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Third place: Disconnectivity Graph of a Sulfate Ion

Lewis Smeeton
PhD student in the group of Professor Roy Johnston


The image is a disconnectivity graph of a sulfate ion surrounded by twelve water molecules. A disconnectivity graph contains information regarding the possible ways in which water molecules can be co-ordinated about the sulfate ion (the images at the bottom are of the five lowest-energy configurations of waters about the sulfate ion), and how easily they can interconvert between one another. It is a very useful diagnostic tool for the computational chemist, providing insight to both the kinetics and thermodynamics of the system of interest.

The disconnectivity graph is a good example of how raw data itself can be beautiful, with each branch and node corresponding directly to a measurable property of the system, and mimics the structure of Milan Cathedral.