NRC Research Associate Programs
Fellowships Office
Policy and Global Affairs

Participating Agencies

  sign inOpen Printer View

Opportunity at Air Force Research Laboratory (AFRL)

Computational Modeling of Properties and Reactivity for Rocket Propulsion Applications


Aerospace Systems Directorate, RQ/Rocket Propulsion Division

RO# Location
13.30.12.B8140 Edwards Air Force Base, CA 93524


name email phone
Jeffrey D Mills 661.275.5798


This research deploys molecular dynamics (MD) and quantum chemistry (QC) in the study of reacting flows important in missile and rocket applications. These calculations seek to explain and predict the unique characteristics of combustion under the extreme conditions of state-of-the-art and future propulsion devices. Chemical systems of interest include oxidation of small model hydrocarbons, as well as larger molecules more representative of real fuels. Nonreactive MD will be used to give insight into the relevant physical conditions and the stochastic exploration of aggregate surfaces by reactive MD will provide targets for high-level quantum-chemical calculation of novel reaction pathways and the transition barriers between species. Because of the expense of conventional QC in reactive simulations, some work using and developing unconventional or novel QC methods may be involved. A critically important resource for these studies is the high-performance-computing systems made available to DOD researchers through the High-Performance Computing Modernization Program.



Foster J, Miller RS: in High Pressure Processes in Chemical Engineering, edited by M. Lackner M. Process Engineering, Vienna: 2010, 53-75


Molecular dynamics; Quantum chemistry; Combustion; High-pressure properties; High-performance computers; Reactivity simulation;


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


Base Stipend Travel Allotment Supplementation
$76,542.00 $4,000.00

$3,000 Supplement for Doctorates in Engineering & Computer Science

Experience Supplement:
Postdoctoral and Senior Associates will receive an appropriately higher stipend based on the number of years of experience past their PhD.

Copyright © 2022. National Academy of Sciences. All rights reserved.Terms of Use and Privacy Policy