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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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Main Authors: Mohammad Latif, Muhammad Alif, Micaelo, Nuno M., Abdul Rahman, Mohd Basyaruddin
Format: Article
Published: Elsevier 2014
Online Access:http://psasir.upm.edu.my/id/eprint/35411/
http://www.sciencedirect.com/science/article/pii/S0009261414008562
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spelling my.upm.eprints.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
institution Universiti Putra Malaysia
building UPM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Putra Malaysia
content_source UPM Institutional Repository
url_provider http://psasir.upm.edu.my/
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]−.
format Article
author Mohammad Latif, Muhammad Alif
Micaelo, Nuno M.
Abdul Rahman, Mohd Basyaruddin
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
author_facet Mohammad Latif, Muhammad Alif
Micaelo, Nuno M.
Abdul Rahman, Mohd Basyaruddin
author_sort Mohammad Latif, Muhammad Alif
title 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_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_sort solvation free energies in [bmim]-based ionic liquids: anion effect toward solvation of amino acid side chain analogues
publisher Elsevier
publishDate 2014
url http://psasir.upm.edu.my/id/eprint/35411/
http://www.sciencedirect.com/science/article/pii/S0009261414008562
_version_ 1643831445825781760
score 13.211869

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