کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6619582 | 460496 | 2016 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
COSMO-RS for aqueous solvation and interfaces
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: COSMO-RS for aqueous solvation and interfaces COSMO-RS for aqueous solvation and interfaces](/preview/png/6619582.png)
چکیده انگلیسی
The quantum chemically based conductor-like screening model for realistic solvation COSMO-RS is a rather general method for predicting the chemical potentials - and thus the activity coefficients - of almost arbitrary molecules in almost any dense pure or mixed liquid. Originally it was developed for the prediction of partition coefficients and Henry's law constants which are important in environmental and life science, almost all of them involving the aqueous phase. Partitioning between organic phases, as essential in many chemical engineering applications, was considered only in later stages. Therefore, the solvent water had and still has a great importance in the parameterization and validation of COSMO-RS with the result, that aqueous solvation in generally is well described. In this article, we review the performance of COSMO-RS for aqueous solvation, discuss some problems arising for this special fluid, i.e., water, and review some recent extension of COSMO-RS to pKa prediction, electrolyte systems, and aqueous interfaces.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 407, 15 January 2016, Pages 152-158
Journal: Fluid Phase Equilibria - Volume 407, 15 January 2016, Pages 152-158
نویسندگان
Andreas Klamt,