摘要
为了解决染料色谱深度和溶解度的矛盾,首先建立不含功能团的线型多苯环染料分子最大吸收波长与苯环个数模型,进一步引入羰基功能团,分别建立染料最大吸收波长与羰基个数和羰基位置的模型。依据以上模型,建立了以染料色谱深度为约束,相对分子质量最小为目标函数的弱极性染料分子结构的最优化模型,得到线型多苯环染料的色谱深度最大时最小的苯环个数、羰基个数以及最佳的羰基位置。最后将所设计的染料分子与结构相似的实际染料的颜色和分子量进行了对比,验证了所提染料分子结构最优化方法的可行性,为后续染料分子的设计提供了有效的方法和理论依据。
In order to solve the contradiction between the chromatographic depth and solubility of the dye,a model of the maximum absorption wavelength and number of benzene rings of linear multiple benzene rings dye molecules without functional groups is first established in this paper.The carbonyl functional groups are further added to establish models of the maximum absorption wavelength,number of carbonyl groups and carbonyl position of the dye,respectively.Based on the above models,an optimization model of the molecular structure of the weak polar dye is established with the depth of the dye chromatogram as the constraint and the minimum relative molecular mass as the objective function.Thus,the minimum numbers of benzene rings and carbonyl groups,and the optimal carbonyl position are obtained when the chromatographic depth of the linear multiple benzene rings dye is maximum.Finally,the color and molecular weight of the dye molecular designed in this paper are compared with that of the actual dyes with similar structure,which verifies the feasibility of the optimization method of the dye molecular structure.The optimization method of the dye molecular structure provides an effective method and theoretical basis for the future design of the dye molecule.
作者
周丽春
金福江
楚贝贝
ZHOU Li-chun;JIN Fu-jiang;CHU Bei-bei(College of Mechanical Engineering and Automation,Huaqiao University,Xiamen 361021,China)
出处
《控制工程》
CSCD
北大核心
2022年第7期1232-1241,共10页
Control Engineering of China
基金
福建省高校产学研项目(2021H6028)。
关键词
染料颜色
溶解性
苯
羰基
优化设计
Dye color
solubility
benzene
carbonyl
optimal design
