Please use this identifier to cite or link to this item: https://doi.org/10.1021/jp411434g
Title: Systematic investigation of nitrile based ionic liquids for CO2 capture: A combination of molecular simulation and ab initio calculation
Authors: Gupta, K.M.
Jiang, J. 
Issue Date: 13-Feb-2014
Citation: Gupta, K.M., Jiang, J. (2014-02-13). Systematic investigation of nitrile based ionic liquids for CO2 capture: A combination of molecular simulation and ab initio calculation. Journal of Physical Chemistry C 118 (6) : 3110-3118. ScholarBank@NUS Repository. https://doi.org/10.1021/jp411434g
Abstract: Molecular simulation and ab initio calculation are performed to investigate CO2 capture in four nitrile (-CN) based ionic liquids (ILs), namely 1-n-butyl-3-methylimidazolium thiocyanate [BMIM][SCN], 1-n-butyl-3- methylimidazolium dicyanamide [BMIM][N(CN)2], 1-n-butyl-3- methylimidazolium tricyanomethane [BMIM][C(CN)3], and 1-n-butyl-3-methylimidazolium tetracyanoborate [BMIM][B(CN)4]. In neat ILs, the simulated densities match well with experimental data, and the cation-anion interaction becomes weaker with increasing number of -CN. In CO2/IL systems, CO2 molecules are preferentially located at the CO2/IL interface, which is consistent with the observed minimum in the potential of mean force. The solubility and diffusivity of CO2 in the four ILs increase as [BMIM][SCN] < [BMIM][N(CN) 2] < [BMIM][C(CN)3] < [BMIM][B(CN)4], thus increasing number of -CN is beneficial for CO2 capture. CO 2 solubility is identified to be governed by the binding energy of cation-anion, rather than the binding energy of CO2-anion. The computational study provides quantitative microscopic insight into the role of -CN in CO2 sorption and diffusion, and it suggests that [BMIM][B(CN)4] might be an interesting candidate for CO2 capture. © 2014 American Chemical Society.
Source Title: Journal of Physical Chemistry C
URI: http://scholarbank.nus.edu.sg/handle/10635/90296
ISSN: 19327447
DOI: 10.1021/jp411434g
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