Combustion Mechanism Importer and Kinetic Models

Detailed kinetic models of combustion chemistry are typically published in "chemkin" form, without an unambiguous molecular description of the chemical species involved. This project created a tool, based on the open-source Reaction Mechanism Generator (RMG) software, to identify the species. The tool is in the RMG-Py folder, and requires the RMG-database folder to function. Also provided is a collection of kinetic models from the literature that have been at least partially "imported". These are in the RMG-models folder. Each model contains a "SMILES.txt" file listing SMILES strings of species that have been identified. The import.sh scripts show how to run the importer. Each of the three folders is a git repository, including full history. Work will continue on this project, so do look for updates, but this is a "snapshot" corresponding to the end of the initial grant funding. The RMG-Py software is MIT licensed, and the identified molecular structures in the imported models are CC-BY.

燃烧化学的详细动力学模型通常以Chemkin格式发布，并未对所涉及的化学物种给出明确的分子层面描述。本项目基于开源的反应机理生成器（Reaction Mechanism Generator, RMG）软件开发了一款化学物种识别工具。该工具存放于RMG-Py文件夹中，运行时需依赖RMG-database文件夹方可正常运行。本项目还提供了一批从文献中收录、已完成至少部分导入操作的动力学模型，存放于RMG-models文件夹内。每个模型均包含一个名为"SMILES.txt"的文件，其中列出了已识别物种的SMILES（简化分子线性输入规范，Simplified Molecular Input Line Entry System）字符串。import.sh脚本文件演示了导入工具的运行方法。上述三个文件夹均为完整包含提交历史的Git代码仓库。本项目仍在持续推进中，敬请关注后续更新；当前版本为初始资助项目结题时的"快照版"。RMG-Py软件采用MIT开源许可协议，导入模型中已识别的分子结构采用CC-BY（知识共享署名许可）协议。