化工学报 ›› 2019, Vol. 70 ›› Issue (2): 533-540.DOI: 10.11949/j.issn.0438-1157.20181049

• 过程系统工程 • 上一篇    下一篇

基于Dragon描述符与改进的决策树-遗传算法的反应溶剂设计方法

刘奇磊1(),冯锟1,刘琳琳1,都健1,孟庆伟2,张磊1()   

  1. 1. 大连理工大学化工学院,化工系统工程研究所,辽宁 大连 116024
    2. 大连理工大学制药科学与技术学院,精细化工国家重点实验室,辽宁 大连 116024
  • 收稿日期:2018-10-16 修回日期:2018-11-30 出版日期:2019-02-05 发布日期:2019-02-05
  • 通讯作者: 张磊
  • 作者简介:<named-content content-type="corresp-name">刘奇磊</named-content>(1993—),男,博士研究生,<email>379785365@qq.com</email>|张磊(1986—),男,博士,副教授,<email>keleiz@dlut.edu.cn</email>
  • 基金资助:
    国家自然科学基金项目(21808025);中央高校基本科研业务费专项资金(DUT17RC(3)008)

Reaction solvent design method based on Dragon descriptors and modified decision tree-genetic algorithm

Qilei LIU1(),Kun FENG1,Linlin LIU1,Jian DU1,Qingwei MENG2,Lei ZHANG1()   

  1. 1. Institute of Process Systems Engineering,School of Chemical Engineering, Dalian University of Technology, Dalian 116024,Liaoning,China
    2. State Key Laboratory of Fine Chemicals, School of Pharmaceutical Science and Technology,Dalian University of Technology, Dalian 116024, Liaoning, China
  • Received:2018-10-16 Revised:2018-11-30 Online:2019-02-05 Published:2019-02-05
  • Contact: Lei ZHANG

摘要:

反应溶剂被广泛应用于液-液均相有机合成中,能够大幅度提高反应速率与选择性,有助于绿色合成新工艺路线的开发。提出了一种基于Dragon描述符与SMILES (simplified molecular-input line-entry system)编码的计算机辅助(computer-aided molecular design, CAMD)反应溶剂设计方法。首先,利用决策树-遗传算法构建可定量预测反应速率常数k的反应动力学模型;基于构建的反应动力学模型,提出了集成决策树-遗传算法与CAMD设计方法,通过SMILES分子编码算法生成同分异构体,并利用Dragon软件计算描述符大小,建立由目标函数与约束方程组成的混合整数非线性规划(mixed integer nonlinear programming, MINLP)模型,进一步采用分解算法对模型进行优化求解,从而实现反应溶剂设计目标;最后,以Diels-Alder反应为例,验证了该方法的可行性与有效性。

关键词: 系统工程, 溶剂, 算法, 优化, 反应

Abstract:

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.

Key words: systems engineering, solvents, algorithm, optimization, reaction

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