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发表时间：2019-01-01

发表刊物：化工学报

卷号：70

期号：2

页面范围：533-540

ISSN号：0438-1157

摘要：Reaction solvents have been widely used in liquid-liquid homogeneous organic synthesis. They have significant impacts on reaction rates and selectivity, which have contributed to the development of new process route for green synthesis. A computer-aided molecular design (CAMD) reaction solvent design method based on Dragon descriptor and SMILES (simplified molecular-input line-entry system) coding is proposed. First, a reaction kinetic model was constructed to make quantitative predictions for reaction rate constants k by the decision tree-genetic algorithm (DT-GA). Then, through SMILES code techniques and Dragon software, computer-aided molecular design (CAMD) method was integrated with the DT-GA to establish a mixed integer nonlinear programming (MINLP) model consists of objective functions and constraint equations. Afterwards, a decomposition-based algorithm was employed to solve this MINLP optimization problem, which achieves the objective of reaction solvent design. Finally, an example of Diels-Alder reaction was adapted to demonstrate the feasibility and effectiveness of this method. ? All Right Reserved.

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