Understanding Gas Solubility of Pure Component and Binary Mixtures within Multivalent Ionic Liquids from Molecular Simulations
Abstract
Understanding the molecular-level solubility of CO2 and its mixtures is essential to the progress of gas treating technologies. Herein, we use grand canonical Monte Carlo simulations to study the single component gas absorption of SO2, N2, CH4, and H2, and binary mixtures of CO2/SO2, CO2/N2, CO2/CH4, and CO2/H2 of varying mole fractions within multivalent ionic liquids (ILs). Our results highlight the importance of the free volume effect and the anion effect when interpreting the absorption behavior of these mixtures, similar to the behavior of CO2 found in our previous study. The deviation of the gas solubility between the pure component absorption versus the binary absorption, as well as the solubility selectivity, highlight the importance of the relative affinity of gas species within a mixture to the different anions. Further, the absorption selectivity within a specific IL system can be predicted based on the relative gas affinity to the anion.
- Authors:
-
- Univ. of Alabama, Tuscaloosa, AL (United States)
- Publication Date:
- Research Org.:
- Univ. of Alabama, Tuscaloosa, AL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1830663
- Grant/Contract Number:
- SC0018181; CBET-1605411
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
- Additional Journal Information:
- Journal Volume: 125; Journal Issue: 29; Journal ID: ISSN 1520-6106
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; ILs; Gas Capture; CO2 Separation; Free Volume; Anion Effect
Citation Formats
Liu, Xiaoyang, Bara, Jason E., and Turner, C. Heath. Understanding Gas Solubility of Pure Component and Binary Mixtures within Multivalent Ionic Liquids from Molecular Simulations. United States: N. p., 2021.
Web. doi:10.1021/acs.jpcb.1c04212.
Liu, Xiaoyang, Bara, Jason E., & Turner, C. Heath. Understanding Gas Solubility of Pure Component and Binary Mixtures within Multivalent Ionic Liquids from Molecular Simulations. United States. https://doi.org/10.1021/acs.jpcb.1c04212
Liu, Xiaoyang, Bara, Jason E., and Turner, C. Heath. Wed .
"Understanding Gas Solubility of Pure Component and Binary Mixtures within Multivalent Ionic Liquids from Molecular Simulations". United States. https://doi.org/10.1021/acs.jpcb.1c04212. https://www.osti.gov/servlets/purl/1830663.
@article{osti_1830663,
title = {Understanding Gas Solubility of Pure Component and Binary Mixtures within Multivalent Ionic Liquids from Molecular Simulations},
author = {Liu, Xiaoyang and Bara, Jason E. and Turner, C. Heath},
abstractNote = {Understanding the molecular-level solubility of CO2 and its mixtures is essential to the progress of gas treating technologies. Herein, we use grand canonical Monte Carlo simulations to study the single component gas absorption of SO2, N2, CH4, and H2, and binary mixtures of CO2/SO2, CO2/N2, CO2/CH4, and CO2/H2 of varying mole fractions within multivalent ionic liquids (ILs). Our results highlight the importance of the free volume effect and the anion effect when interpreting the absorption behavior of these mixtures, similar to the behavior of CO2 found in our previous study. The deviation of the gas solubility between the pure component absorption versus the binary absorption, as well as the solubility selectivity, highlight the importance of the relative affinity of gas species within a mixture to the different anions. Further, the absorption selectivity within a specific IL system can be predicted based on the relative gas affinity to the anion.},
doi = {10.1021/acs.jpcb.1c04212},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 29,
volume = 125,
place = {United States},
year = {Wed Jul 14 00:00:00 EDT 2021},
month = {Wed Jul 14 00:00:00 EDT 2021}
}
Works referenced in this record:
Cassandra: An open source Monte Carlo package for molecular simulation
journal, April 2017
- Shah, Jindal K.; Marin-Rimoldi, Eliseo; Mullen, Ryan Gotchy
- Journal of Computational Chemistry, Vol. 38, Issue 19
Molecular analysis of selective gas adsorption within composites of ionic polyimides and ionic liquids as gas separation membranes
journal, January 2019
- Abedini, Asghar; Crabtree, Ellis; Bara, Jason E.
- Chemical Physics, Vol. 516
Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking
journal, January 2021
- Liu, Zeyu; Lu, Tian; Chen, Qinxue
- Carbon, Vol. 171
Enhancement of oxygen and methane solubility in 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide using carbon dioxide
journal, January 2005
- HertPresent address: Department of, Daniel G.; Anderson, Jessica L.; Aki, Sudhir N. V. K.
- Chemical Communications, Issue 20
Molecular Simulation and Regular Solution Theory Modeling of Pure and Mixed Gas Absorption in the Ionic Liquid 1- n -Hexyl-3-methylimidazolium Bis(Trifluoromethylsulfonyl)amide ([hmim][Tf 2 N])
journal, December 2008
- Shi, Wei; Maginn, Edward J.
- The Journal of Physical Chemistry B, Vol. 112, Issue 51
Molecular insight into the anion effect and free volume effect of CO 2 solubility in multivalent ionic liquids
journal, January 2020
- Liu, Xiaoyang; O’Harra, Kathryn E.; Bara, Jason E.
- Physical Chemistry Chemical Physics, Vol. 22, Issue 36
van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions
journal, October 2020
- Lu, Tian; Chen, Qinxue
- Journal of Molecular Modeling, Vol. 26, Issue 11
Multiwfn: A multifunctional wavefunction analyzer
journal, December 2011
- Lu, Tian; Chen, Feiwu
- Journal of Computational Chemistry, Vol. 33, Issue 5
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992
- Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
- Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes
journal, June 1999
- Chen, Bin; Siepmann, J. Ilja
- The Journal of Physical Chemistry B, Vol. 103, Issue 25
Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses
journal, April 2021
- Liu, Xiaoyang; O’Harra, Kathryn E.; Bara, Jason E.
- The Journal of Physical Chemistry B, Vol. 125, Issue 14
Molecular Simulation of Ionic Polyimides and Composites with Ionic Liquids as Gas-Separation Membranes
journal, August 2017
- Abedini, Asghar; Crabtree, Ellis; Bara, Jason E.
- Langmuir, Vol. 33, Issue 42
Separation of Carbon Dioxide and Sulfur Dioxide Gases Using Room-Temperature Ionic Liquid [hmim][Tf 2 N]
journal, August 2009
- Yokozeki, A.; Shiflett, Mark B.
- Energy & Fuels, Vol. 23, Issue 9
Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field
journal, June 2015
- Robertson, Michael J.; Tirado-Rives, Julian; Jorgensen, William L.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 7
Carbon Dioxide Capture in Metal–Organic Frameworks
journal, September 2011
- Sumida, Kenji; Rogow, David L.; Mason, Jarad A.
- Chemical Reviews, Vol. 112, Issue 2, p. 724-781
Solubility of the Precombustion Gases CO2,CH4, CO, H2, N2, and H2S in the Ionic Liquid [bmim][Tf2N] from Monte Carlo Simulations
journal, October 2014
- Ramdin, Mahinder; Balaji, Sayee Prasaad; Vicent-Luna, José Manuel
- The Journal of Physical Chemistry C, Vol. 118, Issue 41, p. 23599-23604
Modeling Amorphous Microporous Polymers for CO 2 Capture and Separations
journal, May 2018
- Kupgan, Grit; Abbott, Lauren J.; Hart, Kyle E.
- Chemical Reviews, Vol. 118, Issue 11
Broadening the Gas Separation Utility of Monolayer Nanoporous Graphene Membranes by an Ionic Liquid Gating
journal, October 2020
- Guo, Wei; Mahurin, Shannon M.; Unocic, Raymond R.
- Nano Letters, Vol. 20, Issue 11
Ionic-Liquid-Based CO 2 Capture Systems: Structure, Interaction and Process
journal, May 2017
- Zeng, Shaojuan; Zhang, Xiangping; Bai, Lu
- Chemical Reviews, Vol. 117, Issue 14
A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules
journal, October 2011
- Shah, Jindal K.; Maginn, Edward J.
- The Journal of Chemical Physics, Vol. 135, Issue 13
Highly Efficient, Reversible, and Selective Absorption of SO 2 in 1-Ethyl-3-methylimidazolium Chloride Plus Imidazole Deep Eutectic Solvents
journal, July 2020
- Li, Zi-Liang; Zhou, Lin-Sen; Wei, Yue-Han
- Industrial & Engineering Chemistry Research, Vol. 59, Issue 30
Solubility and diffusivity of CO2 in ionic polyimides with [C(CN)3]x[oAc]1−x anion composition
journal, March 2020
- Szala-Bilnik, Joanna; Crabtree, Ellis; Abedini, Asghar
- Computational Materials Science, Vol. 174
Desulfurization of Flue Gas: SO2 Absorption by an Ionic Liquid
journal, April 2004
- Wu, Weize; Han, Buxing; Gao, Haixiang
- Angewandte Chemie International Edition, Vol. 43, Issue 18, p. 2415-2417
State-of-the-Art of CO 2 Capture with Ionic Liquids
journal, June 2012
- Ramdin, Mahinder; de Loos, Theo W.; Vlugt, Thijs J. H.
- Industrial & Engineering Chemistry Research, Vol. 51, Issue 24
Metal–organic framework supported ionic liquid membranes for CO2 capture: anion effects
journal, January 2012
- Gupta, Krishna M.; Chen, Yifei; Hu, Zhongqiao
- Physical Chemistry Chemical Physics, Vol. 14, Issue 16
g_mmpbsa —A GROMACS Tool for High-Throughput MM-PBSA Calculations
journal, June 2014
- Kumari, Rashmi; Kumar, Rajendra; Lynn, Andrew
- Journal of Chemical Information and Modeling, Vol. 54, Issue 7
Covalent organic frameworks
journal, January 2012
- Feng, Xiao; Ding, Xuesong; Jiang, Donglin
- Chemical Society Reviews, Vol. 41, Issue 18
Molecular Transport Behavior of CO 2 in Ionic Polyimides and Ionic Liquid Composite Membrane Materials
journal, July 2019
- Szala-Bilnik, Joanna; Abedini, Asghar; Crabtree, Ellis
- The Journal of Physical Chemistry B, Vol. 123, Issue 34
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
journal, September 2015
- Abraham, Mark James; Murtola, Teemu; Schulz, Roland
- SoftwareX, Vol. 1-2
Gas Solubility in Ionic Liquids
journal, November 2013
- Lei, Zhigang; Dai, Chengna; Chen, Biaohua
- Chemical Reviews, Vol. 114, Issue 2
Solubility Behavior of CO 2 in Ionic Liquids Based on Ionic Polarity Index Analyses
journal, April 2021
- Liu, Xiaoyang; O’Harra, Kathryn E.; Bara, Jason E.
- The Journal of Physical Chemistry B, Vol. 125, Issue 14
Development of an Optimized Intermolecular Potential for Sulfur Dioxide
journal, May 2011
- Ketko, MaryBeth H.; Kamath, Ganesh; Potoff, Jeffrey J.
- The Journal of Physical Chemistry B, Vol. 115, Issue 17
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
journal, July 2001
- Potoff, Jeffrey J.; Siepmann, J. Ilja
- AIChE Journal, Vol. 47, Issue 7, p. 1676-1682
Separation of CO 2 and H 2 S Using Room-Temperature Ionic Liquid [bmim][MeSO 4 ]
journal, July 2010
- Shiflett, Mark B.; Niehaus, Anne Marie S.; Yokozeki, A.
- Journal of Chemical & Engineering Data, Vol. 55, Issue 11
Green processing using ionic liquids and CO2
journal, May 1999
- Blanchard, Lynnette A.; Hancu, Dan; Beckman, Eric J.
- Nature, Vol. 399, Issue 6731
Carbon capture with ionic liquids: overview and progress
journal, January 2012
- Zhang, Xiangping; Zhang, Xiaochun; Dong, Haifeng
- Energy & Environmental Science, Vol. 5, Issue 5
Molecular simulation of hydrogen adsorption in graphitic nanofibres
journal, January 2001
- Cracknell, Roger F.
- Physical Chemistry Chemical Physics, Vol. 3, Issue 11
Synthesis, Structure, and Carbon Dioxide Capture Properties of Zeolitic Imidazolate Frameworks
journal, January 2010
- Phan, Anh; Doonan, Christian J.; Uribe-Romo, Fernando J.
- Accounts of Chemical Research, Vol. 43, Issue 1, p. 58-67
Polymerized Ionic Liquid Sorbents for CO 2 Separation
journal, October 2010
- Samadi, Azadeh; Kemmerlin, Ruben K.; Husson, Scott M.
- Energy & Fuels, Vol. 24, Issue 10
VMD: Visual molecular dynamics
journal, February 1996
- Humphrey, William; Dalke, Andrew; Schulten, Klaus
- Journal of Molecular Graphics, Vol. 14, Issue 1