COMPUTER-AIDED PRODUCT DESIGN - PROBLEM FORMULATIONS, METHODOLOGY ANDAPPLICATIONS

A general methodology for Computer Aided Product Design (CAPD) with sp ecified property constraints which is capable of solving a large range of problems is presented. The methodology employs the group contribut ion approach, generates acyclic, cyclic and aromatic compounds of vari ous degrees of complexity (including isomers) and size (including poly mers) and provides accurate and consistent estimation of properties. T he application range of the methodology has been enlarged and the vali dity of the predictions improved through the incorporation of a new gr oup contribution based method for estimation of properties. Also, with new problem formulations, it is possible to consider the formation of azeotropes and the miscibility of mixtures for the substitution of co mpounds, the design of polymers and the design of solvents for extract ion operations involving vapor-liquid equilibria (VLE), liquid-liquid equilibria (LLE), solid-liquid equilibria (SLE) and gas solubility. Fi nally, a computer program based on the extended methodology has been d eveloped and the results from five case studies highlighting various f eatures of the methodology are presented.