Development of a methodology for determining reaction pathways and rates of complex combustion reaction networks

许多化学和能源工程应用依赖于化学反应机理来精确设计工艺和装置。开发这种机制是一项具有挑战性和耗时的任务。因此，人们致力于使用几种工具来促进“更环保”的流程和设备的开发。在上一个资助期，我们已经将化学轨迹分析仪(CTY)发展成为一种工具，可以显著减少专家为感兴趣的系统开发机制所需的时间。现在，我们希望开发这一工具，以进一步增加其适用范围，结果模型的准确性，并减少所需的专家时间来获得这样的模型。我们将把所得到的CTY应用于烟尘形成过程和生物燃料污染物的氧化，以便定量地理解这些现象。对于经典的方法来说，这并不总是可能的。从长远来看，CTY将被用于使内燃机和化学过程更可持续。

Many chemical and energy engineering applications rely on chemical reaction mechanisms to design processes and devices accurately. The development of such mechanisms is a challenging and time consuming task. Therefore, people work on several tools to facilitate the development of "greener" processes and devices. In the last funding period, we have evolved the Chemical Trajectory analYzer (CTY) into a tool that can significantly reduce the time required by an expert to develop a mechanism for a system of interest. Now, we want to develop this tool to further increase its range of applicability, the accuracy of the resulting model and to reduce the required expert time to obtain such a model. We will apply the resulting CTY to soot formation processes and to the oxidation of pollutants from biofuels in order to understand these phenomena quantitatively. This has not always been possible with classical approaches. In the long term, CTY will be used to make combustion engines and chemical processes more sustainable.