Understanding Gas Absorption in Multivalent Ionic Liquids via Solute-Solvent Interaction Analyses
Abstract
Solute-solvent interactions are often evaluated to understand and explain gas solubilities. This information is regularly used to interpret gas solubility and separation within ionic liquids (ILs). Here, we use several different quantum chemical and previous molecular dynamics simulation results to show that strong solute-solvent interactions neither lead to high solubility nor to high selectivity, with respect to other solutes. Instead, the solute-solvent interaction strength with different isolated IL ions is affected by the electrostatic extremes. Also, the solute-solvent interaction with different IL molecules is strongly correlated to the molecular volumes or polarizabilities (within a series of same-anion based ILs).
- 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)
- OSTI Identifier:
- 1830673
- Alternate Identifier(s):
- OSTI ID: 1832646
- Grant/Contract Number:
- SC0018181
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemical Physics Letters
- Additional Journal Information:
- Journal Volume: 786; Journal ID: ISSN 0009-2614
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Ionic liquids; gas capture; interaction; solubility; affinity
Citation Formats
Liu, Xiaoyang, and Heath Turner, C. Understanding Gas Absorption in Multivalent Ionic Liquids via Solute-Solvent Interaction Analyses. United States: N. p., 2021.
Web. doi:10.1016/j.cplett.2021.139204.
Liu, Xiaoyang, & Heath Turner, C. Understanding Gas Absorption in Multivalent Ionic Liquids via Solute-Solvent Interaction Analyses. United States. https://doi.org/10.1016/j.cplett.2021.139204
Liu, Xiaoyang, and Heath Turner, C. Wed .
"Understanding Gas Absorption in Multivalent Ionic Liquids via Solute-Solvent Interaction Analyses". United States. https://doi.org/10.1016/j.cplett.2021.139204. https://www.osti.gov/servlets/purl/1830673.
@article{osti_1830673,
title = {Understanding Gas Absorption in Multivalent Ionic Liquids via Solute-Solvent Interaction Analyses},
author = {Liu, Xiaoyang and Heath Turner, C.},
abstractNote = {Solute-solvent interactions are often evaluated to understand and explain gas solubilities. This information is regularly used to interpret gas solubility and separation within ionic liquids (ILs). Here, we use several different quantum chemical and previous molecular dynamics simulation results to show that strong solute-solvent interactions neither lead to high solubility nor to high selectivity, with respect to other solutes. Instead, the solute-solvent interaction strength with different isolated IL ions is affected by the electrostatic extremes. Also, the solute-solvent interaction with different IL molecules is strongly correlated to the molecular volumes or polarizabilities (within a series of same-anion based ILs).},
doi = {10.1016/j.cplett.2021.139204},
journal = {Chemical Physics Letters},
number = ,
volume = 786,
place = {United States},
year = {2021},
month = {11}
}
Works referenced in this record:
Breakdown of the Single-Exchange Approximation in Third-Order Symmetry-Adapted Perturbation Theory
journal, December 2011
- Lao, Ka Un; Herbert, John M.
- The Journal of Physical Chemistry A, Vol. 116, Issue 11
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
journal, January 2019
- Bannwarth, Christoph; Ehlert, Sebastian; Grimme, Stefan
- Journal of Chemical Theory and Computation, Vol. 15, Issue 3
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
journal, June 2017
- Parrish, Robert M.; Burns, Lori A.; Smith, Daniel G. A.
- Journal of Chemical Theory and Computation, Vol. 13, Issue 7
Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm
journal, September 2012
- Lu, Tian; Chen, Feiwu
- Journal of Molecular Graphics and Modelling, Vol. 38
Low viscosity superbase protic ionic liquids for the highly efficient simultaneous removal of H2S and CO2 from CH4
journal, May 2021
- Xiong, Wenjie; Shi, Mingzhen; Peng, Lingling
- Separation and Purification Technology, Vol. 263
Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms
journal, April 2014
- Lu, Tian; Manzetti, Sergio
- Structural Chemistry, Vol. 25, Issue 5
Highly selective absorption separation of H 2 S and CO 2 from CH 4 by novel azole‐based protic ionic liquids
journal, February 2020
- Zhang, Xiaomin; Xiong, Wenjie; Peng, Lingling
- AIChE Journal, Vol. 66, Issue 6
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
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
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
B97-3c: A revised low-cost variant of the B97-D density functional method
journal, February 2018
- Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas
- The Journal of Chemical Physics, Vol. 148, Issue 6
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
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements ( Z = 1–86)
journal, April 2017
- Grimme, Stefan; Bannwarth, Christoph; Shushkov, Philip
- Journal of Chemical Theory and Computation, Vol. 13, Issue 5
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
Physical Absorption Of CO 2 in Protic and Aprotic Ionic Liquids: An Interaction Perspective
journal, August 2015
- Izgorodina, Ekaterina I.; Hodgson, Jennifer L.; Weis, Derick C.
- The Journal of Physical Chemistry B, Vol. 119, Issue 35
What Determines CO 2 Solubility in Ionic Liquids? A Molecular Simulation Study
journal, July 2015
- Klähn, Marco; Seduraman, Abirami
- The Journal of Physical Chemistry B, Vol. 119, Issue 31
Polarizability and volume
journal, March 1993
- Brinck, Tore; Murray, Jane S.; Politzer, Peter
- The Journal of Chemical Physics, Vol. 98, Issue 5
Understanding the High Solubility of CO 2 in an Ionic Liquid with the Tetracyanoborate Anion
journal, August 2011
- Babarao, Ravichandar; Dai, Sheng; Jiang, De-en
- The Journal of Physical Chemistry B, Vol. 115, Issue 32
Gas Solubility in Ionic Liquids
journal, November 2013
- Lei, Zhigang; Dai, Chengna; Chen, Biaohua
- Chemical Reviews, Vol. 114, Issue 2
Automated exploration of the low-energy chemical space with fast quantum chemical methods
journal, January 2020
- Pracht, Philipp; Bohle, Fabian; Grimme, Stefan
- Physical Chemistry Chemical Physics, Vol. 22, Issue 14
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
A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 2
Computational study of the electrostatic potential and charges of multivalent ionic liquid molecules
journal, October 2021
- Liu, Xiaoyang; Turner, C. Heath
- Journal of Molecular Liquids, Vol. 340
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
journal, January 2017
- Lefebvre, Corentin; Rubez, Gaëtan; Khartabil, Hassan
- Physical Chemistry Chemical Physics, Vol. 19, Issue 27
Carbon capture with ionic liquids: overview and progress
journal, January 2012
- Zhang, Xiangping; Zhang, Xiaochun; Dong, Haifeng
- Energy & Environmental Science, Vol. 5, Issue 5
Understanding Gas Solubility of Pure Component and Binary Mixtures within Multivalent Ionic Liquids from Molecular Simulations
journal, July 2021
- Liu, Xiaoyang; Bara, Jason E.; Turner, C. Heath
- The Journal of Physical Chemistry B, Vol. 125, Issue 29
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970
- Boys, S.F.; Bernardi, F.
- Molecular Physics, Vol. 19, Issue 4, p. 553-566
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
VMD: Visual molecular dynamics
journal, February 1996
- Humphrey, William; Dalke, Andrew; Schulten, Klaus
- Journal of Molecular Graphics, Vol. 14, Issue 1