کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6619155 | 1424487 | 2018 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
GC-MOSCED: A group contribution method for predicting MOSCED parameters with application to limiting activity coefficients in water and octanol/water partition coefficients
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The MOdified Separation of Cohesive Energy Density (MOSCED) is a solubility parameter based method that can both quantitatively predict limiting activity coefficients and can additionally be used to qualitatively understand the underlying molecular-level interactions for intuitive solvent selection and formulation. However, before predictions may be made, MOSCED parameters must be available. Here we propose a group contribution method (GC-MOSCED) to predict parameters devoid of experimental data. Predictions of limiting activity coefficients in water and octanol/water partition coefficients made using GC-MOSCED are found to be in close agreement with MOSCED using existing parameters. We additionally propose a relation between MOSCED parameters and enthalpy of vaporization, and demonstrate the ability of GC-MOSCED to predict enthalpy of vaporization. An interactive software suite has also been developed to facilitate the calculation of GC-MOSCED parameters.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 470, 25 August 2018, Pages 232-240
Journal: Fluid Phase Equilibria - Volume 470, 25 August 2018, Pages 232-240
نویسندگان
Pratik Dhakal, Sydnee N. Roese, Erin M. Stalcup, Andrew S. Paluch,