(491l) Simultaneous Process and Product Design Using a Property Based Algebraic Approach

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. The simultaneous approach involves solving two reverse problems. The first reverse problem identifies the property targets corresponding to the desired process performance. The second reverse problem is the reverse of a property prediction problem, which identifies the molecular structures that match the targets identified in the first problem. Property operator techniques are used to track properties in both process and molecular design problems. In this contribution, an algebraic technique has been developed for solving process and molecular design problems simultaneously. The developed algorithm merges the multiple source-sink process design problem and molecular design problem using higher order property operators to identify the molecules that meet the process performance defined in terms of properties. Group contribution methods are used to form the molecular property operators that will be used to track the properties. Since, both process and molecular property operators target the same optimum process performance, the set of inequality expressions can be solved simultaneously to identify the molecules that meet the ideal process performance. Since the approach is based on an algebraic formulation, any number of properties can be tracked simultaneously. This contribution will use a case study to highlight the principles of the developed methodology.