Computer Aided Technique for Pollution Prevention and Treatment

A framework for the identification of environmentally benign and alternative solvents is presented. The methodology for solvent design and selection contains on multiple stages: 1. problem formulation, 2. constraint selection, 3. candidate identification, 4. verification and final selection. The candidate identification step can be performed using a database search method or a Computer Aided Molecular Design (CAMD) approach. A multi level CAMD method capable of generating a selection of candidates meeting the required specification without suffering from combinatorial explosion is presented and the entire framework is illustrated with a case study. The case study identifies alternative solvents for Oleic acid methyl ester as replacements for Ethyl ether and Chloroform.