Simulations of Chemical Reactions in Materials
Simulations model chemical reactions in materials (energetic materials, photocatalysis, synthesis) to develop reaction rate models, supported by theory and experiments.
This grant is no longer accepting proposals
NRC Research Associateship Programs has archived this opportunity.
Funder: NRC Research Associateship Programs
Due Dates: February 1, 2025 | May 1, 2025 | August 1, 2025 | November 1, 2025
Funding Amounts: $99,200 stipend plus $3,000 travel allowance; relocation assistance and health insurance available; typical award duration 2-3 years.
Summary: Postdoctoral fellowship supporting molecular dynamics and transition state theory simulations of chemical reactivity in materials to develop reaction rate models, with applications in energetic materials, photocatalysis, and synthetic chemistry.
Key Information: Open to U.S. citizens and permanent residents holding a Ph.D. within the last 5 years; requires contacting a Research Adviser prior to applying.
Description
This fellowship opportunity at the Naval Research Laboratory (NRL) supports postdoctoral research focused on molecular dynamics simulations and transition state theory to study chemical reactivity in solids and at interfaces. The research aims to develop reaction rate models that connect elementary chemical reactions to observable material reactivity. Current research applications include:
- Decomposition and combustion of energetic materials under gigapascal (GPa) pressures
- Photocatalytic reactions at metal-semiconductor interfaces
- Optimization of wet-chemistry synthetic routes
The program encourages collaboration with theoretical mesoscale modeling groups and experimental material characterization teams to enhance research outcomes.
Key methodologies employed include first-principles calculations, reactive forcefield methods, density functional theory, coupled cluster theory, QM/MM approaches, and mesoscale modeling.
