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

详细的动力学模型被认为是发展下一代燃烧技术(如均质压燃)所不可缺少的。在这项研究中，开发了一个燃烧工程工具，它可以自动生成任何饱和碳氢化合物混合物的详细模型，包括数千到数万个基元反应，这些详细模型超出了简单的数据库方法的范围，只能通过基于相似反应知识的结构良好的经验规则知识库来实现。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的结果中获得的。量子化学计算是不可避免的，特别是对于烷基过氧基的异构化和解离过程的竞争，这两个过程在点火过程中起着至关重要的作用。开发的自动生成工具具有BEE…更多的验证如下：1)首先，由该工具生成的模型被证实再现了辛烷值的主要参考燃料正庚烷和异辛烷的点火延迟时间。2)其次，有必要验证各种类型和结构的燃料的模型是否再现了点火性能的变化趋势。这是通过计算50个烷烃零维着火的临界压缩比来完成的，其中已经报道了实验RON(研究辛烷值)。由本研究开发的工具生成的详细动力学模型计算的RON与临界压缩比之间有很好的相关性，这些结果表明，本研究生成的模型可以至少半定量地再现许多碳氢化合物的自燃趋势。此外，在单个燃料分子的点火特性中发现了几个新的特征，这是现有的RON等评级无法描述的。较少

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