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

CHAI Shiyang; LIU Qilei; LIANG Xinyuan; ZHANG Song; GUO Yansuo; XU Chengqiu; ZHANG Lei; DU Jian; YUAN Zhihong

doi:10.16511/j.cnki.qhdxxb.2020.22.009

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Journal of Tsinghua University(Science and Technology) ›› 2020, Vol. 60 ›› Issue (8) : 701-706. DOI: 10.16511/j.cnki.qhdxxb.2020.22.009

SPECIALSECTION: PROCESS SYSTEMS ENGINEERING

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

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Abstract

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.

Key words

computer-aided molecular design / 2-mercapotobenzothiazole / crystallization solvent / conductor-like screening model based on segment activity coefficient (COSMO-SAC) / experimental verification

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CHAI Shiyang, LIU Qilei, LIANG Xinyuan, ZHANG Song, GUO Yansuo, XU Chengqiu, ZHANG Lei, DU Jian, YUAN Zhihong. Computer-aided design method of crystallization solvents for the recovery of high-purity MBT[J]. Journal of Tsinghua University(Science and Technology). 2020, 60(8): 701-706 https://doi.org/10.16511/j.cnki.qhdxxb.2020.22.009

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