Detailed chemical kinetic modeling of reforming reactions of multi-component gas mixture derived from pyrolysis of carbon resources

本项目旨在开发生物质和煤热解产物二次气相反应的预测化学动力学模型。为了更好地理解复杂气体混合物在广泛的操作条件下所涉及的化学反应，我试图建立基于初级反应的动力学模型，即所谓的详细化学动力学模型(DCKM)。首先，从煤和生物质等天然合成的大分子中尽可能多地表征初级热解产物中的化合物是非常具有挑战性的。然而，成功地开发了包括煤和生物质热解衍生的多组分混合气体的裂解、部分氧化和水蒸气重整等主要反应的DCKM。该项目最初开发的DCKM由500多个化学物种组成，其中不仅包括分子，还包括自由基，以及8000多个基元反应。

This project aims at developing a predictive chemical kinetic model of secondary gas phase reactions of pyrolysis products from biomass and coal. For a better understanding of the chemistries involved in such a complex gas mixture over a wide range of operational condition, I tried to develop elementary reaction based kinetic model, which is so called detailed chemical kinetic model (DCKM). At first, it was very challenging to characterize compounds involved in primary pyrolysis products from naturally synthesized macromolecule such as coal and biomass as much as possible. However it was succeeded to develop a DCKM which include major reactions involved in cracking, partial oxidation, and steam reforming of multi-component gas mixture derived from coal and biomass pyrolyses. The DCKM originally developed in this project consists of more than 500 chemical species which include not only molecules but also radicals, and more than 8000 elementary reactions.