Molecular dynamics simulations of a dicationic ionic liquid for CO2 capture

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

doi:10.1016/j.molliq.2021.116163

Molecular dynamics simulations of a dicationic ionic liquid for CO₂ capture

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

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

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. The geminal design of the dication allows for strong interaction with CO₂, showing promise as a means of carbon capture.

Original language	English
Article number	116163
Journal	Journal of Molecular Liquids
Volume	335
DOIs	https://doi.org/10.1016/j.molliq.2021.116163
State	Published - Aug 1 2021

Funding

This work was sponsored by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division.

Keywords

Carbon caption
Dications
Ionic liquids
Molecular dynamics

Access to Document

10.1016/j.molliq.2021.116163

Cite this

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title = "Molecular dynamics simulations of a dicationic ionic liquid for CO2 capture",

abstract = "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. The geminal design of the dication allows for strong interaction with CO2, showing promise as a means of carbon capture.",

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author = "Feider, {Nicole Onishi} and Mahurin, {Shannon M.} and Do-Thanh, {Chi Linh} and Sheng Dai and Jiang, {De en}",

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T1 - Molecular dynamics simulations of a dicationic ionic liquid for CO2 capture

AU - Feider, Nicole Onishi

AU - Mahurin, Shannon M.

AU - Do-Thanh, Chi Linh

AU - Dai, Sheng

AU - Jiang, De en

PY - 2021/8/1

Y1 - 2021/8/1

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AB - 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. The geminal design of the dication allows for strong interaction with CO2, showing promise as a means of carbon capture.

KW - Carbon caption

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KW - Ionic liquids

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