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

点击翻译按钮获取中文摘要

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.