Modeling of Liquid-Liquid Phase Transfer Catalysis:Process Intensification via Integration of Process Systems Engineering and Computational Chemistry

摘要

Phase transfer catalysis is an important intensified extraction-reaction process and a powerful tool applied in a vast array of chemical synthesis applications.This technique allows for reactions that are generally not feasible through conventional synthesis routes via the introduction of a heterogeneous transfer catalyst that can carry a reactant species across two immiscible phases.These biphasic conditions enable novel synthesis routes,higher yields,and faster reactions,while also facilitating the separation of certain species.The economic viability and successful large-scale implementation of such processes are heavily contingent on the design and modelling of the systems under consideration.Although a few attempts have been made to create case-specific and generic models for phase transfer catalysis,they suffer from the lack of modelling considerations or thermodynamic model parameters.These limitations restrict the solution space to design new phase transfer catalysis-based processes.In the present work,an integrated and multiscale modelling framework is presented to overcome such limitations for liquid-liquid phase transfer catalysis.The proposed framework requires little to no experimental data and employs different tools at different scales of time and space to model nearly any liquid-1iquid phase transfer catalytic system.The objective of this work is to apply this framework towards the process of H2S recovery and conversion from an aqueous alkanolamine solution to value-added products as a means to improve process economics and sustainability,particularly in offshore oil and gas platforms.The framework is validated by comparing the preliminary results with known experimental behaviour.The final results are expected to contribute towards further developing a generic,systematic framework for biphasic reaction-separation processes.