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.

1139338IHMEWITH随着能源需求和环境问题的迅速增长，先进燃烧技术和替代燃料的利用正在引起人们的关注。但是，与这些新兴的能源转换策略相关的是，对系统表征在宏观级别上表征所需的反应速率，运输特性和其他本构关系的准确信息的需求越来越多。 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.在这种HMM成立中，宏观模型由质量，动量，能量和物种的保护方程描述，以及构成关系，反应速率和其他宏观量的不完整或不可靠的数据，可以从详细的原子模型中评估。为了证明这种方法的潜力，考虑了一个规范的燃烧问题。为了促进HMM的成功应用，与微型桥接操作员的严格定义相关的基本科学问题将在本研究中系统地解决微型麦克罗耦合以及HMM模型复杂性的必要降低。如果成功，则提出的探索性研究计划可以对复杂燃烧系统进行整体研究，并消除对本构型关系不完整和不可靠信息的依赖性。解决降低计算模型复杂性的算法开发对于使HMM应用于复杂的燃烧问题至关重要。从更广泛的角度来看，这项对HMM模型的研究是一般的，可以应用于广泛的工业问题，包括催化过程，流动性床中的燃烧，表面氧化以及有关这些研究的详细化学机制和其他组成关系的信息的其他问题，这些研究不可用。这项研究的广泛影响来自于对化学研究和组合过程的改进，这是对化学研究的改进，这些研究的实验和构造实验。该研究计划紧密整合了教育和外展活动。具体而言，燃烧和推进的课程将由替代能源系统的讲座补充。此外，本科生的研究活动将在学年和夏季组织。在这些研究活动中，学生将研究与可持续能源产生有关的主题，并解决有关基本热力学和燃烧物理学的基本方面。