A Critical Evaluation on the Performance of COSMO-SAC Models for Vapor-Liquid and Liquid-Liquid Equilibrium Predictions Based on Different Quantum Chemical Calculations

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Title:	A Critical Evaluation on the Performance of COSMO-SAC Models for Vapor-Liquid and Liquid-Liquid Equilibrium Predictions Based on Different Quantum Chemical Calculations
Authors:	謝介銘;Chen, Wei-Lin;Hsieh, Chieh-Ming;Yang, Li;Hsu, Chan-Chia;Lin, Shiang-Tai
Contributors:	工學院化學工程與材料工程學系
Keywords:	chemistry;engineering;geometry;prediction
Date:	2016-08-31
Issue Date:	2026-04-21 14:54:27 (UTC+8)
Publisher:	American Chemical Society
Abstract:	摘要： The performance of two versions of the COSMO-SAC activity coefficient model is carefully examined based on eight sets of quantum chemical computations [VWN-BP/DNP, b3lyp/6-31G(d,p), b3lyp/6-31G(2d,p), b3lyp/6-31+G(d,p), b3lyp/6-311G(d,p), wb97xd/6-31G(d,p), wb97xd/6-31G(2d,p), and wb97xd/6-31+G(d,p)] and one semiempirical calculation (PM6). Furthermore, the effect of the molecular geometry is examined based on equilibrium structures determined both in a vacuum, representing a nonpolar environment, and in a conductor, representing a highly polar environment. The model parameters are reoptimized for each quantum chemical calculation method, and the performance is evaluated using a large set of databases covering the vapor–liquid equilibrium, liquid–liquid equilibrium, infinite-dilution activity coefficient of binary mixtures, and octanol–water partition coefficient (K ow; containing over 22000 data points). It is found that the original COSMO-SAC model is sensitive to the quantum chemical method used, whereas the revised COSMO-SAC model is not. For the original COSMO-SAC, a method that gives higher molecular polarity often results in a better prediction accuracy. The modifications introduced in the revised COSMO-SAC model not only improve the accuracy but also allow for the use of a lower-quality quantum computational theory without much loss of accuracy. 其他題名： Ind. Eng. Chem. Res 出版者： American Chemical Society 出版日期： 2016-08-31 出處： Industrial & engineering chemistry research, 2016-08, Vol.55 (34), p.9312-9322 資源來源： American Chemical Society Journals 版權： Copyright © 2016 American Chemical Society 識別號： ISSN: 0888-5885 識別號： ISSN: 1520-5045 識別號： EISSN: 1520-5045 識別號： DOI: 10.1021/acs.iecr.6b02345
Appears in Collections:	[Department of Chemical and Materials Engineering] journal & Dissertation

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