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

这项扩大参与工程研究启动基金（bridge）将支持设计、实施和验证一个创新框架，用于开发为复杂反应流动的计算流体动力学模拟量身定制的化学模型。该研究项目将(1)设计并实施一种结合反应网络分析和模型优化的策略，根据用户的应用和可用资源，生成最优且同时满足精度和计算成本要求的化学方案；(2)将这种方法与传统的化学模型开发技术进行比较；(3)将所得工具应用于实际运输燃料燃烧的建模。(4)在计算流体动力学（Computational Fluid Dynamics， CFD）中建立模型开发与实际性能之间的有效反馈机制，从而进一步改进算法。更广泛的意义和重要性：新型能量转换技术显示出对化学动力学及其与流动动力学相互作用的敏感性增加，这一趋势必须仔细考虑，以便在不久的将来实现这些系统的计算设计。在此背景下，提出的研究和教育计划旨在建立基础分子化学，计算机能力和CFD方面最近取得的突出进展之间的实际联系。特别是，这项研究为解决研究人员和工程师都面临的CFD中普遍存在的问题提供了一条前进的道路，即寻找适合特定应用和计算资源的化学模型。将建立一个强大的教育工作，以提高人们对在CFD中使用低阶化学描述的好处和局限性的认识。这项工作最初将采取开发本科课程材料的形式，并通过专门的在线平台大规模传播模型和培训材料。扩大参与活动与我们的研究和通识教育计划相一致，我们将开展推广活动，专门吸引和留住妇女参加具有强大高性能计算（HPC）组件的能源科学高级课程。我们的具体目标是：(1)在本科阶段引入一系列实践活动，直接受到我们研究活动的启发，改变女学生在能源科学背景下对大规模计算技术的看法；(2)通过与工业合作者的暑期实习和学年个人研究项目，为HPC和能源领域的本科生提供研究和指导机会。(3)通过积极参与选定的活动和会议，在国家一级建立强大的在线存在和可持续的网络基础设施。我们扩大参与活动的成功将通过活动出席和调查、班级注册人数和反馈以及使用谷歌分析来跟踪在线影响来量化。这项研究是由工程教育和中心部的工程项目扩大参与计划的一部分，即工程项目扩大参与研究启动基金资助的。

Technical descriptionThis 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 importanceNovel 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 activitiesCoincidently 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.