Integrated Process-Product Design based on COSMO-SAC model: Application to the Production of 2,2,4-Trimethyl-1,2-H-Dihydroquinoline (TMQ)

Abstract

TMQ (2,2,4-trimethyl-1,2-H-dihydroquinoline) is a widely used and effective antioxidant in rubber production technologies. Its product is a kind of mixture which mainly consists of oligomers such as dimer, trimer and tetramer. The quality of TMQ is determined by the content of oligomers, especially dimer. This paper presents a systematic computer-aided molecular design (CAMD) methodology for designing optimal solvents for the synthesis of TMQ reaction system where the function of such solvents is to enhance the yield by optimal selectivity of reaction and extraction of TMQ products. In this work, we proposed an integrated process-product design framework of reaction and extraction solvent design for TMQ product. In this framework, a decomposition-based method is presented, which involves an integrated property estimation method combined group contribution methods with COSMO-SAC (COnductor-like Screen MOdel for Segment Activity Coefficient) and a process model of chemical and phase equilibrium. The results show that the designed solvents are able to improve the yield of dimer.