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

Abhimanyu Pudi, Adam P. Karcz, Vahid Shadravan, Martin Andersson, Seyed Soheil Mansouri*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review

Abstract

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 liquidliquid 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-liquid 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.
Original languageEnglish
Title of host publicationProceedings of the 30th European Symposium on Computer Aided Process Engineering (ESCAPE30)
EditorsSauro Pierucci, Flavio Manenti, Giulia Bozzano, Davide Manca
PublisherElsevier
Publication date2020
Pages43-48
ISBN (Electronic)9780128233771
DOIs
Publication statusPublished - 2020
Event30th European Symposium on Computer Aided Process Engineering (ESCAPE30) - Milano, Italy
Duration: 24 May 202027 May 2020

Conference

Conference30th European Symposium on Computer Aided Process Engineering (ESCAPE30)
CountryItaly
CityMilano
Period24/05/202027/05/2020

Keywords

  • Phase transfer catalysis
  • Multiscale modelling
  • Resource recovery

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