(584f) Recent Progress in the Creation of Virtual Plants for Gas-Liquid Processes in API Manufacture

Today, the generation of process models for complex organic reactions is still seen as a specialized and time intensive activity, and many of the required experimental data are typically unavailable or insufficient to fit a reliable model. In particular, the modeling of multiphase systems is considered to be difficult and is seldom done within fine chemical and pharmaceutical manufacturing environments. In this talk, efforts made in our laboratory to collect experimental data and develop process models for gas-liquid transformations will be highlighted.

A case study involving the generation of process models for an aerobic oxidation operating within a segmented flow regime will be examined.¹ The consecutive reaction network consisting of the aerobic oxidation of diphenyl sulfide to diphenyl sulfoxide, which can overreact to diphenyl sulfone, was examined. gPROMS FormulatedProducts² software was used for the creation of a virtual plant. The kinetic models generated were underpinned with a residence time distribution (RTD) study and computational fluid dynamics (CFD) simulations, which are important for scalability (Fig. 1). The application of the models for exploring different manufacturing scenarios in silico will be considered. A second case study, comprising of an heterogeneous nitro group hydrogenation, will also be briefly discussed.

(1) G. Vernet et al., Chem. Eng. J. 2021, 129045.

(2) gPROMS FormulatedProducts. https://www.psenterprise.com/products/gproms/formulatedproducts (accessed March 24, 2022).