Molecular dynamics simulations of a dicationic ionic liquid for CO2 capture

Feider, Nicole Onishi; Mahurin, Shannon Mark; Do-Thanh, Chi-Linh; Dai, Sheng; Jiang, De-en

doi:10.1016/j.molliq.2021.116163

Title: Molecular dynamics simulations of a dicationic ionic liquid for CO₂ capture

Journal Article · Tue Apr 20 00:00:00 EDT 2021 · Journal of Molecular Liquids

DOI:https://doi.org/10.1016/j.molliq.2021.116163· OSTI ID:1808179

Feider, Nicole Onishi ^[1];

^[2]; Do-Thanh, Chi-Linh ^[3];

^[4]; Jiang, De-en ^[1]

Univ. of California, Riverside, CA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

A dicationic ionic liquid ([DBU-PEG][Tf₂N]₂) was studied using classical molecular dynamics simulations to examine its structural and gas separation properties. The dication was designed in an attempt to improve CO₂ solubility by means of tuning the cation-anion interactions of the ionic liquid (IL). The computational model was compared to experimentally obtained density, viscosity, and powder X-ray diffraction spectra. The structure of the IL was further investigated with radial distribution functions and free volume analysis through cavity distributions. It was found that the shape and charge distribution of the dication enhances CO₂ interaction: the CO₂ molecule is hugged by the dication along the PEG linker and close to one of the cationic ends. Here, the geminal design of the dication allows for strong interaction with CO₂, showing promise as a means of carbon capture.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1808179

Alternate ID(s):: OSTI ID: 1823503

Journal Information:: Journal of Molecular Liquids, Vol. 335; ISSN 0167-7322

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Ionic liquids
Molecular dynamics
Carbon caption
Dications

Title: Molecular dynamics simulations of a dicationic ionic liquid for CO2 capture

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Title: Molecular dynamics simulations of a dicationic ionic liquid for CO₂ capture