Title: Computer — Aided synthesis of molecular mixtures and process streams
Abstract: This chapter discusses the computer-aided design of novel solvents to facilitate difficult separation processes. These materials can be pure or within mixtures of substances that decrease the affinity among the components of the process feed. The task is formulated as an optimization problem to generate superior alternatives according to a set of objectives and constraints. The optimization process takes the form of a stochastic search among different molecular configurations and their contributions in the screened solvent blends. The search is combined with available group contribution methods to predict the thermodynamic and environmental behavior of the designed materials. The method is employed to suggest the novel blends of entrainers to replace extraction solvents commonly used in the industry. In the synthesis framework, each design instance defines a problem state. The design instance is a solvent blend made up of various molecules in certain concentrations. The molecules are represented in terms of series of the molecular and composition vectors of functional groups. The optimization variables are subject to physical constraints on the feasibility of the representation vectors.
Publication Year: 2001
Publication Date: 2001-01-01
Language: en
Type: book-chapter
Indexed In: ['crossref']
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Cited By Count: 1
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