Solubilities of CO<sub>2</sub>, CH<sub>4</sub>, C<sub>2</sub>H<sub>6</sub>, and SO<sub>2</sub> in ionic liquids and Selexol from Monte Carlo simulations

Journal article (2016)

Authors

M. Ramdin Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
S.P. Balaji Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
J.M. Vicent Luna University Pablo de Olavide
A Torres-Knoop Universiteit van Amsterdam
David Dubbeldam Universiteit van Amsterdam
S Calero University Pablo de Olavide
T.W. de Loos Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
T.J.H. Vlugt Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2016 M. Ramdin, S.P. Balaji, J.M. Vicent Luna, A Torres-Knoop, David Dubbeldam, S Calero, T.W. de Loos, T.J.H. Vlugt
DOI
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https://doi.org/10.1016/j.jocs.2015.09.002
Molecular simulation Carbon dioxide capture Gas absorption Natural gas sweetening
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Published Date

2016

Language

English

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Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

Abstract

Monte Carlo simulations are used to calculate the solubility of natural gas components in ionic liquids (ILs) and Selexol, which is a mixture of poly(ethylene glycol) dimethyl ethers. The solubility of the pure gases carbon dioxide (CO2), methane (CH4), ethane (C2H6), and sulfur dioxide (SO2) in the ILs 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([Cnmim][Tf2N], n = 4, 6), 1-ethyl-3-methylimidazolium diethylphosphate ([emim][dep]), and Selexol (CH3O[CH2CH2O]nCH3, n = 4, 6) have been computed at 313.15 K and several pressures. The gas solubility trend observed in the experiments and simulations is: SO2 > CO2 > C2H6 > CH4. Overall, the Monte Carlo simulation results are in quantitative agreement with existing experimental data. Molecular simulation is an excellent tool to predict gas solubilities in solvents and may be used as a screening tool to navigate through the large number of theoretically possible ILs.

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