Environmentally benign solvent design by global optimization

Changes in environmental regulations have often resulted in the need to rep lace existing solvents with more environmentally benign substitutes. For ex ample, solvents such as 1,1,1, trichloroethane are being phased out within the next few years. In general, 'designer' compounds, which have desired pr operties, can be obtained with the help of computer-aided molecular design (CAMD) approaches. In recent years, the above product design problem has of ten been posed as a mathematical programming problem. In this framework, th e desired attributes of the compound are posed as performance objective and constraint functions. Nonlinear functions, such as those associated with s olubility parameter models seen in solvent design, can lead to multiple loc al solutions (i.e. optimization minima). For these cases, the failure to de sign the globally optimal compound (using a local optimization approach) ca n introduce a source of uncertainty. Thus, there is a need for global optim ization techniques in product design. To address this need, we have develop ed a new global optimization algorithm that exploits the structure of the C AMD formulation. We have used this algorithm to study the design of environ mentally benign solvents for surface cleaning applications in the printing industry. (C) 1999 Elsevier Science Ltd. All rights reserved.