TY - CHAP
T1 - Application of New Electrolyte Model to Phase Transfer Catalyst (PTC) Systems
AU - Kim, Sun Hyung
AU - Anantpinijwatna, Amata
AU - Kang, Jeong Won
AU - Sales-Cruz, Mauricio
AU - Gani, Rafiqul
N1 - Publisher Copyright:
© 2015 Elsevier B.V.
PY - 2015
Y1 - 2015
N2 - Phase transfer catalyst (PTC) is used to transfer the desirable active form of an anion from the aqueous phase to organic phase where the reaction occurs. One of major challenges for process design of the PTC system is to establish a reliable thermodynamic model capable of describing phase behaviours of all components including water, organic solvents, inorganic salts, and the PTC. In this work, a new electrolyte model based on the KT-UNIFAC group contribution approach has been developed by adding the Debye-Hückel theory and a second virial coefficient-type term into the KT-UNIFAC model. The temperature-dependent parameters of the new model are introduced to improve the description of phase equilibria in temperature ranges between 273.15 and 373.15. K. The proposed model has been successfully applied to the predictions of phase behaviours of alkali halide aqueous solutions that are usually found in PTC systems, thereby, extending the application range of the PTC-system model. The solubility of PTC in organic solvents, which is a key factor for strategy of PTC and solvent selection, has been calculated using the e-NRTL-SAC model.
AB - Phase transfer catalyst (PTC) is used to transfer the desirable active form of an anion from the aqueous phase to organic phase where the reaction occurs. One of major challenges for process design of the PTC system is to establish a reliable thermodynamic model capable of describing phase behaviours of all components including water, organic solvents, inorganic salts, and the PTC. In this work, a new electrolyte model based on the KT-UNIFAC group contribution approach has been developed by adding the Debye-Hückel theory and a second virial coefficient-type term into the KT-UNIFAC model. The temperature-dependent parameters of the new model are introduced to improve the description of phase equilibria in temperature ranges between 273.15 and 373.15. K. The proposed model has been successfully applied to the predictions of phase behaviours of alkali halide aqueous solutions that are usually found in PTC systems, thereby, extending the application range of the PTC-system model. The solubility of PTC in organic solvents, which is a key factor for strategy of PTC and solvent selection, has been calculated using the e-NRTL-SAC model.
KW - Electrolyte model
KW - Phase transfer catalyst
KW - PTC
KW - UNIFAC
UR - http://www.scopus.com/inward/record.url?scp=84940514443&partnerID=8YFLogxK
U2 - 10.1016/B978-0-444-63578-5.50112-2
DO - 10.1016/B978-0-444-63578-5.50112-2
M3 - Chapter
AN - SCOPUS:84940514443
T3 - Computer Aided Chemical Engineering
SP - 701
EP - 706
BT - Computer Aided Chemical Engineering
PB - Elsevier B.V.
ER -