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kCRF


People

Dave Chandler
chand@sandia.gov
925-294-3132
Chemical Dynamics

Nils Hansen
nhansen@sandia.gov
925-294-6272
Flame Chemistry and Diagnostics

Ahren Jasper (web)
ajasper@sandia.gov
925-294-6691
Theoretical Kinetics and
Chemical Dynamics

David Osborn
dlosbor@sandia.gov
925-294-4622
Spectroscopy and Chemical Mechanisms

Lenny Sheps
lsheps@sandia.gov
925-294-2927
High Pressure Chemistry

Craig Taatjes
cataatj@sandia.gov
925-294-2764
Elementary Reaction Kinetics of Combustion Species

Judit Zádor
jzador@sandia.gov
925-294-3603
Chemical Kinetics of Elementary Reactions


Kinetics at the Combustion Research Facility


The Combustion Research Facility's Chemistry Group is developing experimental and theoretical methods for discovering and characterizing the fundamental chemical kinetics of combustion. This page summarizes these efforts and provides a central location for distributing CRF kinetics codes and databases.

CRF / Combustion Chemistry Group / Combustion Kinetics


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

04/02/12

Serious science but also a lot of fun!
Entry video for the Flame Challenge .
Created by Guilhem Lacaze, Judit Zádor and Jens Prager.
Enjoy !

Alan Alda editorial in Science.

03/26-30/12 Mike Burke from Argonne National Laboratories is visiting us to work on problems related to kinetics at high pressures.
03/12-30/12 Sinead Burke from the National University of Ireland, Galway, is visiting us.
07/26/12 Ewa Papajak will join our team as a postdoc for Judit Zádor.
11/16/11 Tamás Turányi from the Eötvös University (Budapest, Hungary) visited our department and gave a BES seminar on parameter estimation in complex chemical kinetics systems. The abstract can be viewed here.
11/1/11 Judit Zádor is looking for an enthusiastic postdoctoral associate to work with her on theoretical chemical kinetics problems. For more details and to apply candidates should go to http://www.sandia.gov/careers/ and search for Job Opening ID: 639200.
10/31/11 CRF postdoc Subith Vasu (Taatjes) joins the Mechanical, Materials, and Aerospace Engineering Department at the University of Central Florida as an Assistant Professor.

Contact: ajasper@sandia.gov