Identifying and resolving discrepancies in kinetic models of hydrocarbon combustion.

1403171燃烧化学的动力学建模已经取得了重大进展。 最近的几十种模型描述了数千种中间物质之间的数万种反应，能够解释复杂的燃烧现象，从而允许越来越精确的发动机模拟。 然而，由于缺乏工具，这些不断扩散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基于网络的教学实验室，向更广泛的受众介绍燃烧科学。 作为夏季教师研究经验（RET）计划的一部分，高中STEM教师将帮助开发一个高中网络实验室，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填补这些职位。 研究结果将在会议上发表，发表在期刊上，并被收录在一个互动的网络数据库中。该项目开发了一些工具，以帮助识别动力学模型中的化学物种，从而促进模型的比较。 这些工具将建立在开源反应机制生成器（RMG）软件的基础上。 基于Web的用户界面将使用户可以轻松地将模型导入数据库，并提供即时奖励（检查模型，填补空白以及与其他模型合并的能力）。 拟议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，导致更多的可复制的科学，（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。

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.