کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9625924 | 460735 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Prediction of the heat of mixing for binary fluids using molecular dynamics simulation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
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چکیده انگلیسی
Isothermal-isobaric ensemble (NPT) molecular dynamics (MD) simulation was applied to calculate the heats of mixing for binary fluids based on an all-atom force field. The calculation protocol was tested on mixtures of 1-propanol/n-heptane, n-butylamine/n-heptane and n-butylamine/water at various temperatures and compositions. Based on a simple error analysis and comparisons of calculated and experimental data, we propose that a necessary but not sufficient condition in the predictions of the heats of mixing is to have a force field highly accurate in evaluating energetic properties for pure substances. More work is required in order to find out the sufficient conditions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 236, Issues 1â2, 20 September 2005, Pages 78-85
Journal: Fluid Phase Equilibria - Volume 236, Issues 1â2, 20 September 2005, Pages 78-85
نویسندگان
Jianxing Dai, Chuanjie Wu, Xiaoguang Bao, Huai Sun,