A systematic modelling framework for phase transfer catalyst systems

Abstract

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Application of the e-KT-UNIFAC Model for the Improved and Innovative Design of Biphasic Reacting Systems

“…A mathematical model for a particular biphasic reacting system can be established using a modeling framework of three modules that use generic property and process models . The initial steps are to collect information on the system, classify the species and reactions, and generate balance equations.…”

“…An activity coefficient for species i , γ i , is calculated from the sum of three terms: long-range (LR) for electrostatic interaction effects of ions, middle-range (MR) for special interactions of ions, and short-range (SR) for contributions from molecule–molecule and molecule–ion interactions. The long-range term, ln γ i LR , is from the extended Debye–Huckel theory; the middle-range term, ln γ i MR , comes from the second virial coefficient in the Pitzer model; and the short-range contributions, ln γ i SR , are calculated using the KT-UNIFAC group contribution method, composed of combinatorial and residual parts. The group structural and interaction parameters are taken from the original KT-UNIFAC when available or regressed to data as done in our previous work …”

“…To address the above challenges, a framework for mathematical modeling of biphasic reacting systems, built from three modules and models, has been developed, including application of the novel e-KT-UNIFAC group contribution-based electrolyte thermodynamic model . The framework has been successfully applied for the study of pseudo-PTC and PTC systems . In the present work, section briefly presents the framework and module models, while sections and describe its application to the epoxidation of palm oil and to the production of furan derivatives.…”

Integration of Liquid–Liquid Biphasic Flow Alkylation and Continuous Crystallization Using Taylor Vortex Flow Reactors

“…Despite these operational advantages, the liquid–liquid biphasic reaction has some difficulties for scale-up because it is a heterogeneous system. Mixing efficiency must be considered based on chemical engineering knowledge to maintain a constant reaction rate between laboratory-scale and industrial-scale processes …”