Solvation free energies in [bmim]-based ionic liquids: anion effect toward solvation of amino acid side chain analogues
Stochastic molecular dynamics simulations were performed to investigate the solvation free energy of 15 neutral amino acid side chain analogues in aqueous and five, 1-butyl-3-methylimidazolium ([BMIM])-based ionic liquids. The results in aqueous were found highly correlated with previous experimenta...
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| Format: | Article |
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Elsevier
2014
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| Online Access: | http://psasir.upm.edu.my/id/eprint/35411/ |
| _version_ | 1848848047305392128 |
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| author | Mohammad Latif, Muhammad Alif Micaelo, Nuno M. Abdul Rahman, Mohd Basyaruddin |
| author_facet | Mohammad Latif, Muhammad Alif Micaelo, Nuno M. Abdul Rahman, Mohd Basyaruddin |
| author_sort | Mohammad Latif, Muhammad Alif |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | Stochastic molecular dynamics simulations were performed to investigate the solvation free energy of 15 neutral amino acid side chain analogues in aqueous and five, 1-butyl-3-methylimidazolium ([BMIM])-based ionic liquids. The results in aqueous were found highly correlated with previous experimental and simulation data. Meanwhile, [BMIM]-based RTILs showed better solvation thermodynamics than water to an extent that they were capable of solvating molecules immiscible in water. Non-polar analogues showed stronger solvation in hydrophobic RTIL anions such as [PF6]− and [Tf2N]− while polar analogues showed stronger solvation in the more hydrophilic RTIL anions such as [Cl]−, [TfO]− and [BF4]−. |
| first_indexed | 2025-11-15T09:28:17Z |
| format | Article |
| id | upm-35411 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-15T09:28:17Z |
| publishDate | 2014 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-354112016-01-06T03:44:09Z http://psasir.upm.edu.my/id/eprint/35411/ Solvation free energies in [bmim]-based ionic liquids: anion effect toward solvation of amino acid side chain analogues Mohammad Latif, Muhammad Alif Micaelo, Nuno M. Abdul Rahman, Mohd Basyaruddin Stochastic molecular dynamics simulations were performed to investigate the solvation free energy of 15 neutral amino acid side chain analogues in aqueous and five, 1-butyl-3-methylimidazolium ([BMIM])-based ionic liquids. The results in aqueous were found highly correlated with previous experimental and simulation data. Meanwhile, [BMIM]-based RTILs showed better solvation thermodynamics than water to an extent that they were capable of solvating molecules immiscible in water. Non-polar analogues showed stronger solvation in hydrophobic RTIL anions such as [PF6]− and [Tf2N]− while polar analogues showed stronger solvation in the more hydrophilic RTIL anions such as [Cl]−, [TfO]− and [BF4]−. Elsevier 2014-11-05 Article PeerReviewed Mohammad Latif, Muhammad Alif and Micaelo, Nuno M. and Abdul Rahman, Mohd Basyaruddin (2014) Solvation free energies in [bmim]-based ionic liquids: anion effect toward solvation of amino acid side chain analogues. Chemical Physics Letters, 615. pp. 69-74. ISSN 0009-2614; ESSN: 1873-4448 http://www.sciencedirect.com/science/article/pii/S0009261414008562 10.1016/j.cplett.2014.08.073 |
| spellingShingle | Mohammad Latif, Muhammad Alif Micaelo, Nuno M. Abdul Rahman, Mohd Basyaruddin Solvation free energies in [bmim]-based ionic liquids: anion effect toward solvation of amino acid side chain analogues |
| title | Solvation free energies in [bmim]-based ionic liquids: anion effect toward solvation of amino acid side chain analogues |
| title_full | Solvation free energies in [bmim]-based ionic liquids: anion effect toward solvation of amino acid side chain analogues |
| title_fullStr | Solvation free energies in [bmim]-based ionic liquids: anion effect toward solvation of amino acid side chain analogues |
| title_full_unstemmed | Solvation free energies in [bmim]-based ionic liquids: anion effect toward solvation of amino acid side chain analogues |
| title_short | Solvation free energies in [bmim]-based ionic liquids: anion effect toward solvation of amino acid side chain analogues |
| title_sort | solvation free energies in [bmim]-based ionic liquids: anion effect toward solvation of amino acid side chain analogues |
| url | http://psasir.upm.edu.my/id/eprint/35411/ http://psasir.upm.edu.my/id/eprint/35411/ http://psasir.upm.edu.my/id/eprint/35411/ |