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

技术支持工程（BRIGE）的扩大参与研究启动补助金将支持设计，实施和验证一个创新的框架，用于开发为复杂反应流的计算流体动力学模拟量身定制的化学模型。该研究计划将（1）设计和实施一种结合反应网络分析和模型优化的策略，以生成最佳且同时满足精度和计算成本要求的化学方案，如用户的应用和可用资源所示，（2）将该方法与传统的化学模型开发技术进行基准测试，（3）将所得到的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（CFD）中建立模型开发与实际性能之间的有效反馈机制，以实现进一步的算法改进。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。 在这种情况下，拟议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最近取得的杰出进展之间的实际联系。特别是，这项研究提供了一条前进的道路，以解决普遍存在的问题，在计算流体力学，研究人员和工程师都面临的，找到适合特定应用和计算资源的化学模型。将建立强有力的教育工作，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的形式是本科水平的课程材料开发，并通过一个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，将启动外展活动，以专门吸引和留住妇女在能源科学高级课程与强大的高性能计算（HPC）组件。我们的具体目标是（1）在本科阶段引入一系列实践计划，直接受到我们研究活动的启发，以改变女性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，以及学年个人研究项目，提供HPC和能源方面的本科研究和指导机会，（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率和调查，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。这项研究已经通过工程征集中的扩大参与研究启动赠款资助，这是工程教育和中心部门工程项目扩大参与的一部分。

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.