Optimal Design Of Dye Molecular Structure And Synthesis In Supercritical CO2 Dyeing

In dyeing and finishing enterprises,the dyeing is the process of dyeing the fabric on the dye,so the nature of the dye determines the quality of the product.Chromatography and solubility are two important indicators of dyes,both of which are affected by molecular weight.Generally,the deeper the dye chromatography,the larger the molecular weight;but the larger the molecular weight,the smaller the solubility.Therefore,both chromatography and solubility are contradictory.Especially for supercritical CO2 dyeing,the solubility of dyes is a technical problem facing current research,and the deep-chromatographic dyes have poor solubility.Therefore,solving the contradiction between chromatography and solubility is of great significance to improve the dye design efficiency and quality.To solve the above problems,this research optimizes the molecular structure of the dye to obtain the target dye,and optimizes the synthetic route of the dye based on the molecular structure of the target dye.The research contents are as follows:1.The molecular structure of chain-like polyphenylene ring dyes containing carbonyl functional groups was studied by analyzing molecular orbitals and electronic transitions.Based on Schr?dinger’s equation,a micro-viewing model of the molecular structure and color of dye was established.And a model of the maximum absorption wavelength and number of benzene rings of linear benzene ring dye molecules without functional groups was first established.The carbonyl functional groups were further added to establish models of the maximum absorption wavelength,number of carbonyl groups,and carbonyl position of the dye,respectively.And the accuracy of the model was verified by simulation software such as Gaussian.2.The chromatogram and solubility of dyes are related to the molecular structure.In order to meet the requirements of chromatography and solubility at the same time,the optimization model of the molecular structure of the weak polar dye with the depth of the dye chromatogram as the constraint and the minimum relative molecular mass as the objective function was established.And the minimum number of benzene rings and carbonyl groups,and the optimal carbonyl position were obtained by the multi-objective stratified optimization method when the chromatographic depth of the linear benzene ring dye is the maximum,so the optimal molecular structure of the dye was designed.And verified the feasibility of designing the molecular structure of the dye by the optimization method,which provided an effective method for the design of dye molecules in the future and improved the efficiency of designing dyes.3.With tetracene-1,7-dione dye as the target dye,heuristic search algorithm is used to obtain the intermediate of dye synthesis,and the optimal route for the target dye is obtained by constructing the Bayesian network,which can improve the efficiency of dye synthesis and guarantee product quality.The above research can provide an effective reference for the optimal design of dye molecules and synthesis,which is of great significance for improving the efficiency of dye design,reducing the cost of dye synthesis,and improving the quality of dyes.