A conceptual model for chemical product design

Abstract

The fundamental principles of chemical product design and associated systematic tools, within a broad domain of chemical products including molecules, formulations, and devices, are still under development. In this article, we propose a simple and fundamental conceptual model that defines the chemical product design problem as the inversion of three central design functions: quality, property, and process functions. The classic iterative cycles of product design problems may be envisioned as alternating between inversion and evaluation of these three functions, or in other words alternating between synthesis and analysis of solutions. On top of the proposed basic structure of the overall design problem, we then discuss the formulation of some subproblems as optimization problems and describe some useful solution tools. Three application examples are provided, including a more detailed case of formulation of a pharmaceutical ointment. © 2014 American Institute of Chemical Engineers AIChE J, 61: 802–815, 2015

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“…[3][4][5][6] In research, much has been accomplished in advancing different aspects of product design, which include microeconomics, 7,8 design strategy, 9 design models, 10 and simultaneous product and process design. [8][9][10][11] In addition, a framework that captures the hierarchical, multidisciplinary, and multiscale nature of product design activities has been formulated. 12 Elements of the framework that include model-based methods, rule-based methods, tools, databases, and experiments have been identified or developed to handle different design tasks.…”