Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol
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...
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| Format: | Article |
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Elsevier B. V.
2016
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| _version_ | 1796861692153430016 |
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| author | Anisa, N. I. Morad, N. A. Iwai, Y. Shah Ismail, M. H. |
| author_facet | Anisa, N. I. Morad, N. A. Iwai, Y. Shah Ismail, M. H. |
| author_sort | Anisa, N. I. |
| collection | ePrints |
| description | 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. |
| first_indexed | 2024-03-05T20:00:16Z |
| format | Article |
| id | utm.eprints-70014 |
| institution | Universiti Teknologi Malaysia - ePrints |
| last_indexed | 2024-03-05T20:00:16Z |
| publishDate | 2016 |
| publisher | Elsevier B. V. |
| record_format | dspace |
| spelling | utm.eprints-700142017-11-20T08:52:10Z http://eprints.utm.my/70014/ Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol Anisa, N. I. Morad, N. A. Iwai, Y. Shah Ismail, M. H. QP Physiology 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. Elsevier B. V. 2016 Article PeerReviewed 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 http://dx.doi.org/10.1016/j.fluid.2015.06.018 DOI:10.1016/j.fluid.2015.06.018 |
| spellingShingle | QP Physiology Anisa, N. I. Morad, N. A. Iwai, Y. Shah Ismail, M. H. Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol |
| title | Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol |
| title_full | Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol |
| title_fullStr | Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol |
| title_full_unstemmed | Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol |
| title_short | Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol |
| title_sort | molecular dynamics simulation for self diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol |
| topic | QP Physiology |
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