论文信息 - Computer-aided Framework for Design of Pure, Mixed and Blended Products

Computer-aided Framework for Design of Pure, Mixed and Blended Products

Abstract This paper presents a framework for computer-aided design of pure, mixed and blended chemical based products. The framework is a systematic approach to convert a Computer-aided Molecular, Mixture and Blend Design (CAM b D) formulation, based on needs and target properties, into a mixed integer non-linear program (MINLP). The MINLP is sequentially solved through a decomposed optimization approach to solve the possibly large MINLP in a smaller set of sub-problems. The framework application is highlighted through a solvent design case study.

Lei Zhang | Rafiqul Gani | Stefano Cignitti

[1] Rafiqul Gani,et al. Chemical product design: challenges and opportunities , 2004, Comput. Chem. Eng..

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

[3] Rafiqul Gani,et al. Design of Formulated Products: A Systematic Methodology , 2011 .

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

[5] Ernest J. Henley,et al. Separation Process Principles , 1998 .

[6] Claire S. Adjiman,et al. Optimization Methods in CAMD – II , 2003 .

[7] Krist V. Gernaey,et al. A systematic methodology for design of tailor-made blended products , 2014, Comput. Chem. Eng..

[8] Rafiqul Gani,et al. Computer-aided molecular design with combined molecular modeling and group contribution , 1999 .

[9] R. Gani,et al. Automatic Creation of Missing Groups through Connectivity Index for Pure-Component Property Prediction , 2005 .

[10] Rafiqul Gani,et al. A New Decomposition-Based Computer-Aided Molecular/Mixture Design Methodology for the Design of Optimal Solvents and Solvent Mixtures , 2005 .