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Thermodynamic Cartography

Posted by: Amanda Barnard

August 26, 2016

Practical structure/property relationships must be responsive to changes in the surrounding environment.

Thermodynamic Cartography is a theoretical method for the intelligent and systematic study of highly reactive nanoscale materials as a function of size, shape and chemical and thermal environment, to help predict ideal operating conditions and potential environmental impacts on performance.

Beginning with accurate electronic structure simulations and a simple phenomenological model, this approach draws on ab initio thermodynamics to develop environment/structure relationships that can be mapped to practical synthesis, storage and operating conditions.  Akin to a nanoscale phase diagram, these maps can be combined with the associated structure/property relationships to predict how changes in the environmental conditions can impact performance.

This model has already been used to predict the temperature/size-dependent catalytic activity of platinum nanoparticles, the temperature/size-dependent photocatalytic activity of titania in the presence of water vapour (which includes the anatase/rutile phase transformations), and the potential toxicity of anatase nanoparticles (based on the generation of reactive oxygen species, ROS) in the context of their use in sunscreens.

For more information, contact Dr Amanda Barnard.