کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6619590 460496 2016 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular dynamics simulation for self-diffusion coefficients of ginger bioactive compounds in subcritical water with and without ethanol
ترجمه فارسی عنوان
شبیه سازی دینامیکی مولکولی برای ضرایب خود نفوذ ترکیبات زیستی زیست فعال در آب های زیرکریتی با و بدون اتانول
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 407, 15 January 2016, Pages 197.e1-197.e10
نویسندگان
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