OptCAMD: An optimization-based framework and tool for molecular and mixture product design

Abstract

Chemical product design determines the structure and constitution of products that satisfies all desired properties and functions. Molecular products are usually employed as the main active ingredient, or manipulated to obtain a specific function for chemical-based products, while mixtures are one of the most widely used chemical products. Therefore, the design of molecular and mixture products is the foundation of all chemical product design problems. In this paper, the development of an optimization-based framework for molecular and mixture product design is presented. The design work-flow consists of three steps involving preliminary design, CAMD (Computer Aided Molecular-Mixture Design), as well as product evaluation and verification. In the preliminary design step, the product attributes are collected and converted into a set of desired physico-chemical properties with associated targets to formulate the CAMD problem. In the CAMD step, an optimization-based mathematical programming model is established and solved to generate feasible molecules and/or mixtures together with optimal product candidates. In the product evaluation and verification step, final selection of the optimal chemical product is made based on evaluation of in-use product performance attributes and additional properties not included in the CAMD step. The three steps have been implemented within a molecular-mixture design toolbox called “OptCAMD”, which is integrated in ProCAPD, a versatile tool for chemical product design and evaluation. Case studies highlighting different aspects of OptCAMD involving the design of various types of chemical products are presented.