Understanding Gas Solubility of Pure Component and Binary Mixtures within Multivalent Ionic Liquids from Molecular Simulations

Liu, Xiaoyang; Bara, Jason E.; Turner, C. Heath

doi:10.1021/acs.jpcb.1c04212

Title: Understanding Gas Solubility of Pure Component and Binary Mixtures within Multivalent Ionic Liquids from Molecular Simulations

Journal Article · Wed Jul 14 00:00:00 EDT 2021 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.1c04212· OSTI ID:1830663

^[1];

^[1]

Univ. of Alabama, Tuscaloosa, AL (United States)

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.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Alabama, Tuscaloosa, AL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0018181; CBET-1605411

OSTI ID:: 1830663

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 125, Issue 29; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (40)

Cassandra: An open source Monte Carlo package for molecular simulation Shah, Jindal K.; Marin-Rimoldi, Eliseo; Mullen, Ryan Gotchy Journal of Computational Chemistry, Vol. 38, Issue 19 https://doi.org/10.1002/jcc.24807	journal	April 2017
Molecular analysis of selective gas adsorption within composites of ionic polyimides and ionic liquids as gas separation membranes Abedini, Asghar; Crabtree, Ellis; Bara, Jason E. Chemical Physics, Vol. 516 https://doi.org/10.1016/j.chemphys.2018.08.039	journal	January 2019
Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking Liu, Zeyu; Lu, Tian; Chen, Qinxue Carbon, Vol. 171 https://doi.org/10.1016/j.carbon.2020.09.048	journal	January 2021
Enhancement of oxygen and methane solubility in 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide using carbon dioxide HertPresent address: Department of, Daniel G.; Anderson, Jessica L.; Aki, Sudhir N. V. K. Chemical Communications, Issue 20 https://doi.org/10.1039/b419157a	journal	January 2005
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]) Shi, Wei; Maginn, Edward J. The Journal of Physical Chemistry B, Vol. 112, Issue 51 https://doi.org/10.1021/jp8075782	journal	December 2008
Molecular insight into the anion effect and free volume effect of CO ₂ solubility in multivalent ionic liquids Liu, Xiaoyang; O’Harra, Kathryn E.; Bara, Jason E. Physical Chemistry Chemical Physics, Vol. 22, Issue 36 https://doi.org/10.1039/d0cp03424j	journal	January 2020
van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions Lu, Tian; Chen, Qinxue Journal of Molecular Modeling, Vol. 26, Issue 11 https://doi.org/10.1007/s00894-020-04577-0	journal	October 2020
Multiwfn: A multifunctional wavefunction analyzer Lu, Tian; Chen, Feiwu Journal of Computational Chemistry, Vol. 33, Issue 5 https://doi.org/10.1002/jcc.22885	journal	December 2011
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Rappe, A. K.; Casewit, C. J.; Colwell, K. S. Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035 https://doi.org/10.1021/ja00051a040	journal	December 1992
Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes Chen, Bin; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 103, Issue 25 https://doi.org/10.1021/jp990822m	journal	June 1999
Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses Liu, Xiaoyang; O’Harra, Kathryn E.; Bara, Jason E. The Journal of Physical Chemistry B, Vol. 125, Issue 14 https://doi.org/10.1021/acs.jpcb.0c10259	journal	April 2021
Molecular Simulation of Ionic Polyimides and Composites with Ionic Liquids as Gas-Separation Membranes Abedini, Asghar; Crabtree, Ellis; Bara, Jason E. Langmuir, Vol. 33, Issue 42 https://doi.org/10.1021/acs.langmuir.7b01977	journal	August 2017
Separation of Carbon Dioxide and Sulfur Dioxide Gases Using Room-Temperature Ionic Liquid [hmim][Tf ₂ N] Yokozeki, A.; Shiflett, Mark B. Energy & Fuels, Vol. 23, Issue 9 https://doi.org/10.1021/ef900649c	journal	August 2009
Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field Robertson, Michael J.; Tirado-Rives, Julian; Jorgensen, William L. Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00356	journal	June 2015
Carbon Dioxide Capture in Metal–Organic Frameworks Sumida, Kenji; Rogow, David L.; Mason, Jarad A. Chemical Reviews, Vol. 112, Issue 2, p. 724-781 https://doi.org/10.1021/cr2003272	journal	September 2011
Solubility of the Precombustion Gases CO₂,CH₄, CO, H₂, N₂, and H₂S in the Ionic Liquid [bmim][Tf₂N] from Monte Carlo Simulations Ramdin, Mahinder; Balaji, Sayee Prasaad; Vicent-Luna, José Manuel The Journal of Physical Chemistry C, Vol. 118, Issue 41, p. 23599-23604 https://doi.org/10.1021/jp5080434	journal	October 2014
Modeling Amorphous Microporous Polymers for CO ₂ Capture and Separations Kupgan, Grit; Abbott, Lauren J.; Hart, Kyle E. Chemical Reviews, Vol. 118, Issue 11 https://doi.org/10.1021/acs.chemrev.7b00691	journal	May 2018
Broadening the Gas Separation Utility of Monolayer Nanoporous Graphene Membranes by an Ionic Liquid Gating Guo, Wei; Mahurin, Shannon M.; Unocic, Raymond R. Nano Letters, Vol. 20, Issue 11 https://doi.org/10.1021/acs.nanolett.0c02860	journal	October 2020
Ionic-Liquid-Based CO ₂ Capture Systems: Structure, Interaction and Process Zeng, Shaojuan; Zhang, Xiangping; Bai, Lu Chemical Reviews, Vol. 117, Issue 14 https://doi.org/10.1021/acs.chemrev.7b00072	journal	May 2017
A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules Shah, Jindal K.; Maginn, Edward J. The Journal of Chemical Physics, Vol. 135, Issue 13 https://doi.org/10.1063/1.3644939	journal	October 2011
Highly Efficient, Reversible, and Selective Absorption of SO ₂ in 1-Ethyl-3-methylimidazolium Chloride Plus Imidazole Deep Eutectic Solvents Li, Zi-Liang; Zhou, Lin-Sen; Wei, Yue-Han Industrial & Engineering Chemistry Research, Vol. 59, Issue 30 https://doi.org/10.1021/acs.iecr.0c01451	journal	July 2020
Solubility and diffusivity of CO2 in ionic polyimides with [C(CN)3]x[oAc]1−x anion composition Szala-Bilnik, Joanna; Crabtree, Ellis; Abedini, Asghar Computational Materials Science, Vol. 174 https://doi.org/10.1016/j.commatsci.2019.109468	journal	March 2020
Desulfurization of Flue Gas: SO₂ Absorption by an Ionic Liquid Wu, Weize; Han, Buxing; Gao, Haixiang Angewandte Chemie International Edition, Vol. 43, Issue 18, p. 2415-2417 https://doi.org/10.1002/anie.200353437	journal	April 2004
State-of-the-Art of CO ₂ Capture with Ionic Liquids Ramdin, Mahinder; de Loos, Theo W.; Vlugt, Thijs J. H. Industrial & Engineering Chemistry Research, Vol. 51, Issue 24 https://doi.org/10.1021/ie3003705	journal	June 2012
Metal–organic framework supported ionic liquid membranes for CO2 capture: anion effects Gupta, Krishna M.; Chen, Yifei; Hu, Zhongqiao Physical Chemistry Chemical Physics, Vol. 14, Issue 16 https://doi.org/10.1039/c2cp23972h	journal	January 2012
g_mmpbsa —A GROMACS Tool for High-Throughput MM-PBSA Calculations Kumari, Rashmi; Kumar, Rajendra; Lynn, Andrew Journal of Chemical Information and Modeling, Vol. 54, Issue 7 https://doi.org/10.1021/ci500020m	journal	June 2014
Covalent organic frameworks Feng, Xiao; Ding, Xuesong; Jiang, Donglin Chemical Society Reviews, Vol. 41, Issue 18 https://doi.org/10.1039/c2cs35157a	journal	January 2012
Molecular Transport Behavior of CO ₂ in Ionic Polyimides and Ionic Liquid Composite Membrane Materials Szala-Bilnik, Joanna; Abedini, Asghar; Crabtree, Ellis The Journal of Physical Chemistry B, Vol. 123, Issue 34 https://doi.org/10.1021/acs.jpcb.9b05555	journal	July 2019
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers Abraham, Mark James; Murtola, Teemu; Schulz, Roland SoftwareX, Vol. 1-2 https://doi.org/10.1016/j.softx.2015.06.001	journal	September 2015
Gas Solubility in Ionic Liquids Lei, Zhigang; Dai, Chengna; Chen, Biaohua Chemical Reviews, Vol. 114, Issue 2 https://doi.org/10.1021/cr300497a	journal	November 2013
Solubility Behavior of CO ₂ in Ionic Liquids Based on Ionic Polarity Index Analyses Liu, Xiaoyang; O’Harra, Kathryn E.; Bara, Jason E. The Journal of Physical Chemistry B, Vol. 125, Issue 14 https://doi.org/10.1021/acs.jpcb.1c01508	journal	April 2021
Development of an Optimized Intermolecular Potential for Sulfur Dioxide Ketko, MaryBeth H.; Kamath, Ganesh; Potoff, Jeffrey J. The Journal of Physical Chemistry B, Vol. 115, Issue 17 https://doi.org/10.1021/jp2010524	journal	May 2011
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen Potoff, Jeffrey J.; Siepmann, J. Ilja AIChE Journal, Vol. 47, Issue 7, p. 1676-1682 https://doi.org/10.1002/aic.690470719	journal	July 2001
Separation of CO ₂ and H ₂ S Using Room-Temperature Ionic Liquid [bmim][MeSO ₄ ] Shiflett, Mark B.; Niehaus, Anne Marie S.; Yokozeki, A. Journal of Chemical & Engineering Data, Vol. 55, Issue 11 https://doi.org/10.1021/je1004005	journal	July 2010
Green processing using ionic liquids and CO2 Blanchard, Lynnette A.; Hancu, Dan; Beckman, Eric J. Nature, Vol. 399, Issue 6731 https://doi.org/10.1038/19887	journal	May 1999
Carbon capture with ionic liquids: overview and progress Zhang, Xiangping; Zhang, Xiaochun; Dong, Haifeng Energy & Environmental Science, Vol. 5, Issue 5 https://doi.org/10.1039/c2ee21152a	journal	January 2012
Molecular simulation of hydrogen adsorption in graphitic nanofibres Cracknell, Roger F. Physical Chemistry Chemical Physics, Vol. 3, Issue 11 https://doi.org/10.1039/b100144m	journal	January 2001
Synthesis, Structure, and Carbon Dioxide Capture Properties of Zeolitic Imidazolate Frameworks Phan, Anh; Doonan, Christian J.; Uribe-Romo, Fernando J. Accounts of Chemical Research, Vol. 43, Issue 1, p. 58-67 https://doi.org/10.1021/ar900116g	journal	January 2010
Polymerized Ionic Liquid Sorbents for CO ₂ Separation Samadi, Azadeh; Kemmerlin, Ruben K.; Husson, Scott M. Energy & Fuels, Vol. 24, Issue 10 https://doi.org/10.1021/ef101027s	journal	October 2010
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996

Similar Records

Molecular insight into the anion effect and free volume effect of CO₂ solubility in multivalent ionic liquids

Journal Article · Tue Sep 01 00:00:00 EDT 2020 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1830663

Liu, Xiaoyang; O’Harra, Kathryn E.; Bara, Jason E.; +1 more

Design and Gas Separation Performance of Imidazolium Poly(ILs) Containing Multivalent Imidazolium Fillers and Crosslinking Agents

Journal Article · Sat Apr 24 00:00:00 EDT 2021 · Polymers · OSTI ID:1830663

O’Harra, Kathryn E.; DeVriese, Emily M.; Turflinger, Erika M.; +2 more

Quantifying the anion effect of gas solubility within ionic liquids using the solvation affinity index

Journal Article · Sat Jul 02 00:00:00 EDT 2022 · Chemical Engineering Science · OSTI ID:1830663

Liu, Xiaoyang; Turner, C. Heath

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ILs
Gas Capture
CO2 Separation
Free Volume
Anion Effect

Title: Understanding Gas Solubility of Pure Component and Binary Mixtures within Multivalent Ionic Liquids from Molecular Simulations

Citation Formats

References (40)

Similar Records

Related Subjects