The application of molecular modelling tools to problems in energy security

Presented by: Dr. Neil Henson, Pacific Northwest National Laboratory – Chemistry of Nuclear Materials Group

The use of molecular modelling methods in combination with experimental data can be an important tool for gaining understanding of the underlying fundamental chemical processes responsible for many observable macroscopic effects.  This will be illustrated with several examples of our work in the general topic area of energy security including heterogeneous catalysts for fuel cells, chemical energy storage, materials for supercapacitors and the use of deflagation molecules for materials synthesis.