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Molecular Simulation‐Assisted Solvent Selection for Separation of 1,2,4‐Trimethylbenzene
Author(s) -
Cho Jung Ho,
Kim Young Han
Publication year - 2018
Publication title -
chemical engineering and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.403
H-Index - 81
eISSN - 1521-4125
pISSN - 0930-7516
DOI - 10.1002/ceat.201800341
Subject(s) - extractive distillation , ternary operation , distillation , selection (genetic algorithm) , process engineering , vacuum distillation , solvent , process (computing) , process simulation , boiling point , chemistry , boiling , separation process , fractionating column , chromatography , materials science , computer science , organic chemistry , engineering , artificial intelligence , programming language , operating system
Extractive distillation is an alternative for processes where normal distillation is difficult, such as separation of close‐boiling mixtures, but solvent selection for distillation is laborious, and its selection pool is narrow. An innovative selection process using molecular simulation is proposed, and the performance of the selected solvent, 1,2,4‐trichlorobenzene, for the separation of 1,2,4‐trimethylbenzene from a C9 mixture is reviewed. The proposed process requires less investment and leads to lower operating expenses than the conventional two‐column process. The computed vapor‐liquid equilibrium determined from the molecular simulation is close to the HYSYS estimation in two ternary systems.