Computer-aided Framework for Design of Pure, Mixed and Blended Products

Design of novel chemical products with process and application considerations is an emerging topic in thefield of chemical and biochemical engineering. Methods, such as Computer Aided Molecular Design(CAMD) [1] and Computer-aided Mixture and Blend Design (CAMbD) [2], provide the possibility of designing such products. However, these product design problems can quickly become large and difficult, if not infeasible, to solve through mathematical optimization. In addition, considerations of process,application, special product attributes, economic feasibility, environmental and sustainability metrics that must be included in today’s product designs, consequently makes the problem harder to mathematically formulate and to solve.In this work, a framework for computer-aided design of pure, mixed and blended chemical products hasbeen developed. The framework is a systematic approach to formulate and solve CAMbD problems throughfour sequential steps. In the first step, the needs, target properties and product type are defined. In the second step, the CAMbD is formulated together with objectives and process/application model. In the third step,the formulation is then converted into a mixed integer non-linear program (MINLP). In step four, theMINLP is directly solved (if possible) or sequentially solved through a decomposed optimization approach.The decomposed approached can solve a large MINLP by decomposing it into a smaller set of sub-problems.The framework application is highlighted through a solvent design case study.