Identifying and resolving discrepancies in kinetic models of hydrocarbon combustion.

识别并解决碳氢化合物燃烧动力学模型中的差异。

• 批准号: 1403171
• 负责人: Richard West
• 金额: $ 14.08万
• 依托单位: Northeastern University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-07-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1403171&HistoricalAwards=false
• 关键词: Identifying; resolving; discrepancies; kinetic; models

1403171WestKinetic modeling of combustion chemistry has made significant progress. Dozens of recent models, which describe tens of thousands of reactions between thousands of intermediate species, are capable of explaining complicated combustion phenomena, allowing increasingly accurate engine simulations. However, these ever-proliferating published models are rarely compared with each other due to a lack of tools. A web-based teaching laboratory suitable for undergraduate chemical engineers will be developed, to introduce combustion science to a wider audience. As part of a summer Research Experiences for Teachers (RET) program a high school STEM teacher will help develop a web-lab for high schools and bring these ideas into the classroom. Several undergraduate and graduate students will gain research experience and training. Efforts will be made to recruit students of under-represented groups to fill these positions. The results will be presented at conferences, published in journals, and included in an interactive web-database.This project develops tools to help identify of chemical species in a kinetic model that facilitate comparison of models. The tools will be built upon the open-source Reaction Mechanism Generator (RMG) software. A web-based user interface will make it easy for users to import models to the database, and provide instant reward for doing so (the ability to check the model, fill in gaps, and merge with other models). The proposed work will massively reduce the barriers to converting detailed kinetic models into a machine-readable format with unambiguous and consistent species definitions. This will enable: (1) comparison between models, leading to more replicable science, (2) error identification, leading to higher quality data, (3) better rate estimates and a broader impact for mechanism generation software, and (4) wider use of process informatics tools. The unified database of all previous kinetic models will greatly assist progress in combustion modeling.

燃烧化学动力学建模取得了重大进展。最近的几十个模型描述了成千上万种中间物质之间的数万种反应，能够解释复杂的燃烧现象，使发动机模拟变得越来越精确。然而，由于缺乏工具，这些不断增加的已发布模型很少相互比较。将开发一个适合本科化学工程师的网络教学实验室，向更广泛的受众介绍燃烧科学。作为暑期教师研究经验（RET）项目的一部分，一名高中STEM教师将帮助为高中开发一个网络实验室，并将这些想法带入课堂。一些本科生和研究生将获得研究经验和培训。将努力招收代表性不足群体的学生来填补这些职位。研究结果将在会议上发表，在期刊上发表，并收录在交互式网络数据库中。本项目开发工具，以帮助识别化学物种的动力学模型，方便模型的比较。这些工具将构建在开源的Reaction Mechanism Generator （RMG）软件之上。基于web的用户界面将使用户能够轻松地将模型导入数据库，并为这样做提供即时奖励（检查模型、填补空白以及与其他模型合并的能力）。提出的工作将大大减少将详细的动力学模型转换为具有明确和一致的物种定义的机器可读格式的障碍。这将使：(1)模型之间的比较，导致更多可复制的科学，(2)错误识别，导致更高质量的数据，(3)更好的速率估计和对机制生成软件的更广泛的影响，以及(4)更广泛地使用过程信息学工具。所有以前的动力学模型的统一数据库将大大有助于燃烧建模的进展。

项目成果

The impact of roaming radicals on the combustion properties of transportation fuels

漫游自由基对运输燃料燃烧性能的影响

• DOI: 10.1016/j.combustflame.2018.05.020
• 发表时间: 2018
• 期刊: Combustion and Flame
• 影响因子: 4.4
• 作者: West, Richard H.;Goldsmith, C. Franklin
• 通讯作者: Goldsmith, C. Franklin