Solvent design method based on higher-order group contribution method and COSMO-SAC model

被引：0

作者：

Tang K. ^{[1
]}

Liu Q. ^{[1
]}

Zhang L. ^{[1
]}

Liu L. ^{[1
]}

Du J. ^{[1
]}

Meng Q. ^{[2
]}

机构：

[1] Institute of Process Systems Engineering, School of Chemical Engineering, Dalian University of Technology, Liaoning, Dalian

[2] State Key Laboratory of Fine Chemicals, School of Pharmaceutical Science and Technology, Dalian University of Technology, Liaoning, Dalian

来源：

Zhang, Lei (keleiz@dlut.edu.cn) | 1600年 / Chemical Industry Press Co., Ltd.卷 / 40期

关键词：

computer-aided molecular design; COSMO-SAC; higher-order group contribution method; solvent;

D O I：

10.16085/j.issn.1000-6613.2021-1469

中图分类号：

学科分类号：

摘要：

A computer-aided molecular design method (CAMD) based on the higher-order group contribution method (GC+) and the conductor like screening model-segment activity coefficient (COSMO-SAC) model is proposed. First, based on the GC+ method and the COSMO-SAC model, the GC+-COSMO method is constructed, which correlates the molecular group combination and the surface screening charge density distribution [σ-profiles, p(σ)] as well as the volume of molecular cavity (Vc), so as to achieve high-throughput prediction of them. Then, the simplified molecular input line entry system (SMILES) based isomer generation algorithm and the GC+-COSMO method are combined to realize the recognition and property differentiation of solvent molecular isomers by CAMD technology. Finally, the solvent design problem is established by the mixed integer nonlinear programming model (MINLP) composed of objective function and constraint equations, and the decomposition algorithm is further used to optimize the solution to achieve the solvent optimization design goal. Based on the above models and methods, the Diels-Alder (DA) competitive reaction solvent design case is carried out, and the feasibility and effectiveness of the proposed method are verified. © 2021, Chemical Industry Press Co., Ltd.. All rights reserved.

引用

页码：48 / 55

页数：7

共 21 条

[21] GERTIG C, KROEGER L, FLEITMANN L, Et al., Rx-COSMO-CAMD: computer-aided molecular design of reaction solvents based on predictive kinetics from quantum chemistry, Industrial & Engineering Chemistry Research, 58, 51, pp. 22835-22846, (2019)

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