کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
202815 | 460623 | 2010 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
UNIQUAC correlation of liquid–liquid equilibrium in systems involving ionic liquids: The DFT–PCM approach. Part II
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In this work, new UNIQUAC structural parameters r and q for the ionic liquids were determined by quantum chemistry calculations performed with the Gaussian 03 and GAMESS 7.1 packages, including the density functional theory (DFT) for the optimization of the structures and the polarizable continuum method (PCM) for the calculation of molecular areas and volumes. Data liquid–liquid equilibrium (LLE) of 41 ternary systems involving 15 different ionic liquids, comprising 379 experimental tie-lines, was correlated by the UNIQUAC model for the activity coefficient. The results, expressed by deviations between experimental and calculated compositions, are very satisfactory, with deviation values about 1.93%.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 293, Issue 1, 15 June 2010, Pages 66–72
Journal: Fluid Phase Equilibria - Volume 293, Issue 1, 15 June 2010, Pages 66–72
نویسندگان
Rílvia S. Santiago, Geormenny R. Santos, Martín Aznar,