ABSTRACT
ABST R AC T 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. In this contribution, an algebraic technique has been developed for solving process and molecular design problems simultaneously. The developed algorithm merges the existing algebraic techniques for process and molecular design problems and estimates the best molecule for a given process. The solution of the process design problem is achieved by solving a set of linear algebraic equality and inequality equations as a result of a constraint reduction approach. Group contribution methods are used to form molecular property clusters that are used to track properties. As both process and molecular property clusters target the optimum process performance, the inequality expressions can be solved simultaneously to identify the molecules that meet the desired process performance. Since the approach
CONTENTS
Introduction ......................................................................................................... 852 Property Clustering ........................................................................................... 852 Group Contribution Method for Property Estimation .................................854 Molecular Design Using Property Clustering ...............................................854
