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Title: 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:
ORCiD logo [1]; 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); 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}
}

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