蒽醌型染料分子羟基最优取代位置的多目标优化设计方法  

Multi-objective optimization design method for optimal hydroxyl substitution position in anthraquinone dyes

作　　者：颜素崟 周丽春 郑庭 金福江[1] YAN Suyin;ZHOU Lichun;ZHENG Ting;JIN Fujiang(College of Electromechanical and Automation,Huaqiao University,Xiamen,Fujian 361021,China)

机构地区：[1]华侨大学机电及自动化学院,福建厦门361021

出　　处：《纺织学报》2024年第1期128-135,共8页Journal of Textile Research

基　　金：福建省产学研合作重大项目(2021H6028);辽宁省自然科学基金计划项目(2022KF2104)。

摘　　要：为解决染料分子设计中染料溶解度与色谱深度2个指标的矛盾问题,首先将染料溶解度与色谱深度2个目标优化问题转化成以染料分子溶解度为优化目标函数,色谱深度函数为约束,羟基取代位置为优化变量的单目标0-1规划问题。其中染料溶解度用内聚能表示,建立了内聚能与羟基取代位置的模型;染料色谱深度用可见光波段的最大吸收光谱强度表示,建立了最大吸收光谱强度与分子母体上的羟基数和羟基取代位置的模型。然后根据蒽醌型染料分子结构的几何特征,以分子对称性为一层启发规则,排除重复取代位置,减少可行路径;通过隐数法迭代计算出在色谱深度不低于设定值条件下,内聚能减小最多的羟基最优取代位置。最后以一种蒽醌型染料母体为实例,进行不同羟基数和羟基最优取代位置及数量溶解过程模拟实验,将其溶解度与实际相似结构染料进行对比,结果表明本文分子结构优化设计方法具有有效性。Objective With the increase of molecular weight,the chromatographic depth of dyes increases,but the solubility of dyes in supercritical carbon dioxide decreases.In order to design a dye molecular whose solubility and chromatographic depth meet the requirements,the above contradiction between solubility and chromatographic depth must be solved.Method In this research,the two objective optimization problems about dye solubility and chromatographic depth were transformed into a single objective 0-1 programming problem.Among the problem,dye molecular solubility was regarded as the optimization objective function,and the chromatographic depth function was regarded as the constraint.In the program,the dye solubility was expressed by cohesive energy,and the model of cohesive energy and hydroxyl substitution position was established.The chromatographic depth of the dye was expressed by the maximum absorption spectral intensity in the visible light band.According to the geometric characteristics of the molecular structure of anthraquinone dyes,molecular symmetry was used as a heuristic rules to eliminate repeated substitution positions and reduce feasible paths,and the implicit number method was used to iteratively calculate the optimal substitution position of hydroxyl group.Results The 5,7,12,14-pentaphentetra ketone molecule was taken as example for research.The cohesive energy and light absorption strength were calculated by the computer molecular dynamics simulation platform and relevant analysis software.Based on the above data,an optimization model was constructed,and the optimal molecular structure was obtained by solving the model.In order to determine whether the chromatographic depth of the optimal dye met the requirement,the UV absorption spectra about two molecular structures were compared.The light absorption intensity of the dyes substituted at positions 1,4,and 6 was obviously higher than that of the dyes inserted with hydroxyl groups at other positions.Therefore,the chromatographic depth of the optimal dy

关 键 词：蒽醌型染料 羟基 溶解度 隐数法 分子对称性 最优取代 染料分子设计 

分 类 号：TQ613.24[化学工程—精细化工] TS193.1[轻工技术与工程—纺织化学与染整工程]