EAGER: Development of a Heterogeneous Multiscale Model as Scale-Bridging Method for Chemically Reacting Systems

EAGER：开发异质多尺度模型作为化学反应系统的尺度桥接方法

• 批准号: 1347565
• 负责人: Matthias Ihme
• 金额: $ 5.99万
• 依托单位: Stanford University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-03-01 至 2014-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1347565&HistoricalAwards=false
• 关键词: EAGER; Development; Heterogeneous; Multiscale; Model

1139338IhmeWith the rapidly growing energy demand and environmental concerns, the utilization of advanced combustion technologies and alternative fuels is gaining increasing attention. However, associated with these emerging energy-conversion strategies is an increasing need for accurate and reliable information about reaction rates, transport properties, and other constitutive relations that are required for the system characterization on a macroscopic level. Since our current knowledge about these constitutive relations and rate coefficients primarily relies on experiments, a critical need exists to complement these studies with computational investigations that extend current modeling efforts and are able to fully account for the coupling between processes occurring on macroscopic and atomistic scales.The objective of this exploratory research program is the development of a heterogeneous multiscale method (HMM) for chemically reacting systems. In this HMM-formulation, the macroscopic model is described by the conservation equations for mass, momentum, energy, and species, and incomplete or unreliable data for constitutive relations, reaction rates, and other macroscopic quantities are evaluated from a detailed atomistic model. To demonstrate the potential of this approach, a canonical combustion problem is considered. To facilitate the successful application of HMM, fundamental scientific issues associated with the rigorous definition of scale-bridging operators for micro-macro coupling and the necessary reduction of the HMM model complexity will be systematically addressed in this research. If successful, the proposed exploratory research program enables the holistic investigation of complex combustion systems, and eliminates dependencies on incomplete and unreliable information about constitutive relations. Algorithmic developments addressing the reduction of the computational model complexity will be critical to enable the HMM application to complex combustion problems. More broadly, this research on the HMM model is general and can be applied to a wide range of industrial problems, including catalytic processes, combustion in fluidized beds, surface oxidation, and other problems for which information about detailed chemical mechanisms and other constitutive relations are not available.The broader impact of this research arises from the improved understanding about chemical kinetics and combustion processes, which will complement experimental investigations. The research program closely integrates education and outreach activities. Specifically, courses on combustion and propulsion will be complemented by lectures on alternative energy systems. In addition, research activities for undergraduate students will be organized during the academic year and the summer. In these research activities, students will work on topics related to sustainable energy generation and address fundamental aspects on basic thermodynamics and combustion physics.

1139338Ihme随着能源需求和环境问题的快速增长，先进燃烧技术和替代燃料的利用越来越受到关注。然而，与这些新兴的能量转换策略相关的是，越来越需要有关反应速率、传输特性以及宏观层面上系统表征所需的其他本构关系的准确可靠的信息。由于我们目前对这些本构关系和速率系数的了解主要依赖于实验，因此迫切需要通过计算研究来补充这些研究，从而扩展当前的建模工作，并能够充分解释宏观和原子尺度上发生的过程之间的耦合。该探索性研究计划的目标是开发用于化学反应系统的异质多尺度方法（HMM）。在此 HMM 公式中，宏观模型由质量、动量、能量和物质的守恒方程描述，并且根据详细的原子模型评估本构关系、反应速率和其他宏观量的不完整或不可靠的数据。为了证明这种方法的潜力，考虑了规范燃烧问题。为了促进 HMM 的成功应用，本研究将系统地解决与微宏观耦合的尺度桥接算子的严格定义以及必要的 HMM 模型复杂性降低相关的基本科学问题。如果成功，拟议的探索性研究计划将能够对复杂的燃烧系统进行整体研究，并消除对有关本构关系的不完整和不可靠信息的依赖。解决计算模型复杂性降低问题的算法开发对于使 HMM 应用于复杂的燃烧问题至关重要。更广泛地说，这项关于 HMM 模型的研究是通用的，可以应用于广泛的工业问题，包括催化过程、流化床燃烧、表面氧化以及其他需要详细化学机制和其他本构关系信息的问题。这项研究的更广泛影响源于对化学动力学和燃烧过程的进一步了解，这将补充实验研究。该研究计划将教育和推广活动紧密结合起来。具体来说，燃烧和推进课程将辅以替代能源系统讲座。此外，学年和暑假期间还将组织本科生研究活动。在这些研究活动中，学生将研究与可持续能源发电相关的主题，并解决基础热力学和燃烧物理学的基本问题。