Systematic investigation of nitrile based ionic liquids for CO2 capture: A combination of molecular simulation and ab initio calculation

Journal of Physical Chemistry C

Volumn 118, Issue 6, 2014, Pages 3110-3118

  Gupta, Krishna M ^a   Jiang, Jianwen ^a  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84894051762     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp411434g     Document Type: Article

References (46)

1. 2 Emissions from Fuel Combustion Energy Policy 2007, 35, 5938-5952
2. Stewart, C.; Hessami, M. A. A Study of Methods of Carbon Dioxide Capture and Sequestration-the Sustainability of a Photosynthetic Bioreactor Approach Energy Convers. Manage. 2005, 46, 403-420
3. 2 Capture Int. J. Greenhouse Gas Control 2011, 5, 727-740
4. Shiflett, M. B.; Drew, D. W.; Cantini, R. A.; Yokozeki, A. Carbon Dioxide Capture Using Ionic Liquid 1-Butyl-3-Methylimidazolium Acetate Energy Fuels 2010, 24, 5781-5789
5. Gupta, K. M.; Hu, Z. Q.; Jiang, J. W. Mechanistic Understanding of Interactions between Cellulose and Ionic Liquids: A Molecular Simulation Study Polymer 2011, 52, 5904-5911
6. Gupta, K. M.; Hu, Z. Q.; Jiang, J. W. Cellulose Regeneration from a Cellulose/Ionic Liquid Mixture: The Role of Anti-Solvents RSC Adv. 2013, 3, 12794-12801
7. Zhang, X. P.; Zhang, X. C.; Dong, H. F.; Zhao, Z. J.; Zhang, S. J.; Huang, Y. Carbon Capture with Ionic Liquids: Overview and Progress Energy Environ. Sci. 2012, 5, 6668-6681
8. Armand, M.; Endres, F.; MacFarlane, D. R.; Ohno, H.; Scrosati, B. Ionic-Liquid Materials for the Electrochemical Challenges of the Future Nat. Mater. 2009, 8, 621-629
9. Yang, Z.; Pan, W. B. Ionic Liquids: Green Solvents for Nonaqueous Biocatalysis Enzyme Microb. Technol. 2005, 37, 19-28
10. Zeng, Z.; Phillips, B. S.; Xiao, J. C.; Shreeve, J. M. Polyfluoroalkyl, Polyethylene Glycol, 1,4-Bismethylenebenzene or 1,4-Bismethylene-2,3,5,6- Tetrafluorobenzene Bridged Functionalized Dicationic Ionic Liquids: Synthesis and Properties as High Temperature Lubricants Chem. Mater. 2008, 20, 2719-2726
11. 2 Nature 1999, 399, 28-29
12. Aki, S. N. V. K.; Mellein, B. R.; Saurer, E. M.; Brennecke, J. F. High-Pressure Phase Behavior of Carbon Dioxide with Imidazolium-Based Ionic Liquids J. Phys. Chem. B 2004, 108, 20355-20365
13. Wang, C. M.; Luo, H. M.; Jiang, D. E.; Li, H. R.; Dai, S. Carbon Dioxide Capture by Superbase-Derived Protic Ionic Liquids Angew. Chem., Int. Ed. 2010, 49, 5978-5981
14. 2 Capture Angew. Chem., Int. Ed. 2011, 50, 4918-4922
15. 2 So Soluble in Imidazolium-Based Ionic Liquids? J. Am. Chem. Soc. 2004, 126, 5300-5308
16. 2 in an Ionic Liquid with the Tetracyanoborate Anion J. Phys. Chem. B 2011, 115, 9789-9794
17. 2 at an Ionic Liquid Interface: Adsorption, Ordering, and Interfacial Crossing J. Phys. Chem. B 2012, 116, 9285-9285
18. 2 Solubility and Selectivity in Nitrile-Functionalized Room-Temperature Ionic Liquids Using a Group Contribution Approach Ind. Eng. Chem. Res. 2008, 47, 7005-7012
19. 2 Selectivity Prediction in Supported Ionic Liquid Membranes by COSMO-RS Ind. Eng. Chem. Res. 2011, 50, 5739-5748
20. 2 Separation J. Membr. Sci. 2010, 353, 177-183
21. 2 Solubility, Permeability and Selectivity in Ionic Liquids with the Tetracyanoborate Anion RSC Adv. 2012, 2, 11813-11819
22. 2 Capture: Anion Effects Phys. Chem. Chem. Phys. 2012, 14, 5785-5794
23. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules J. Am. Chem. Soc. 1995, 117, 5179-5197
24. Borodin, O. Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids J. Phys. Chem. B 2009, 113, 11463-11478
25. Mayo, S. L.; Olafson, B. D.; Goddard, W. A. Dreiding-A Generic Force-Field for Molecular Simulations J. Phys. Chem. 1990, 94, 8897-8909
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 09, Revision D.01; Gaussian, Inc.: Wallingford, CT, 2009.
27. Singh, U. C.; Kollman, P. A. An Approach to Computing Electrostatic Charges for Molecules J. Comput. Chem. 1984, 5, 129-145
28. van Der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. Gromacs: Fast, Flexible, and Free J. Comput. Chem. 2005, 26, 1701-1718
29. Berendsen, H. J. C.; Postma, J. P. M.; Vangunsteren, W. F.; Dinola, A.; Haak, J. R. Molecular-Dynamics with Coupling to an External Bath J. Chem. Phys. 1984, 81, 3684-3690
30. Torrie, G. M.; Valleau, J. P. Non-Physical Sampling Distributions in Monte Carlo Free-Energy Estimation-Umbrella Sampling J. Comput. Phys. 1977, 23, 187-199
31. Kumar, S.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A.; Rosenberg, J. M. The Weighted Histogram Analysis Method for Free-Energy Calculations on Biomolecules. The Method J. Comput. Chem. 1992, 13, 1011-1021
32. Moller, C.; Plesset, M. S. Note on an Approximation Treatment for Many-Electron Systems Phys. Rev. 1934, 46, 618-622
33. Boys, S. F.; Bernardi, F. The Calculations of Small Molecular Interaction by the Difference of Separate Total Energies-Some Procedures with Reduced Error Mol. Phys. 1970, 19, 553-566
34. Domanska, U.; Krolikowska, M. Density and Viscosity of Binary Mixtures of {1-Butyl-3-Methylimidazolium Thiocyanate + 1-Heptanol, 1-Octanol, 1-Nonanol, or 1-Decanol} J. Chem. Eng. Data 2010, 55, 2994-3004
35. Gupta, K. M.; Hu, Z. Q.; Jiang, J. W. Molecular Insight into Cellulose Regeneration from a Cellulose/Ionic Liquid Mixture: Effects of Water Concentration and Temperature RSC Adv. 2013, 3, 4425-4433
36. Tsuzuki, S.; Shinoda, W.; Saito, H.; Mikami, M.; Tokuda, H.; Watanabe, M. Molecular Dynamics Simulations of Ionic Liquids: Cation and Anion Dependence of Self-Diffusion Coefficients of Ions J. Phys. Chem. B 2009, 113, 10641-10649
37. Del Popolo, M. G.; Voth, G. A. On the Structure and Dynamics of Ionic Liquids J. Phys. Chem. B 2004, 108, 1744-1752
38. Maginn, E. J. Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids Acc. Chem. Res. 2007, 40, 1200-1207
39. Roscioli, J. R.; Nesbitt, D. J. State-Resolved Scattering at Room-Temperature Ionic Liquid-Vacuum Interfaces: Anion Dependence and the Role of Dynamic Versus Equilibrium Effects J. Phys. Chem. Lett. 2010, 1, 674-678
40. Perez-Blanco, M. E.; Maginn, E. J. Molecular Dynamics Simulations of Carbon Dioxide and Water at an Ionic Liquid Interface J. Phys. Chem. B 2011, 115, 10488-10499
41. 2 Concentration AIChE J. 2008, 54, 2971-2978
42. 2 Molecules Binding to the Air/Liquid Interface of 1-Butyl-3-Methylimidazolium Tetrafluoroborate Ionic Liquid: A Molecular Dynamics Study with Polarizable Potential Models J. Phys. Chem. B 2010, 114, 14965-14971
43. Dang, L. X.; Chang, T. M. Molecular Mechanism of Gas Adsorption into Ionic Liquids: A Molecular Dynamics Study J. Phys. Chem. Lett. 2012, 3, 175-181
44. 2-Ionic Liquid Systems through Molecular Modeling World Acad. Sci., Eng. Technol. 2009, 57, 539-542
45. Bhargava, B. L.; Balasubramanian, S. Probing Anion-Carbon Dioxide Interactions in Room Temperature Ionic Liquids: Gas Phase Cluster Calculations Chem. Phys. Lett. 2007, 444, 242-246
46. 2 Dissolved in Two Ionic Liquids at High Pressures Chem. Commun. 2000, 2047-2048