Open AccessShortcut Model for Batch Preferential Crystallization Coupled with Racemization for Conglomerate-Forming Chiral Systems
Author(s) -
Shashank Bhandari,
Thiane Carneiro,
Heike Lorenz,
Andreas SeidelMorgenstern
Publication year - 2022
Publication title -
crystal growth and design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.966
H-Index - 155
eISSN - 1528-7505
pISSN - 1528-7483
DOI - 10.1021/acs.cgd.1c01473
Subject(s) - racemization , crystallization , yield (engineering) , enantiomer , chemistry , process (computing) , resolution (logic) , biological system , combinatorial chemistry , process engineering , computer science , organic chemistry , thermodynamics , physics , artificial intelligence , biology , engineering , operating system
Kinetically controlled preferential crystallization (PC) is a well-established elegant concept to separate mixtures of enantiomers of conglomerate-forming systems. Based on a smaller number of laboratory investigations, the key parameters of an available shortcut model (SCM) can be estimated, allowing for a rapid and reliable process design. This paper addresses a severe limitation of the method, namely, the limitation of the yield to 50%. In order to exploit the valuable counter enantiomer, the crystallization process is studied, coupled with a racemization reaction and a recycling step. It will be shown that the process integration can be performed in various ways. To quantify the different options in a unified manner and to provide a more general design concept, the SCM of PC is extended to include a kinetic model for the enzymatically catalyzed reaction. For illustration, model parameters are used, which characterize the resolution of the enantiomers of asparagine monohydrate and the racemization rate using an amino acid racemase. The theoretical study highlights the importance of exploiting the best stop time for batch operations in order to achieve the highest process productivity.