An Algebraic Property Clustering Technique for Molecular Design

The introduction of the property integration framework has enabled representation of processes and products from a properties perspective. The framework enables identification of the desired component properties by targeting optimum process performance without committing to any components during the solution step. To provide a unifying methodology for handling both process and molecular design problems, the property integration framework was extended to include Group Contribution Methods (GCM) to enable prediction of physical properties from structural information. In our previous work, the framework was limited to handling problems that could be adequately described using only three properties. In this contribution, an algebraic approach is presented that enables solution of problems requiring multiple properties, thus expanding the application range of the molecular property clustering technique.