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
UR - http://www.scopus.com/inward/record.url?scp=84945553625&partnerID=8YFLogxK
U2 - 10.1016/j.jocs.2015.09.002
DO - 10.1016/j.jocs.2015.09.002
M3 - Article
AN - SCOPUS:84945553625
VL - 15
SP - 74
EP - 80
JO - Journal of Computational Science
JF - Journal of Computational Science
SN - 1877-7503
ER -