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RAP opportunity at Naval Research Laboratory     NRL

Simulations of Chemical Reactions in Materials


Naval Research Laboratory, DC, Chemistry

opportunity location
64.15.15.B2728 Washington, DC 203755321


name email phone
Igor V Schweigert 202.404.1687


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


Base Stipend Travel Allotment Supplementation
$94,199.00 $3,000.00
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