Samenvatting
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.
| Originele taal-2 | Engels |
|---|---|
| Pagina's (van-tot) | 74-80 |
| Aantal pagina's | 7 |
| Tijdschrift | Journal of Computational Science |
| Volume | 15 |
| DOI's | |
| Status | Gepubliceerd - jul. 2016 |
| Extern gepubliceerd | Ja |
Financiering
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.