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 (0–10 mol%) at temperatures from 373.15 to 453.15 K. The all-atom optimised-potentials (OPLS/...
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| Format: | Article |
| Language: | English |
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Elsevier BV
2016
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| Online Access: | http://psasir.upm.edu.my/id/eprint/53325/ http://psasir.upm.edu.my/id/eprint/53325/1/Molecular%20dynamics%20simulation%20for%20self-diffusion%20coefficients%20of%20ginger%20bioactive%20compounds%20in%20subcritical%20water%20with%20and%20without%20ethanol.pdf |
| _version_ | 1848852252603711488 |
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| author | Nor Ilia Anisa Morad, Noor Azian Iwai, Yoshio Ismail, Mohd Halim Shah |
| author_facet | Nor Ilia Anisa Morad, Noor Azian Iwai, Yoshio Ismail, Mohd Halim Shah |
| author_sort | Nor Ilia Anisa |
| building | UPM Institutional Repository |
| collection | Online Access |
| 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 (0–10 mol%) at temperatures from 373.15 to 453.15 K. 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 × 10−9 to 2.70 × 10−9 m2/s with increasing temperature from 353.15 to 453.15 K. The self-diffusion coefficients also increase from 1.71 × 10−9 to 3.00 × 10−9 m2/s with increasing percentage of ethanol from 0 to 10 mol% at 413.15 K. 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 | 2025-11-15T10:35:08Z |
| format | Article |
| id | upm-53325 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T10:35:08Z |
| publishDate | 2016 |
| publisher | Elsevier BV |
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| spelling | upm-533252017-10-10T05:07:46Z http://psasir.upm.edu.my/id/eprint/53325/ Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol Nor Ilia Anisa Morad, Noor Azian Iwai, Yoshio Ismail, Mohd Halim Shah 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 (0–10 mol%) at temperatures from 373.15 to 453.15 K. 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 × 10−9 to 2.70 × 10−9 m2/s with increasing temperature from 353.15 to 453.15 K. The self-diffusion coefficients also increase from 1.71 × 10−9 to 3.00 × 10−9 m2/s with increasing percentage of ethanol from 0 to 10 mol% at 413.15 K. 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 BV 2016 Article PeerReviewed application/pdf en http://psasir.upm.edu.my/id/eprint/53325/1/Molecular%20dynamics%20simulation%20for%20self-diffusion%20coefficients%20of%20ginger%20bioactive%20compounds%20in%20subcritical%20water%20with%20and%20without%20ethanol.pdf Nor Ilia Anisa and Morad, Noor Azian and Iwai, Yoshio and Ismail, Mohd Halim Shah (2016) Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol. Fluid Phase Equilibria, 407. 197.e1-197.e10. ISSN 0378-3812 http://www.sciencedirect.com/science/article/pii/S0378381215003374 10.1016/j.fluid.2015.06.018 |
| spellingShingle | Nor Ilia Anisa Morad, Noor Azian Iwai, Yoshio Ismail, Mohd Halim Shah 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 |
| url | http://psasir.upm.edu.my/id/eprint/53325/ http://psasir.upm.edu.my/id/eprint/53325/ http://psasir.upm.edu.my/id/eprint/53325/ http://psasir.upm.edu.my/id/eprint/53325/1/Molecular%20dynamics%20simulation%20for%20self-diffusion%20coefficients%20of%20ginger%20bioactive%20compounds%20in%20subcritical%20water%20with%20and%20without%20ethanol.pdf |