Development of Support Tools for Next-generation Combustion Engineering using Reaction Knowledgebase

详细的动力学模型已被声称是必不可少的下一代燃烧技术的发展，如均质充量压缩点火。在这项研究中，一个燃烧工程的工具，它自动生成的详细模型的混合物的任何饱和烃，已被开发。详细的模型，包括数千至数万元反应，是超出了一个简单的数据库的方法，只能实现一个结构良好的知识库的经验规则的基础上的知识相似的反应。这些知识是从以前和现在的实验结果以及本研究中进行的量子化学计算结果中获得的。对于在点火过程中起重要作用的烷基过氧自由基的异构化和解离过程的竞争，量子化学计算是不可避免的。 关于我们 n验证如下：1）首先，确认该工具生成的模型再现了正庚烷和异辛烷的点火延迟时间，这是辛烷值的主要参考燃料。2）其次，有必要验证各种类型和结构的燃料模型再现了点火特性的趋势。这是通过计算50种烷烃零维点火的临界压缩比来完成的，已经报道了这些烷烃的实验RON（研究辛烷值）。一个很好的相关性被发现RONs和临界压缩比计算的详细动力学模型所产生的工具在本study.These结果表明，在本研究中产生的模型可以重现自燃的趋势，至少半定量的许多碳氢化合物。在单个燃料分子的点火特性中也发现了一些新的特征，这些特征不能用现有的额定值如罗恩来描述。少

The detailed kinetic modeling has been claimed to be indispensable for development of next-generation combustion technology, such as homogeneous charge compression ignition. In this study, a tool for combustion engineering, which automatically generates the detailed model for the mixture of any saturated hydrocarbons, has been developed.Detailed models, including thousands to tens of thousands elementary reactions, are beyond the reach of a simple database approach, and can only be achieved by a well-structured knowledgebase of empirical rules based on the knowledge on the similar reactions. The knowledge has been acquired from the previous and present experimental results as well as the results of quantum chemical calculations performed in this study. The quantum chemical calculations were inevitable, particularly for the competition of isomerization and dissociation processes of alkylperoxy radicals, which play essential role in the ignition.The auto-generation tool developed has bee … More n validated as follows :1)First, the models generated by the tool were confirmed to reproduce the ignition delay time for n-heptane and iso-octane, the primary reference fuels for the octane number.2)Second, it was necessary to validate that the models for fuels of various kinds and structures reproduce the trends of the ignition properties. This was done by calculating the critical compression ratio for the zero-dimensional ignition for 50 alkanes, for which the experimental RONs (research octane numbers) have been reported. A good correlation was found between RONs and critical compression ratios calculated by the detailed kinetic models generated by the tool developed in the present study.These results indicate that the models generated in the present study can reproduce the trends of auto-ignition, at least semi-quantitatively for many hydrocarbons. Also several new features have been found in the ignition properties of individual fuel molecules, which cannot be described by the existing rating such as RON. Less