Kinetics at the Combustion Research Facility

Research Highlights

High Pressure Combustion Chemistry

In a joint effort with Argonne National Laboratory, a theoretical and experimental project is underway that explores the physical and chemical effects of high pressure environments on the fundamental kinetics of combustion. The BES-funded Argonne-Sandia Consortium on High-Pressure Combustion Chemistry (co-PIs: Stephen J. Klippenstein and Craig A. Taatjes) supports the efforts of 13 chemists at Argonne and Sandia. (Taatjes, Jasper, Osborn, Sheps, Zádor)

Theory^‡

We are developing massively parallel direct dynamics trajectory and kinetics codes, improved transition state theory methods, and predictive methods for collisional energy transfer and spin-forbidden chemistry. These efforts involve the calculation of numerous temperature- and pressure-dependent rate coefficients for a range of elementary reactions as we try to identify the most significant sources of uncertainty in our theoretical methods. (Zádor and Jasper)

Autoignition Chemistry

The kinetics of autoignition chemistry, including work from the CRF, was recently reviewed (Prog. Energ. Combust. 37, 371 (2011)). (Taatjes and Zádor)

Automated Kinetics

We are automating some aspects of the kinetics calculations, including structural searches for reactants, wells and transition states and easy interfacing with available software. (Zádor)

News