Simultaneous Solution of Process and Molecular Design Problems Using an Algebraic Approach

Abstract

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. Therefore, successful tracking of properties is the key in applying reverse problem formulation for integrated process and product design problems. In this contribution, an algebraic technique has been developed for solving process and molecular design problems simultaneously. The molecules are identified to meet the process performance defined in terms of 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 desired process performance. Since this approach is based on an algebraic algorithm, any number of properties can be tracked simultaneously.