Solubilities of CO2, CH4, C2H6, and SO2 in ionic liquids and Selexol from Monte Carlo simulations

Mahinder Ramdin; Qu Chen; Sayee Prasaad Balaji; José Manuel Vicent-Luna; Ariana Torres-Knoop; David Dubbeldam; Sofía Calero; Theo W. de Loos; Thijs J.H. Vlugt

doi:10.1016/j.jocs.2015.09.002

Solubilities of CO₂, CH₄, C₂H₆, and SO₂ in ionic liquids and Selexol from Monte Carlo simulations

Mahinder Ramdin, Qu Chen, Sayee Prasaad Balaji, José Manuel Vicent-Luna, Ariana Torres-Knoop, David Dubbeldam, Sofía Calero, Theo W. de Loos, Thijs J.H. Vlugt

Research output: Contribution to journal › Article › Academic › peer-review

34 Citations (Scopus)

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 ([C_nmim][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.

Original language	English
Pages (from-to)	74-80
Number of pages	7
Journal	Journal of Computational Science
Volume	15
DOIs	https://doi.org/10.1016/j.jocs.2015.09.002
Publication status	Published - Jul 2016
Externally published	Yes

Funding

Financial support by the ADEM, A green Deal in Energy Materials, program of the Dutch Ministry of Economic Affairs, Agriculture and Innovation and the Stichting Nationale Computerfaciliteiten (National Computing Facilities Foundation, NCF) for the use of supercomputing facilities. It is also performed as part of the CATO-2 program, the Dutch National R&D program on CO 2 capture, transport and storage funded by the Dutch Ministry of Economic Affairs (Sayee Prasaad Balaji), and by the Netherlands Research Council for Chemical Sciences (NWO/CW) through a VIDI grant (David Dubbeldam). Sofía Calero is Professor at the University Pablo de Olavide. She is holder of the Spanish Royal Society of Chemistry Young Researchers Award (2005) and the Marie Curie Excellence Award (2005) for her work on computational approaches for molecular processes in multifunctional nanomaterials. She serves on the board of directors of the IAS International Adsorption Society and is member of the Young Academy of Europe. Her research is being funded by National and European programs and by Industry. She is currently the Principal Investigator of an ERC Consolidator Grant in the discipline of Computational Approached for Industrial Applications.

Keywords

Carbon dioxide capture
Gas absorption
Molecular simulation
Natural gas sweetening

Access to Document

10.1016/j.jocs.2015.09.002

Cite this

@article{5bd5b94388bf469cbaa71ef92825ad3c,

title = "Solubilities of CO2, CH4, C2H6, and SO2 in ionic liquids and Selexol from Monte Carlo simulations",

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.",

keywords = "Carbon dioxide capture, Gas absorption, Molecular simulation, Natural gas sweetening",

author = "Mahinder Ramdin and Qu Chen and Balaji, {Sayee Prasaad} and Vicent-Luna, {Jos{\'e} Manuel} and Ariana Torres-Knoop and David Dubbeldam and Sof{\'i}a Calero and {de Loos}, {Theo W.} and Vlugt, {Thijs J.H.}",

year = "2016",

month = jul,

doi = "10.1016/j.jocs.2015.09.002",

language = "English",

volume = "15",

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journal = "Journal of Computational Science",

issn = "1877-7503",

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TY - JOUR

T1 - Solubilities of CO2, CH4, C2H6, and SO2 in ionic liquids and Selexol from Monte Carlo simulations

AU - Ramdin, Mahinder

AU - Chen, Qu

AU - Balaji, Sayee Prasaad

AU - Vicent-Luna, José Manuel

AU - Torres-Knoop, Ariana

AU - Dubbeldam, David

AU - Calero, Sofía

AU - de Loos, Theo W.

AU - Vlugt, Thijs J.H.

PY - 2016/7

Y1 - 2016/7

N2 - 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.

AB - 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.

KW - Carbon dioxide capture

KW - Gas absorption

KW - Molecular simulation

KW - Natural gas sweetening

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