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

Biphasic reacting systems contain effectively immiscible aqueous and organic liquid phases in which reactants, products, and catalysts can partition. These conditions allow novel synthesis paths, higher yields, and faster reactions, as well as facilitate product(s) separation. A systematic modeling framework of three modules has been developed to describe phase equilibria, reactions, mass transfer, and material balances of such processes. The recently developed group-contribution electrolyte model, e-KT-UNIFAC, is used to predict the partitioning and equilibria of electrolyte and nonelectrolyte species for a wide variety of reacting substances. Reaction kinetics and mass transfer are described by nonelementary reaction rate laws. Extents of reaction are used to calculate the species material balances. The resulting mathematical model contains only a few rate parameters to be regressed to a minimum of time-dependent data. In addition to describing the behavior of such systems, predictions can be made of th...

[1]  Rafiqul Gani,et al.  A systematic modelling framework for phase transfer catalyst systems , 2016 .

[2]  R. Gani,et al.  Analysis and modeling of alkali halide aqueous solutions , 2016 .

[3]  T. A. Nijhuis,et al.  Multilevel rotating foam biphasic reactor for combination of processes in biomass transformation , 2013 .

[4]  K. Maruoka,et al.  Recent developments in asymmetric phase-transfer reactions. , 2013, Angewandte Chemie.

[5]  R. Schomäcker,et al.  Comparison of phase transfer agents in the aqueous biphasic hydroformylation of higher alkenes , 2013 .

[6]  T. A. Nijhuis,et al.  Biphasic single-reactor process for dehydration of xylose and hydrogenation of produced furfural , 2013 .

[7]  M. Serio,et al.  Biphasic Model Describing Soybean Oil Epoxidation with H2O2 in Continuous Reactors , 2012 .

[8]  M. Vaultier,et al.  Towards continuous sustainable processes for enzymatic synthesis of biodiesel in hydrophobic ionic liquids/supercritical carbon dioxide biphasic systems , 2011 .

[9]  K. Karimi,et al.  Production of furans from rice straw by single-phase and biphasic systems. , 2010, Carbohydrate research.

[10]  Xinli Tong,et al.  Biomass into chemicals: Conversion of sugars to furan derivatives by catalytic processes , 2010 .

[11]  James A. Dumesic,et al.  Solvent Effects on Fructose Dehydration to 5-Hydroxymethylfurfural in Biphasic Systems Saturated with Inorganic Salts , 2009 .

[12]  Rafiqul Gani,et al.  Solvents in organic synthesis: Replacement and multi-step reaction systems , 2008, Comput. Chem. Eng..

[13]  Yuriy Román‐Leshkov,et al.  Production of dimethylfuran for liquid fuels from biomass-derived carbohydrates , 2007, Nature.

[14]  Sven Panke,et al.  Trends and innovations in industrial biocatalysis for the production of fine chemicals. , 2004, Current opinion in biotechnology.

[15]  Rafiqul Gani,et al.  Estimation of mixture properties from first- and second-order group contributions with the UNIFAC model , 2002 .

[16]  K. Stephan,et al.  Phase Equilibria with Supercritical Carbon Dioxide for the Enzymatic Production of an Enantiopure Pyrethroid Component. Part 1. Binary Systems , 1997 .

[17]  R. Gani,et al.  New group contribution method for estimating properties of pure compounds , 1994 .

[18]  S. Goh,et al.  Kinetic studies of epoxidation and oxirane cleavage of palm olein methyl esters , 1992 .

[19]  K. Pitzer,et al.  Thermodynamics of electrolytes. II. Activity and osmotic coefficients for strong electrolytes with one or both ions univalent , 1973 .

[20]  R. Gani,et al.  Application of New Electrolyte Model to Phase Transfer Catalyst (PTC) Systems , 2015 .

[21]  R. Gani,et al.  A Framework for the Modelling of Biphasic Reacting Systems , 2014 .

[22]  Rafiqul Gani,et al.  A Modelling Tool for Different Stages of the Process Life , 2003 .

[23]  D. Edem.  Palm oil: Biochemical, physiological, nutritional, hematological and toxicological aspects: A review , 2002, Plant foods for human nutrition.