Advance a multiscale approach to collaborative reaction kinetic model development with emphasis on the kinetic foundation mechanism of H2/CO/C1-C4 hydrocarbons and oxygenates.
- A suite of theoretical tools and approaches ranging from electronic structure calculations (ab initio, density functional, and partly empirical), reaction rate theory calculations (including variational effects, anharmonicity, and quantum effects), kinetic modeling, uncertainty quantification and propagation, model reduction for turbulent flame simulations, test-drived with the foundation fuels chemistry and integrated in a way that can expedite the construction, validation, analysis, and dimensional reduction of chemical kinetic models to be used in developing systems that operate optimally and with reduced emissions using alternative/petroleum fuel blends in the near term and alternative (designer) fuels in the future.
- A reaction model, including the thermochemical and transport databases, for H2, CO, CH2O, CH3OH, CH4, C2H6, C2H5OH, C2H4, CH3CHO, C2H2, C3H8, C3H6, allene, propyne, n-C4H10, i-C4H10, 1-C4H8, 2-C4H8, i-C4H8 and 1,3-butadiene combustion, including low-temperature chemistry, from fuel-lean to moderately fuel-rich conditions, with well defined uncertainties and predictability.An evaluated combustion experiment database for the target fuels, including data collected in shock tubes, flow reactors, and laminar flames.
- Direct numerical simulation data for model validation in canonical configurations at moderate Reynolds numbers to understand ‘turbulence-chemistry’ interactions encountered under engine operating conditions using reduced H2/CO/C1-C4 hydrocarbon and oxygenate mechanisms.
- PDF and LES/PDF at high Reynolds number using reduced H2/CO/C1-C4 hydrocarbon and oxygenate mechanisms with the goal of validating the coupled turbulence-chemistry interactions and understanding the coupling of model uncertainties in turbulent flame simulations.
Relevance to Practical Fuel Combustion
- Serve as the combustion reaction model or the kinetic foundation for the combustion reaction models of conventional and alternative hydrocarbon fuels, including syngas, landfill gas, methanol, (bio)ethanol, liquefied natural gas (LNG), compressed natural gas (CNG), dimethyl ether (DME), etc.
Relevance to Other Thrusts
- Serve as the kinetic foundation for to the development of biodiesel and alcohol combustion mechanisms.