Computer-aided design method of crystallization solvents for the recovery of high-purity MBT

被引：0
|
作者：
Chai S. [1 ]
Liu Q. [1 ]
Liang X. [1 ]
Zhang S. [2 ]
Guo Y. [2 ]
Xu C. [2 ]
Zhang L. [1 ]
Du J. [1 ]
Yuan Z. [3 ]
机构：
[1] Institute of Chemical Process Systems Engineering, Dalian University of Technology, Dalian
[2] China Sunsine Chemical Holdings Ltd., Heze
[3] Department of Chemical Engineering, Tsinghua University, Beijing
来源：
Qinghua Daxue Xuebao/Journal of Tsinghua University | 2020年 / 60卷 / 08期
关键词：
2-mercapotobenzothiazole; Computer-aided molecular design; Conductor-like screening model based on segment activity coefficient (COSMO-SAC); Crystallization solvent; Experimental verification;
D O I：
10.16511/j.cnki.qhdxxb.2020.22.009
中图分类号：
学科分类号：
摘要：
2-Mercapotobenzothiazole (MBT) is an important vulcanization accelerator that is widely used in the rubber industry. The solvent-based methods for the preparation of high-purity MBT need to use a suitable crystallization solvent. The traditional trial-and- error solvent selection method is time consuming and expensive. This study presents a computer-aided molecular design (CAMD) model for designing crystallization solvents. The CAMD problem is expressed as a mixed-integer non-linear programming (MINLP) model with objective functions, structural constraints, property constraints and process constraints. The objective functions are the product purity and yield. The constraints include the normal melting point, normal boiling point, flash point, solubility parameters and solid-liquid equilibrium. The activity coefficients are predicted by the conductor-like screening model based on segment activity coefficient (COSMO-SAC). The model is solved using the decomposition-based approach and 10 candidate solvents are obtained with 8 solvents having better performance than the current industrial level. Finally, the candidate solvents are experimentally verified with the results consistent with the simulation results, thus proving the validity of the model. © 2020, Tsinghua University Press. All right reserved.
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页码：701 / 706
页数：5
相关论文
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