Morphology of mesoscale structures are of interest as formulators and materials scientists relate recipe details to macroscopic properties.  In the absence of analytical techniques to measure properties of short-lived intermediates or details in topology, computational techniques provide metrics of these mesoscale structures through statistical mechanics methods and molecular simulations of fragments of materials.  One metric of interest is the availability of functional groups at the surface of cross-linked networks resulting from condensation polymerization.  Bonchev et al. offers a scheme to compute the graphical center of these chemical structures.  But the link between the topological and Cartesian locations of these groups is unclear.  This work analyzes this relationship through the use of a computational tool we have developed to generate three dimensional atomistic structure for such fragments.  Locations of functional groups on nanometer-sized model fragments formed with different condensation polymerization reactions are analyzed and compared to graph centrality.

Comparison between Cartesian location and topological centrality in molecular fragments

243rd National Meeting (2012)

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