Thermodynamic inhibition effects of ionic liquids on the formation of condensed carbon dioxide hydrate

Byeong Soo Shin; Eun Sung Kim; Sang Kyu Kwak; Jong Sung Lim; Ki Sub Kim; Jeong Won Kang

doi:10.1016/j.fluid.2014.09.019

Thermodynamic inhibition effects of ionic liquids on the formation of condensed carbon dioxide hydrate

Byeong Soo Shin, Eun Sung Kim, Sang Kyu Kwak, Jong Sung Lim, Ki Sub Kim, Jeong Won Kang

Department of Chemical and Biological Engineering

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

29 Citations (Scopus)

Abstract

Ionic liquids (ILs) have been proposed as potential inhibitors for preventing gas hydrate formation because their ion pairs effectively interrupt the hydrogen bonding between water molecules. ILs also have broad inhibitory capabilities depending on the specific cation and anion combinations. The final structural design of ILs for hydrate inhibition must be performed after an inhibition mechanism is suggested. In this study, the inhibitory thermodynamic effects of ILs were measured by the hydrate-aqueous liquid-liquid carbon dioxide (CO₂) equilibrium, and the experimental results were analyzed based on the hydration free energy of ILs calculated through molecular dynamics study. 1-Hydroxyethyl-1-methylpyrrolidinum chloride showed the best inhibitory performance of the suggested candidates. The anions mostly contributed to the thermodynamic inhibition, but the cations had a marginal impact on CO₂ hydrate inhibition. Through fundamental understanding of the inhibition mechanism by both experimental and computational approaches, it is highly possible to provide crucial information for effective ILs to be designed as the CO₂ hydrate inhibitor.

Original language	English
Pages (from-to)	270-278
Number of pages	9
Journal	Fluid Phase Equilibria
Volume	382
DOIs	https://doi.org/10.1016/j.fluid.2014.09.019
Publication status	Published - 2014 Nov 25

Bibliographical note

Funding Information:
This research was a part of a project entitled “Development of Technology for CO 2 Marine Geological Storage” funded by the Ministry of Oceans and Fisheries, Korea . This work was also supported by the Human Resources Development Program (No. 2013401020060 0) of the Korea Institute of Energy Technology Evaluation and Planning (KETEP) grant funded by the Korea government Ministry of Trade, Industry and Energy. K.-S. Kim acknowledges support by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology ( 2012R1A1A2041510 ).

Publisher Copyright:
© 2014 Elsevier B.V.

Keywords

CO
CO hydrate
Hydration free energy
Ionic liquid
Thermodynamic inhibition

ASJC Scopus subject areas

Chemical Engineering(all)
Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.fluid.2014.09.019

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title = "Thermodynamic inhibition effects of ionic liquids on the formation of condensed carbon dioxide hydrate",

abstract = "Ionic liquids (ILs) have been proposed as potential inhibitors for preventing gas hydrate formation because their ion pairs effectively interrupt the hydrogen bonding between water molecules. ILs also have broad inhibitory capabilities depending on the specific cation and anion combinations. The final structural design of ILs for hydrate inhibition must be performed after an inhibition mechanism is suggested. In this study, the inhibitory thermodynamic effects of ILs were measured by the hydrate-aqueous liquid-liquid carbon dioxide (CO2) equilibrium, and the experimental results were analyzed based on the hydration free energy of ILs calculated through molecular dynamics study. 1-Hydroxyethyl-1-methylpyrrolidinum chloride showed the best inhibitory performance of the suggested candidates. The anions mostly contributed to the thermodynamic inhibition, but the cations had a marginal impact on CO2 hydrate inhibition. Through fundamental understanding of the inhibition mechanism by both experimental and computational approaches, it is highly possible to provide crucial information for effective ILs to be designed as the CO2 hydrate inhibitor.",

keywords = "CO, CO hydrate, Hydration free energy, Ionic liquid, Thermodynamic inhibition",

author = "Shin, {Byeong Soo} and Kim, {Eun Sung} and Kwak, {Sang Kyu} and Lim, {Jong Sung} and Kim, {Ki Sub} and Kang, {Jeong Won}",

note = "Funding Information: This research was a part of a project entitled “Development of Technology for CO 2 Marine Geological Storage” funded by the Ministry of Oceans and Fisheries, Korea . This work was also supported by the Human Resources Development Program (No. 2013401020060 0) of the Korea Institute of Energy Technology Evaluation and Planning (KETEP) grant funded by the Korea government Ministry of Trade, Industry and Energy. K.-S. Kim acknowledges support by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology ( 2012R1A1A2041510 ). Publisher Copyright: {\textcopyright} 2014 Elsevier B.V.",

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AU - Shin, Byeong Soo

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AU - Lim, Jong Sung

AU - Kim, Ki Sub

AU - Kang, Jeong Won

N1 - Funding Information: This research was a part of a project entitled “Development of Technology for CO 2 Marine Geological Storage” funded by the Ministry of Oceans and Fisheries, Korea . This work was also supported by the Human Resources Development Program (No. 2013401020060 0) of the Korea Institute of Energy Technology Evaluation and Planning (KETEP) grant funded by the Korea government Ministry of Trade, Industry and Energy. K.-S. Kim acknowledges support by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology ( 2012R1A1A2041510 ). Publisher Copyright: © 2014 Elsevier B.V.

PY - 2014/11/25

Y1 - 2014/11/25

N2 - Ionic liquids (ILs) have been proposed as potential inhibitors for preventing gas hydrate formation because their ion pairs effectively interrupt the hydrogen bonding between water molecules. ILs also have broad inhibitory capabilities depending on the specific cation and anion combinations. The final structural design of ILs for hydrate inhibition must be performed after an inhibition mechanism is suggested. In this study, the inhibitory thermodynamic effects of ILs were measured by the hydrate-aqueous liquid-liquid carbon dioxide (CO2) equilibrium, and the experimental results were analyzed based on the hydration free energy of ILs calculated through molecular dynamics study. 1-Hydroxyethyl-1-methylpyrrolidinum chloride showed the best inhibitory performance of the suggested candidates. The anions mostly contributed to the thermodynamic inhibition, but the cations had a marginal impact on CO2 hydrate inhibition. Through fundamental understanding of the inhibition mechanism by both experimental and computational approaches, it is highly possible to provide crucial information for effective ILs to be designed as the CO2 hydrate inhibitor.

AB - Ionic liquids (ILs) have been proposed as potential inhibitors for preventing gas hydrate formation because their ion pairs effectively interrupt the hydrogen bonding between water molecules. ILs also have broad inhibitory capabilities depending on the specific cation and anion combinations. The final structural design of ILs for hydrate inhibition must be performed after an inhibition mechanism is suggested. In this study, the inhibitory thermodynamic effects of ILs were measured by the hydrate-aqueous liquid-liquid carbon dioxide (CO2) equilibrium, and the experimental results were analyzed based on the hydration free energy of ILs calculated through molecular dynamics study. 1-Hydroxyethyl-1-methylpyrrolidinum chloride showed the best inhibitory performance of the suggested candidates. The anions mostly contributed to the thermodynamic inhibition, but the cations had a marginal impact on CO2 hydrate inhibition. Through fundamental understanding of the inhibition mechanism by both experimental and computational approaches, it is highly possible to provide crucial information for effective ILs to be designed as the CO2 hydrate inhibitor.

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Thermodynamic inhibition effects of ionic liquids on the formation of condensed carbon dioxide hydrate

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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