Simultaneous Synthesis and Design of Novel Chemicals and Chemical Process Flowsheets

Abstract This work introduces a framework for the simultaneous molecular design and process synthesis. The methodology integrates previous efforts in molecular design with a systematic reaction-separation synthesis scheme. The framework allows promising process design options and solvent candidates to be simultaneously screened with the use of stochastic search techniques. The simultaneous exploitation of the global systems trade-offs can offer major advantages over the conventional sequential approach of addressing the molecular design and the process design problems in isolation. A case study is presented to illustrate the use of the synthesis framework.

[1]  Aage Fredenslund,et al.  Vapor-liquid equilibriums by UNIFAC group contribution. Revision and extension. 2 , 1982 .

[2]  Aage Fredenslund,et al.  Group‐contribution estimation of activity coefficients in nonideal liquid mixtures , 1975 .

[3]  Antonis C. Kokossis,et al.  On the development of novel chemicals using a systematic synthesis approach. Part I. Optimisation framework , 2000 .

[4]  R L Fournier.  Mathematical model of extractive fermentation: Application to the production of ethanol , 1986, Biotechnology and bioengineering.

[5]  Efstratios N. Pistikopoulos,et al.  Optimal design of solvent blends for environmental impact minimization , 1999 .

[6]  Eugénia A. Macedo,et al.  Vapor-liquid equilibriums by UNIFAC group contribution. Revision and extension. 3 , 1983 .

[7]  Luke E. K. Achenie,et al.  A CAPD approach for reaction solvent design , 2001 .

[8]  Efstratios N. Pistikopoulos,et al.  Optimal solvent design for environmental impact minimization , 1998 .

[9]  Aage Fredenslund,et al.  Vapor−Liquid Equilibria by UNIFAC Group Contribution. 6. Revision and Extension , 1979 .

[10]  Antonis C. Kokossis,et al.  Scoping and screening complex reaction networks using stochastic optimization , 1999 .

[11]  Esteban A. Brignole,et al.  Computer‐aided molecular design of solvents for separation processes , 1994 .

[12]  Antonis C. Kokossis,et al.  On the development of novel chemicals using a systematic optimisation approach. Part II. Solvent design , 2000 .

[13]  Aage Fredenslund,et al.  UNIFAC parameter table for prediction of liquid-liquid equilibriums , 1981 .

[14]  Patrick Linke,et al.  A novel superstructure and optimisation scheme for the synthesis of reaction-separation processes , 2000 .

[15]  Rafiqul Gani,et al.  Design of environmentally benign processes: integration of solvent design and separation process synthesis , 1999 .