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

Nor Ilia Anisa, Noor Azian Morad, Yoshio Iwai, Mohd Halim Shah Ismail

Research output: Contribution to journalArticle

3 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)197.e1-197.e10
JournalFluid Phase Equilibria
Volume407
DOIs
Publication statusPublished - Mar 13 2016

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activity (biology)
Molecular dynamics
Ethanol
ethyl alcohol
diffusion coefficient
molecular dynamics
Water
Computer simulation
water
simulation
radial distribution
Distribution functions
distribution functions
Atoms
Temperature
Molecules
temperature
atoms
molecules
interactions

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol. / Anisa, Nor Ilia; Morad, Noor Azian; Iwai, Yoshio; Shah Ismail, Mohd Halim.

In: Fluid Phase Equilibria, Vol. 407, 13.03.2016, p. 197.e1-197.e10.

Research output: Contribution to journalArticle

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AU - Shah Ismail, Mohd Halim

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AB - 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.

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