Description: To be useful for computational combustor design and analysis using tools like the National Combustion Code (NCC), low-dimensional chemical kinetic mechanisms for modeling of real fuel combustion chemistry must be sufficiently compact so that they can be utilized in multi-dimensional, multi-physics, reacting computational fluid dynamics (CFD) simulations. Despite advances in CFD-appropriate kinetic mechanism reduction for kerosene-range fuels, significant combustion property variation among current and prospective certified fuels remains a challenge for meaningful CFD-advised design of high pressure, low-emissions combustors. The proposed project will leverage Princeton's ongoing work in aviation fuel surrogate formulation and modeling as well as kinetic mechanism development for emissions and high pressure combustion to produce and demonstrate a meta-model framework for automated generation of fuel-flexible compact chemical kinetic mechanisms appropriate for 3-D combustion CFD codes. Phase I will demonstrate the novel meta-model approach by providing compact kinetic mechanisms for both a "typical" Jet A/JP-8 (POSF-4658), as well as a synthetic paraffinic kerosene (SPK) derived from natural gas (POSF 4734). Phase II of this proposed work would generalize the Phase I results to span the combustion property parameter space relevant to both conventional and next-generation alternative aviation fuels. The commercial product foreseen from this SBIR program is a stand-alone, novice-friendly real fuel kinetic mechanism generator software package that can interface with commercially-available computational fluid dynamics (CFD) codes. Potential customers may include the companies supplying ANSYS, CFD-ACE+, or COMSOL, as well as industrial users with proprietary in-house codes. Tools to yield compact real fuel kinetic models has similar broad appeal for computational simulations in automotive, aerospace (both defense and civilian), and marine propulsion industries.

Benefits: The Technical Objectives presented in this Phase I proposal directly address a topic in the NASA SBIR solicitation for low emissions/clean power aircraft combustors. The "compact" low-dimensional chemical kinetic mechanisms proposed for modeling of real aviation fuel combustion chemistry will support physics-based CFD development of next-generation engines such as those employing lean direct injection (LDI) technology. Reacting flow simulation platforms like NASA's National Combustion Code (NCC), as well as ANSYS, KIVA, and OpenFOAM, require mechanisms sufficiently compact so as to be tractable for multi-dimensional, multi-physics, CFD simulations, but which also preserve the predictive fidelity of more detailed kinetic mechanisms. Importantly, the present framework permits the consideration of a variety of real fuels, including alternative fuels derived from a variety of non-petroleum resources. Evaluation of such alternative fuels is among the major NASA research thrusts under the general topic of propulsion.

The commercial product foreseen from this SBIR program is a stand-alone, novice-friendly real fuel kinetic mechanism generator software package that can interface with commercially-available computational fluid dynamics (CFD) codes. Accordingly, potential customers may include the companies supplying ANSYS, CFD-ACE+, or COMSOL, as well as industrial users with proprietary in-house codes. Application of compact real fuel kinetic models has broad appeal to automotive, aerospace, and marine propulsion industries, both for civilian and DoD applications.