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Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol

Anisa, Nor Ilia and Morad, Noor Azian and Iwai, Yoshio and Shah Ismail, Mohd. Halim (2015) Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol. Fluid Phase Equilibria, 407 . 1970-1.97E+12. ISSN 0376-7388

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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
Uncontrolled Keywords:entrainer, ethanol, extraction process, ginger bioactive compound, self-diffusion coefficient, subcritical water
Subjects:A General Works
ID Code:58593
Deposited By: Haliza Zainal
Deposited On:04 Dec 2016 12:07
Last Modified:26 Feb 2017 12:12

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