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.

 

Reference

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

 

Keywords:

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