Abstract
Abstract
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.
Original language | English |
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Title of host publication | Proceedings of the 25th European Symposium on Computer Aided Process Engineering |
Editors | Krist V. Gernaey, Jakob K. Huusom, Rafiqul Gani |
Volume | 37 |
Publisher | Elsevier |
Publication date | 2015 |
Pages | 701-706 |
DOIs | |
Publication status | Published - 2015 |
Event | 25th European Symposium on Computer Aided Process Engineering : 12th International Symposium on Process Systems Engineering - Copenhagen, Denmark Duration: 31 May 2015 → 4 Jun 2015 http://www.pse2015escape25.dk/ |
Conference
Conference | 25th European Symposium on Computer Aided Process Engineering |
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Country/Territory | Denmark |
City | Copenhagen |
Period | 31/05/2015 → 04/06/2015 |
Internet address |
Series | Computer Aided Chemical Engineering |
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ISSN | 1570-7946 |