A Versatile Modeling Framework for Integrated Chemical Product Design

Abstract

Chemical products can be classified as single species, mixtures and/or blends, formulated and/or functional products, and chemicals-based devices. Each product class is represented by a suite of models representing different subclasses depending on the product function and/or application. In this work, a versatile modeling framework consisting of a collection of submodels (molecular structure, property, process, costing, pricing, economic, quality, sustainability, environmental, and performance) is presented. Each submodel has different versions, e.g., models with different complexity for a specific property and/or function. Also, together with an associated database and a model generation subsystem, new models can be created through data regression and machine-learning-based modeling. Subsequently, problem analysis and solution strategies are highlighted for different types of chemical product design problems, including single-species product (CAMD), blended product design (CAM(b)D-1), and single-phase formulated product design (CAM(b)D-2). Decomposing the product design problems into different subproblems and for each problem type, the models and an appropriate solution approach are applied to find feasible/promising products. The developed modeling framework has been incorporated into a chemical product design software tool, ProCAPD, along with an extended database and a library of product design templates. The application of ProCAPD, together with the versatile modeling framework, is highlighted through several case studies.