Kinetics Study of the Oxidation of Nitrogen-Containing Compounds by Multireference Second-Order Perturbation Theory and Multireference Coupled-Cluster Theory
EMSL Project ID
47706
Abstract
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
2012-10-15
End Date
2013-10-27
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
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.