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This paper presents a new graphical approach for simultaneous process and molecular design (SPMD), in which elements from both areas can be considered at the same time and illustrative rules for designing the hybrid system can be derived. Traditionally, process design and molecular synthesis problems have been addressed separately, leading to sub-optimal results and a severe limitation of the degrees of freedom for the process design and for the molecule selection. In this work, a new, process-centered molecular design approach for material substitution through property-based integration and group contribution methods (GCMs) is introduced. The proposed methodology provides a consistent set of property-based visualization tools that are applicable for the process- and molecular-design tasks. These tools use the clustering concept to map the problem from the nonconserved property domain into the …