamental fields and also chemical industries. Natural gas which contains mainly hydrocarbons polluted by acid gases such as CO2, H2S, SO2, COS, mercaptans and also water. Acid gases due to causing corrosion in transportation pipelines and process equipment and reducing the heating value of natural gas, must be separated. CO2 absorbs some of the generated heat to raise its temperature and leads to reduc-
tion of the natural gas heating value. Although H2S burns better than methane, it and its product of combustion, namely SO2, are highly stinky and toxic that cause corrosion and its
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