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

• Main Authors: Anisa, N. I., Morad, N. A., Iwai, Y., Shah Ismail, M. H.
• Format: Article
• Published: Elsevier B. V. 2016
• Subjects: QP Physiology
• Online Access: http://eprints.utm.my/id/eprint/70014/; http://dx.doi.org/10.1016/j.fluid.2015.06.018

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...