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

1653609液体燃料燃烧是许多人类活动的中心，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。这一变化为为先进燃烧技术设计更高效的混合燃料提供了新的机会，并有助于减轻燃烧对环境的影响。该项目将开发一种综合的方法来了解、建模并最终利用燃烧过程中燃料分子组分之间的相互作用，长期目标是能够更好地控制燃烧化学过程并探索替代发动机的概念。这一努力的主要成果是1)在燃烧系统的数值模拟中可靠地捕捉和分析复杂的化学过程的能力方面的重大飞跃，2)包含实用化学工具的开放源码软件包，以最大限度地影响计算流体动力学社区，以及3)计算科学与工程(CSE)的新的社区课程。后一种努力在增加计算工程职业中的性别多样性方面面临着已知的关键障碍，从而直接影响该领域的年轻专业人员的数量，并解决CSE对程序员的重大需求，但目前尚未得到满足。拟议的研究和教育计划旨在极大地改善对湍流反应系统大规模模拟中多组分化学效应的理解状况。这将通过以下方式实现：1)使用受实验性同位素标记启发的创新跟踪功能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)开发自动化学模型简化的新范例，以解决多组分系统当前方法的观察到的局限性；以及3)使复杂流动模拟结果的反馈能够整合到多组分动力学网络分析和模型简化中。该方法将通过模拟研究掺杂火焰中化学相互作用的作用来演示。这些研究工作将作为开发和部署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定制的简化化学模型的优点和局限性。这些努力也将是发展创新的以社区为基础的课程和辅导网络的核心，以便让学生在课程的早期就参与科学计算研究和活动，目标是被证明对计算项目和职业影响最大的年龄组，以及学生，特别是女孩对计算项目和职业的偏好。

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.