Simulations of Chemical Reactions in Materials
Naval Research Laboratory, DC, Chemistry
Molecular dynamics simulations and transition state theory of chemical reactivity in solids and at interfaces are currently being pursued using a variety of first-principles and reactive forcefield methods. Results of these simulations are being used to develop reaction rate models that relate elementary chemical reactions to observable material reactivity. Current applications focus on decomposition and combustion of energetic materials at GPa pressures, photocatalytic reactions at metal-semiconductor interfaces, and optimization of wet-chemistry synthetic routes. These efforts are supported with interactions with theoretical (mesoscale modeling) and experimental (material characterization) research groups elsewhere.