Optimal (Solvent) Mixture Design through a Decomposition Based CAMD methodology

摘要

Computer Aided Molecular/Mixture design (CAMD) is one of the most promising techniques for solvent design and selection. A decomposition based CAMD methodology has been formulated where the mixture design problem is solved as a series of molecular and mixture design sub-problems. This approach is able to overcome most of the difficulties associated with the solution of mixture design problems. The new methodology has been illustrated with the help of a case study involving the design of solvent-anti solvent binary mixtures for crystallization of Ibuprofen.