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Solvation free energies in [bmim]-based ionic liquids: anion effect toward solvation of amino acid side chain analogues


Citation

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

Abstract

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]−.


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Additional Metadata

Item Type: Article
Divisions: Faculty of Science
DOI Number: https://doi.org/10.1016/j.cplett.2014.08.073
Publisher: Elsevier
Keywords: Solvation free energies; Based ionic liquids; Anion effect; Amino acid side chain analogues
Depositing User: Nurul Ainie Mokhtar
Date Deposited: 06 Jan 2016 03:44
Last Modified: 06 Jan 2016 03:44
Altmetrics: http://www.altmetric.com/details.php?domain=psasir.upm.edu.my&doi=10.1016/j.cplett.2014.08.073
URI: http://psasir.upm.edu.my/id/eprint/35411
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