Computations of three dimensional, atomistic representations of amorphous materials with cyclic structures can offer information to rapidly characterize material properties over a range of formulations.  A recent study of the relationship between graph and Cartesian structure was inconclusive for molecules without cyclic structures.  It is thought that cyclic structures will provide a central core to the molecular fragment that would be represented as most central in a graph representation.  This study will consider the relationships between the graphs and generated atomistic structures of the core and hair-like extensions of the core with the goal to characterize the surface of molecular fragments.

Relationships between graphs and atomic positions for generated 3D amorphous molecular fragments with cyclic structure

244th National Meeting (2012)

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