CAREER: Enabling fuel design and optimization: a comprehensive approach to capture multi-component chemistry effects in large-scale combustion simulations of complex fuels

1653609 pepiot液体燃料燃烧是许多人类活动的核心，最重要的是运输，预计在可预见的未来仍将如此。然而，由于替代燃料和生物衍生燃料的引入，燃料格局正在发生巨大变化。这一变化为设计更高效的燃料混合物提供了新的机会，用于先进的燃烧技术，并有助于减轻燃烧对环境的影响。该项目将开发一种综合方法来理解、模拟并最终利用燃烧过程中燃料分子成分之间的相互作用，其长期目标是更好地控制燃烧化学过程，并探索替代发动机的概念。这项工作的核心成果是：1)我们在燃烧系统数值模拟中可靠地捕获和分析复杂化学过程的能力上取得了重大飞跃；2)包含实用化学工具的开源软件包，以最大限度地影响计算流体动力学社区；3)计算科学与工程（CSE）的新社区课程。后一种努力在增加计算工程职业性别多样性方面面临已知的关键障碍，从而直接影响该领域年轻专业人员的数量，并解决CSE中程序员的重要但目前未满足的需求。提出的研究和教育计划旨在大幅提高对湍流反应系统大规模模拟中多组分化学效应的理解状态。这将通过以下方式实现：1)利用受实验同位素标记启发的创新跟踪能力来表征和量化燃烧模拟过程中特定化学物种的相互作用；2)开发自动化学模型还原的新范例，以解决当前多组分系统方法的局限性；3)将复杂流动模拟结果的反馈集成到多组分动力学网络分析和模型简化中。该方法将通过使用模拟研究掺杂火焰中化学相互作用的作用来证明。研究工作将成为开发和部署CFD专家培训计划的主要平台，使他们能够熟练地创建和评估根据其特定需求量身定制的减少化学模型的优势和局限性。这些努力也将是发展创新的以社区为基础的课程和指导网络的核心，使学生在课程的早期就参与科学计算研究和活动，目标群体是对学生特别是女孩对计算项目和职业的偏好影响最大的年龄组。

1653609 PepiotLiquid fuel combustion is central to many human activities, most importantly transportation, and is expected to remain so in the foreseeable future. However, the fuel landscape is drastically changing due to the introduction of alternative and bio-derived fuels. This change provides new opportunities to design more efficient fuel blends for advanced combustion technologies, and help mitigate the environmental impact of combustion. This project will develop an integrated approach to understand, model, and eventually leverage interactions between fuel molecular components during combustion, with the long-term goal to enable a better control of the combustion chemistry process and explore alternative engine concepts. The central outcomes of this effort are 1) a significant leap forward in our ability to reliably capture and analyze complex chemical processes in numerical simulations of combustion systems, 2) an open-source software package containing practical chemistry tools to maximize impact on the Computational Fluid Dynamics community, and 3) a new community-based curriculum in Computational Science and Engineering (CSE). The latter effort confronts known key barriers in increasing gender diversity in computational engineering careers, thereby directly impacting the number of young professionals in the field, and addressing the significant, yet currently unmet, needs for programmers in CSE.The proposed research and education program aims at drastically improving the state of understanding of multi-component chemistry effects in large-scale simulations of turbulent reactive systems. This will be accomplished by 1) using innovative tracking capabilities inspired by experimental isotopic labeling to characterize and quantify specific chemical species interactions during combustion simulations, 2) develop new paradigms for automatic chemical model reduction to address the observed limitations of current methods for multi-component systems, and 3) enable feedback from complex flow simulation results to be integrated in multi-component kinetics network analysis and model reduction. The methodology will be demonstrated by investigating the role of chemical interactions in doped flames using simulations. The research efforts will serve as the main platform to develop and deploy a training program for CFD experts to become proficient in creating and assessing the strengths and limitations of reduced chemical models tailored to their specific needs. Those efforts will also be central to the development of an innovative community-based curriculum and mentoring network to involve students in scientific computing research and activities very early in the curriculum, targeting the age groups shown to influence the most the predilection of students, especially girls, for computational projects and careers.