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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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主要な著者: Anisa, N. I., Morad, N. A., Iwai, Y., Shah Ismail, M. H.
フォーマット: 論文
出版事項: Elsevier B.V. 2016
主題:
T Technology (General)
オンライン･アクセス:http://eprints.utm.my/id/eprint/71634/
https://www.scopus.com/inward/record.uri?eid=2-s2.0-84945481044&doi=10.1016%2fj.fluid.2015.06.018&partnerID=40&md5=500c7d5fc134d861268b30274d1f3076
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spelling my.utm.716342017-11-20T08:28:23Z http://eprints.utm.my/id/eprint/71634/ 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. T Technology (General) 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 . 197.e1-197.e10. ISSN 0378-3812 https://www.scopus.com/inward/record.uri?eid=2-s2.0-84945481044&doi=10.1016%2fj.fluid.2015.06.018&partnerID=40&md5=500c7d5fc134d861268b30274d1f3076
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
topic T Technology (General)
spellingShingle T Technology (General)
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
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.
format Article
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.
title 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_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_sort molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol
publisher Elsevier B.V.
publishDate 2016
url http://eprints.utm.my/id/eprint/71634/
https://www.scopus.com/inward/record.uri?eid=2-s2.0-84945481044&doi=10.1016%2fj.fluid.2015.06.018&partnerID=40&md5=500c7d5fc134d861268b30274d1f3076
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score 13.251813

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