In silico solvation free energy and thermodynamics properties of H2S in cholinium-based amino acid ionic liquids
Solvation free energy ofH2S infive cholinium-based amino acid ILswas computed using Bennet Acceptance Ratio (BAR)method undermolecular dynamics (MD) simulation. Fromthe predicted free energy, degree of removal of acid gases in liquids system can be measured and quantified by looking at excess chem...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier BV
2019
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| Online Access: | http://psasir.upm.edu.my/id/eprint/80213/ http://psasir.upm.edu.my/id/eprint/80213/1/In%20silico%20solvation%20free%20energy%20and%20thermodynamics%20properties%20of%20H2S%20in%20cholinium-based%20amino%20acid%20ionic%20liquids.pdf |
| _version_ | 1848858859113807872 |
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| author | Mohd Salehin, Fitri Norizatie Jumbri, Khairulazhar Ramli, Anita Daud, Shaari Abdul Rahman, Mohd Basyaruddin |
| author_facet | Mohd Salehin, Fitri Norizatie Jumbri, Khairulazhar Ramli, Anita Daud, Shaari Abdul Rahman, Mohd Basyaruddin |
| author_sort | Mohd Salehin, Fitri Norizatie |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | Solvation free energy ofH2S infive cholinium-based amino acid ILswas computed using Bennet Acceptance Ratio
(BAR)method undermolecular dynamics (MD) simulation. Fromthe predicted free energy, degree of removal of
acid gases in liquids system can be measured and quantified by looking at excess chemical potential (μex) and Henry's law constant (kH). In order to obtain accurate value of predicted free energy, the optimised potential for liquid simulation (OPLS) force field used was validated against experimental density. The predicted density of five cholinium-based amino acid ILs showed a great agreement with the experimental results showing percentage error of b3.0%. The lowest value of Henry's law constant (kH) of H2S was obtained by cholinium phenylalanate [Chl][PHY] (11.20 atm) while the highest value was 44.12 atm gained by cholinium serinate
[Chl][SRI]. To support our understanding, the radial distribution function (RDF) of pure ILs and RDF for a specific
atom of H2S in these ILs was evaluated. As observed, there were other factors that can affect the solubility of H2S
in these ILs such as the length of alkyl chain of anion, interaction energy between cation and anion aswell as the
hydrogen bonding interaction between polar sites of ILs with H2S molecules. Significantly, the longer hydrocarbon
chain of anion, the weaker the interaction energy between the two ionic species. This in turn increases the free volume between the two ions and consequently promotes an excellent solubility of H2S in ILs. Furthermore, strong hydrogen bond interaction between the H2S and ILsmolecules also contributes to high solubility of H2S in
this ionic environment. |
| first_indexed | 2025-11-15T12:20:08Z |
| format | Article |
| id | upm-80213 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T12:20:08Z |
| publishDate | 2019 |
| publisher | Elsevier BV |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-802132020-10-02T02:12:42Z http://psasir.upm.edu.my/id/eprint/80213/ In silico solvation free energy and thermodynamics properties of H2S in cholinium-based amino acid ionic liquids Mohd Salehin, Fitri Norizatie Jumbri, Khairulazhar Ramli, Anita Daud, Shaari Abdul Rahman, Mohd Basyaruddin Solvation free energy ofH2S infive cholinium-based amino acid ILswas computed using Bennet Acceptance Ratio (BAR)method undermolecular dynamics (MD) simulation. Fromthe predicted free energy, degree of removal of acid gases in liquids system can be measured and quantified by looking at excess chemical potential (μex) and Henry's law constant (kH). In order to obtain accurate value of predicted free energy, the optimised potential for liquid simulation (OPLS) force field used was validated against experimental density. The predicted density of five cholinium-based amino acid ILs showed a great agreement with the experimental results showing percentage error of b3.0%. The lowest value of Henry's law constant (kH) of H2S was obtained by cholinium phenylalanate [Chl][PHY] (11.20 atm) while the highest value was 44.12 atm gained by cholinium serinate [Chl][SRI]. To support our understanding, the radial distribution function (RDF) of pure ILs and RDF for a specific atom of H2S in these ILs was evaluated. As observed, there were other factors that can affect the solubility of H2S in these ILs such as the length of alkyl chain of anion, interaction energy between cation and anion aswell as the hydrogen bonding interaction between polar sites of ILs with H2S molecules. Significantly, the longer hydrocarbon chain of anion, the weaker the interaction energy between the two ionic species. This in turn increases the free volume between the two ions and consequently promotes an excellent solubility of H2S in ILs. Furthermore, strong hydrogen bond interaction between the H2S and ILsmolecules also contributes to high solubility of H2S in this ionic environment. Elsevier BV 2019 Article PeerReviewed text en http://psasir.upm.edu.my/id/eprint/80213/1/In%20silico%20solvation%20free%20energy%20and%20thermodynamics%20properties%20of%20H2S%20in%20cholinium-based%20amino%20acid%20ionic%20liquids.pdf Mohd Salehin, Fitri Norizatie and Jumbri, Khairulazhar and Ramli, Anita and Daud, Shaari and Abdul Rahman, Mohd Basyaruddin (2019) In silico solvation free energy and thermodynamics properties of H2S in cholinium-based amino acid ionic liquids. Journal of Molecular Liquids, 294. art. no. 111641. pp. 1-11. ISSN 0167-7322; ESSN: 1873-3166 https://www.sciencedirect.com/science/article/pii/S0167732219326340 10.1016/j.molliq.2019.111641 |
| spellingShingle | Mohd Salehin, Fitri Norizatie Jumbri, Khairulazhar Ramli, Anita Daud, Shaari Abdul Rahman, Mohd Basyaruddin In silico solvation free energy and thermodynamics properties of H2S in cholinium-based amino acid ionic liquids |
| title | In silico solvation free energy and thermodynamics properties of H2S in cholinium-based amino acid ionic liquids |
| title_full | In silico solvation free energy and thermodynamics properties of H2S in cholinium-based amino acid ionic liquids |
| title_fullStr | In silico solvation free energy and thermodynamics properties of H2S in cholinium-based amino acid ionic liquids |
| title_full_unstemmed | In silico solvation free energy and thermodynamics properties of H2S in cholinium-based amino acid ionic liquids |
| title_short | In silico solvation free energy and thermodynamics properties of H2S in cholinium-based amino acid ionic liquids |
| title_sort | in silico solvation free energy and thermodynamics properties of h2s in cholinium-based amino acid ionic liquids |
| url | http://psasir.upm.edu.my/id/eprint/80213/ http://psasir.upm.edu.my/id/eprint/80213/ http://psasir.upm.edu.my/id/eprint/80213/ http://psasir.upm.edu.my/id/eprint/80213/1/In%20silico%20solvation%20free%20energy%20and%20thermodynamics%20properties%20of%20H2S%20in%20cholinium-based%20amino%20acid%20ionic%20liquids.pdf |