An Automated Process for Generation of New Fuel Breakdown Mechanisms
Abstract
The work performed by our research group over the last years aimed to develop an integrated and innovative computational approach for predicting reaction mechanisms for JP8 surrogate components. The modeling effort has integrated various computational tools to build chemical kinetic pathways, starting from the structure of the proposed fuel components and ending with a list of reactions pathways, rate constants, thermodynamic and transport data. Studies were conducted in several research areas, all of which were directed at meeting the overall project objectives. The chemistry of H abstraction reactions transport from various hydrocarbons was obtained using ab initio methods. Reaction class theory was applied to extend the knowledge obtained with quantum chemistry methods to large classes of reactions. Transport properties of n-alkane were determined using Molecular Dynamics simulations in conjunction with the Green-Kubo theory. The results have been integrated in the first generation of a jet fuel mechanism.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 28, 2009
- Accession Number
- ADA495348
Entities
People
- Angela Violi
Organizations
- University of Michigan