BRIGE: New Paradigms in compact Chemical Model Development for Large-Scale Reactive Flow Simulation: A Research and Education Program

Cornell University, Ithaca NY

Investigators

Abstract

Technical description This Broadening Participation Research Initiation Grant in Engineering (BRIGE) will support the design, implementation, and validation of an innovative framework for the development of chemical models tailored for Computational Fluid Dynamic simulations of complex reactive flows. This research program will (1) devise and implement a strategy combining reaction network analysis and model optimization to generate chemical schemes that optimally and simultaneously satisfy accuracy and computational cost requirements, as dictated by the user's application and available resources, (2) benchmark this approach against conventional chemical model development techniques, (3) apply the resulting tools to the modeling of practical transportation fuels combustion, and (4) establish an effective feedback mechanism between model development and actual performances in Computational Fluid Dynamics (CFD) to enable further algorithm improvements. Broader significance and importance Novel energy conversion technologies show an increased sensitivity to the chemical kinetics and their interaction with flow dynamics, a trend that has to be carefully considered to enable computational design of these systems in the near future. In this context, the proposed research and education program aims at establishing a practical connection between the recent outstanding progress made in fundamental molecular chemistry, computer power, and CFD. In particular, this research provides a path forward to address the ubiquitous issue in CFD, faced by researchers and engineers alike, of finding chemical models appropriate for specific applications and computational resources. A strong educational effort will be established to raise awareness of the benefits and limitations of using low-order chemistry description in CFD. This effort initially will take the form of undergraduate-level course material development, and large-scale dissemination of models and training material through a dedicated online platform. Broadening participation activities Coincidently with our research and general education program, outreach activities will be initiated to specifically attract and retain women in advanced curriculum in energy sciences with strong high-performance computing (HPC) components. Our specific goals are to (1) introduce a series of hands-on initiatives at the undergraduate level, directly inspired by our research activities, to transform the outlook female students have on large scale computing technologies in the context of energy science, (2) provide undergraduate research and mentoring opportunities in HPC and energy through summer internships with industrial collaborators, and academic year individual research projects, and (3) create a strong online presence and a sustainable networking infrastructure at the national level through active participation at selected events and conferences. The success of our broadening participation activities will be quantified through events attendance and surveys, class enrollment numbers and feedback, and the use of Google Analytics to track online impact. This research has been funded through the Broadening Participation Research Initiation Grants in Engineering solicitation, which is part of the Broadening Participation in Engineering Program of the Engineering Education and Centers Division.