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Title: 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:
ORCiD logo [1]; ORCiD logo [1]
  1. 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}
}

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