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Free Energy Calculation of CO2 in Cholinium-Based Amino Acid Ionic Liquids

Solvation free energy of CO2 in six cholinium based ionic liquids (ILs) was predicted by using Bennet Acceptance Ratio (BAR) method employed in molecular dynamics (MD) simulation. From solvation free energy, the degree removal of acid gases can be measured by gas solubility in liquids and quantified...

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Main Authors: Salehin, F.N., Jumbri, K., Ramli, A., Kassim, M.A., Taha, M.F.
Format: Conference or Workshop Item
Published: Springer Science and Business Media B.V. 2021
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123322785&doi=10.1007%2f978-981-16-4513-6_14&partnerID=40&md5=816b6a1394645ac79bf75b4162e82ae9
http://eprints.utp.edu.my/29252/
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spelling my.utp.eprints.292522022-03-25T01:15:31Z Free Energy Calculation of CO2 in Cholinium-Based Amino Acid Ionic Liquids Salehin, F.N. Jumbri, K. Ramli, A. Kassim, M.A. Taha, M.F. Solvation free energy of CO2 in six cholinium based ionic liquids (ILs) was predicted by using Bennet Acceptance Ratio (BAR) method employed in molecular dynamics (MD) simulation. From solvation free energy, the degree removal of acid gases can be measured by gas solubility in liquids and quantified by excess chemical potential (μex) and Henry�s law constant (kH). In this work, the predicted solvation free energies of CO2 in six ChlAA ILs showed the highest value of kH was 78.89 atm obtained by ChlSRI and the lowest value gained by ChlMEH was 45.35 atm. Radial distribution function (RDF) for specific atom of CO2 and pure ILs was evaluated to assess our understanding on the interaction between the gas and the ILs. There were several characteristics that affected the solubility of CO2 in these six cholinium-based ILs such as the type of amines, functional group, free volume of ILs, and length of alkyl chain of anions. © 2021, The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. Springer Science and Business Media B.V. 2021 Conference or Workshop Item NonPeerReviewed https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123322785&doi=10.1007%2f978-981-16-4513-6_14&partnerID=40&md5=816b6a1394645ac79bf75b4162e82ae9 Salehin, F.N. and Jumbri, K. and Ramli, A. and Kassim, M.A. and Taha, M.F. (2021) Free Energy Calculation of CO2 in Cholinium-Based Amino Acid Ionic Liquids. In: UNSPECIFIED. http://eprints.utp.edu.my/29252/
institution Universiti Teknologi Petronas
building UTP Resource Centre
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Petronas
content_source UTP Institutional Repository
url_provider http://eprints.utp.edu.my/
description Solvation free energy of CO2 in six cholinium based ionic liquids (ILs) was predicted by using Bennet Acceptance Ratio (BAR) method employed in molecular dynamics (MD) simulation. From solvation free energy, the degree removal of acid gases can be measured by gas solubility in liquids and quantified by excess chemical potential (μex) and Henry�s law constant (kH). In this work, the predicted solvation free energies of CO2 in six ChlAA ILs showed the highest value of kH was 78.89 atm obtained by ChlSRI and the lowest value gained by ChlMEH was 45.35 atm. Radial distribution function (RDF) for specific atom of CO2 and pure ILs was evaluated to assess our understanding on the interaction between the gas and the ILs. There were several characteristics that affected the solubility of CO2 in these six cholinium-based ILs such as the type of amines, functional group, free volume of ILs, and length of alkyl chain of anions. © 2021, The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd.
format Conference or Workshop Item
author Salehin, F.N.
Jumbri, K.
Ramli, A.
Kassim, M.A.
Taha, M.F.
spellingShingle Salehin, F.N.
Jumbri, K.
Ramli, A.
Kassim, M.A.
Taha, M.F.
Free Energy Calculation of CO2 in Cholinium-Based Amino Acid Ionic Liquids
author_facet Salehin, F.N.
Jumbri, K.
Ramli, A.
Kassim, M.A.
Taha, M.F.
author_sort Salehin, F.N.
title Free Energy Calculation of CO2 in Cholinium-Based Amino Acid Ionic Liquids
title_short Free Energy Calculation of CO2 in Cholinium-Based Amino Acid Ionic Liquids
title_full Free Energy Calculation of CO2 in Cholinium-Based Amino Acid Ionic Liquids
title_fullStr Free Energy Calculation of CO2 in Cholinium-Based Amino Acid Ionic Liquids
title_full_unstemmed Free Energy Calculation of CO2 in Cholinium-Based Amino Acid Ionic Liquids
title_sort free energy calculation of co2 in cholinium-based amino acid ionic liquids
publisher Springer Science and Business Media B.V.
publishDate 2021
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123322785&doi=10.1007%2f978-981-16-4513-6_14&partnerID=40&md5=816b6a1394645ac79bf75b4162e82ae9
http://eprints.utp.edu.my/29252/
_version_ 1738656939458428928
score 13.244414

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