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.

 

key words

Chemical reactions; Reaction rates; Reaction mechanisms; Surface chemistry; Detonation; Combustion; Photocatalysis; Energetic materials; Nitrogen-rich fuels; Metal-semiconductor interfaces; Metal-oxide interfaces; Ceramics; Molecular dynamics; Transition state theory; Density functional theory; Coupled cluster theory; Reactive forcefields; QM/MM; Density embedding; Mesoscale models;

Citizenship:  Open to U.S. citizens and permanent residents

Level:  Open to Postdoctoral applicants

Additional Benefits

Relocation

Awardees who reside more than 50 miles from their host laboratory and remain on tenure for at least six months are eligible for paid relocation to within the vicinity of their host laboratory.

Health insurance

A group health insurance program is available to awardees and their qualifying dependents in the United States.