Computer aided molecular design: a novel method for optimal solvent selection

• Published in: Fluid phase equilibria Vol. 82; pp. 47 - 54
• Main Authors: Odele, O., Macchietto, S.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Amsterdam Elsevier B.V 1993; Elsevier Science
• Subjects: Chemistry; Exact sciences and technology; General and physical chemistry; group contribution; mixed-integer programming; molecular design; Solutions; Solvation. Solvent properties; molecular design; mixed-integer programming; group contribution

The task of selecting a solvent or solvent mixture with desirable combination of physical properties to meet the needs of specific applications, has largely been tackled using a combination of heuristics and costly experimental studies. This material selection problem is here formulated as the combi...