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: | , , , , |
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| Format: | Conference or Workshop Item |
| Published: |
Springer Science and Business Media B.V.
2021
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| 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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| Institution: | Universiti Teknologi Petronas |