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Kinetics Study of the Oxidation of Nitrogen-Containing Compounds by Multireference Second-Order Perturbation Theory and Multireference Coupled-Cluster Theory

EMSL Project ID


The multireference coupled cluster methods are used to describe the kinetics of the oxidation of nitrogen-containing compounds. Highly accurate ab-initio methods are needed to describe reaction of the OH radical with energetic fuel molecule, where small or negative energy barriers and the accuracy of calculated rate coefficient greatly depends on the proper description of electron correlation effects for both the inner and outer transition states. The MRCC calculations will be perfromed for various model spaces and basis set functions. The main goal of this project is to develop detailed kinetic mechanisms so that the ignition delay times of practical energetic fuels can be predictive for selecting promising energetic fuels in advanced propulsion applications.

Project Details

Start Date
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Principal Investigator

Karol Kowalski
Pacific Northwest National Laboratory

Team Members

Jeffrey Hammond
Intel Corporation

Related Publications

Bhaskaran-Nair K, W Ma, S Krishnamoorthy, O Villa, HJJ van Dam, E Apra, and K Kowalski. 2013. "Multi-reference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems." Abstract submitted to American Chemical Society Fall Meeting 2013, Indiannapolis, IN. PNNL-SA-94554.
Sun H, K Kowalski, K Bhaskaran-Nair, and CK Law. 2013. "Kinetics Study of Reaction CH3N?NH2 + OH by Multireference Second-Order Perturbation Theory and Multireference Coupled-Cluster Theory." Abstract submitted to 8th US National Combustion Meeting, Park City, UT. PNNL-SA-93401.