A novel algorithm for molecular synthesis using enhanced property operators

Abstract

Traditionally process design and molecular design have been treated as two separate problems, with little or no feedback between the two approaches. Introduction of the property integration framework has allowed for simultaneous representation of processes and products and established a link between molecular and process design from a properties perspective. Utilizing this methodology enables identification of the desired properties by targeting the optimum process performance without committing to any components. The identified property targets can then be used as inputs for solving a molecular design problem. Earlier works have extended the property integration framework to include group contribution methods (GCMs) for solving the molecular design problem. In this work, second order estimation of GCM has been combined with the first order estimation of GCM using the property clustering methodology in order to increase the accuracy of the property predictions. An algebraic approach has been developed utilizing second order groups built from first order groups subject to the constraints of overlapping. The advantage of using an algebraic approach is that it can handle any number of molecular groups and/or properties and can generate all possible compounds within the required range of properties. The most significant aspect of the aforementioned method is that both the application range and reliability of the molecular property clustering technique are considerably increased by incorporating second order estimation. This contribution will illustrate the developed methods and highlight their use through a case study.