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Opportunity at Naval Research Laboratory (NRL)

Simulations of Chemical Reactions in Materials

Location

Naval Research Laboratory, DC, Chemistry

RO# Location
64.15.15.B2728 Washington, DC 203755321

Advisers

name email phone
Igor V Schweigert igor.schweigert@nrl.navy.mil 202.767.2160

Description

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.

 

Keywords:
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;

Eligibility

Citizenship:  Open to U.S. citizens and permanent residents
Level:  Open to Postdoctoral applicants

Stipend

Base Stipend Travel Allotment Supplementation
$87,198.00 $3,000.00
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