Abstract—The Diels-Alder reaction of anthracene and 4-phenyl1-1, 2, 4-triazoline-3, 5-dione (PTAD) in gas expanded solvents is studied in this work. The aim is to develop a computational tool to guide and aid engineers to implement systematic methods for integrated design of chemical process and reaction solvent. A methodology to identify the optimal solvent as well as the optimal mixture composition is presented. The preferential solvation model is used to predict the mixture properties of the solvent candidates: acetone, acetonitrile, and methanol. The model includes some parameters to be estimated using experimental data from the literatures. Aspen Plus and MATLAB are used as tools to perform simulation and estimation using Levenberg-Marquardt algorithm, respectively. Finally, a feasible simulated process which includes the results obtained from the estimation is proposed for this specific reaction. This work demonstrates an integration between model identification using experimental data and computer-aided process design.
Index Terms—Gas-expanded liquid solvent, solvatochromic parameter, Diels-alder reaction, preferential solvation model,model identification, process design.
Ekkaphong Sangla-iad and Suksun Amornraksa are with the Department of Mechanical and Process Engineering, The Sirindhorn International Thai-German Graduate School of Engineering, King Mongkut's Universityof Technology North Bangkok, Bangkok, Thailand (e-mail: mon_pet16@hotmail.com, suksuna@kmutnb.ac.th).
Danan S. Wicaksono is with the AVT - Process Systems Engineering, RWTH Aachen University, Aachen, Germany (e-mail:Danan.Wicaksono@avt.rwth-aachen.de).
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Cite: Ekkaphong Sangla-Iad, Suksun Amornraksa, and Danan S. Wicaksono, "Computer-Aided Integrated Design of Chemical Process for Diels-Alder Reaction," International Journal of Chemical Engineering and Applications vol. 3, no. 6, pp. 385-390, 2012.
