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DESIGNING GREENER SOLVENTS
Citation:
Cabezas*, H C., P F. Harten*, AND M. R. Green. DESIGNING GREENER SOLVENTS. Shanley, A.M. (ed.), CHEMICAL ENGINEERING. Chemical Week Associates, 107(3):107-109, (2000).
Description:
Computer-aided design of chemicals and chemical mixtures provides a powerful tool to help engineers identify cleaner process designs and more-benign alternatives to toxic industrial solvents. Three software programs are discussed: (1) PARIS II (Program for Assisting the Replacement of Industrial Solvents), developed by USEPA and available from Technical Database Services, Inc.; (2) CAMD (Computer Aided Molecular Design) software from the Technical University of Denmark; and (3) Synapse computer aided molecular software from Molecular Knowledge Systems, Inc. The PARIS II model uses chemicals from the DIPPR database (Design Inst. for Physical Property Research) which provides physical properties of 1,635 chemicals, to look for single-component replacements. The CAMD software generates compounds of the desired type and screens them against given properties and constraints. Synapse software generates candidate chemical structures which are screened in a four-step methodology under user-specified restraints. Each of these simulation software programs help users to design greener solvents to minimize environmental impacts of industrial solvent use.