Anisa, N. I. and Morad, N. A. and Iwai, Y. and Shah Ismail, M. H. (2016) Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol. Fluid Phase Equilibria, 407 . pp. 1-10. ISSN 0378-3812
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Official URL: http://dx.doi.org/10.1016/j.fluid.2015.06.018
Abstract
Molecular dynamics simulation was used to calculate the self-diffusion coefficients of ginger bioactive compounds (6-gingerol and 6-shogaol) in subcritical water with the presence of ethanol as an entrainer (0-10mol%) at temperatures from 373.15 to 453.15K. The all-atom optimised-potentials (OPLS/AA) were employed for the ginger bioactive compounds and ethanol. The extended simple point charge (SPC/E) model was adopted for water molecules. The self-diffusion coefficients increase from 1.00×10-9to 2.70×10-9m2/s with increasing temperature from 353.15 to 453.15K. The self-diffusion coefficients also increase from 1.71×10-9to 3.00×10-9m2/s with increasing percentage of ethanol from 0 to 10mol% at 413.15K. The radial distribution functions between the ginger bioactive compounds and subcritical water (solvent) illustrate a weak interaction between the ginger bioactive compounds and solvent. The interaction increases with addition of ethanol as entrainer.
Item Type: | Article |
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Subjects: | Q Science > QP Physiology |
Divisions: | Malaysia-Japan International Institute of Technology |
ID Code: | 70014 |
Deposited By: | Narimah Nawil |
Deposited On: | 01 Nov 2017 04:37 |
Last Modified: | 20 Nov 2017 08:52 |
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