Abstract
This chapter presents the class of CAMD methods that is characterized as generate and test methods. At the macroscopic properties level, these types of methods were first developed for solvent selection and design. The chapter discusses only the method based on groups as building blocks. The elements of a CAMD technique can be divided into algorithmic stages, dealing with the generation of molecules, and testing of generated molecules—that is, (1) the “generate” or molecular synthesis stage and (2) the “test” or molecular evaluation stage. The UNIFAC groups with free-attachments (or bonds) have one or more attachments for combination among themselves. The chapter describes the attachment combination properties for the synthesis of paraffinic, aromatic, and cyclic solvents. Solvent-based separation problems are also discussed. A separation operation requires specific values or ranges of solvent properties for each particular application. When selecting a solvent for liquid extraction, it is important to consider all the separating operations involved in the liquid extraction process: (1) solvent extractor, (2) raffinate removal from extract, (3) solute purification, and (4) solvent recovery column. Ethanol recovery and dehydration by distillation and azeotropic distillation is very energy intensive.
Published Version
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