George Hodges

A framework for the design of reacting systems with phase transfer catalysis

Abstract A generic modelling framework for phase transition catalyst based reacting systems has been developed and converted into a software tool. The modelling framework accommodates models of different types representing different sub-systems of the PTC-based reactive system; databases of model parameters and carefully collected and checked (for thermodynamic consistency) experimentally measured data. The models, data and software have been tested on various PTC-based reactive systems. Illustrative examples are provided.

Modeling and design of reacting systems with phase transfer catalysis

Abstract Issues related to the design of biphasic (liquid) catalytic reaction operations are discussed. A chemical system involving the reaction of an organic-phase soluble reactant (A) with an aqueous-phase soluble reactant (B) in the presence of phase transfer catalyst (PTC) is modeled and based on it, some of the design issues related to improved reaction operation are analyzed. Since the solubility of the different forms of the PTC in the organic solvent affects ultimately the catalyst partition coefficients, therefore, the organic solvent plays an important role in the design of PTC-based reacting systems. A model-based strategy for the selection of the best organic solvent/catalyst that improves the reaction operation is highlighted for the reacting system: benzyl chloride (A) and sodium bromide (B) reacting through tetrabutylammonium bromide (PTC).