کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9625959 | 460751 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Comparison of molecular models used in molecular dynamics simulation for tracer diffusion coefficients of naphthalene and dimethylnaphthalene isomers in supercritical carbon dioxide
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
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چکیده انگلیسی
NVT ensemble molecular dynamics simulation was performed to calculate the tracer diffusion coefficients of naphthalene and dimethylnaphthalene isomers in supercritical carbon dioxide. Carbon dioxide was treated as a Lennard-Jones molecule (single site model) and solutes were treated as a rigid model of multi sites (united atom model) and a flexible model of all atoms (all atom model). The calculated results are compared with the experimental data and the calculated results by a single site model. The united atom model gives the best results to the experimental data among the three models. The calculated tracer diffusion coefficients by the all atom model show fairly good results without adjustable interaction parameters.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 234, Issues 1â2, 28 July 2005, Pages 51-55
Journal: Fluid Phase Equilibria - Volume 234, Issues 1â2, 28 July 2005, Pages 51-55
نویسندگان
Hidenori Higashi, Yoshio Iwai, Yasuhiko Arai,