生物质热裂解机理研究是关系到生物质能高品位液化应用能否实现的关键内容，本项目拟通过实验研究与分子模拟相结合的方式系统开展生物质热裂解机理研究。拟开展不同种类生物质的全组分定量分析及三大组分的微损提取，根据提取组分的结构表征结果选取具有特征官能团单元的多种代表性模化物，并采用分子力学对模化物分子结构进行优化，获得相应的三维几何构型。利用快速热裂解仪联用多种分析检测仪器开展模化物热裂解试验研究，确定基于官能团结构单元的模化物热裂解的产物分布，同时开展热裂解产物二次反应行为研究，结合分子动力学和密度泛函理论计算，确定基于官能团结构单元的模化物热裂解机理途径。深入开展多种模化物的耦合热裂解机理实验研究，探索无机盐及抽提物等对生物质热裂解过程的影响规律，构建基于分子层面的生物质热裂解机理模型。同时深入探索外加催化剂对生物质热裂解目标产物富集的影响规律，得出生物质的定向选择性热裂解机理途径。

Mechanism study of biomass pyrolysis is the key content of biomass high-grade liquefaction application. This project is intended to explore the mechanism study of biomass pyrolysis by combining experimental research with molecular simulation. The three components of biomass are quantified and extracted from different biomass species. Several compounds are selected as the representative of biomass extractives according to their structure characterization data. Molecular mechanics simulation is used to optimize the construction of model compounds and to obtain their optimized three-dimensional configurations. Rapid pyrolyzer connecting different types of detectors is adopted to carry out the pyrolysis experiments of model compounds, and to confirm their pyrolysis products distribution. Meanwhile, combining the study on secondary reaction of initial pyrolytic products and its DFT calculations, the pyrolysis mechanism of model components can be established based on their functional group construction units. Coupling the pyrolysis of several model compounds and the influences of inorganic salt and extractive on the pyrolysis behavior of biomass, a molecular-level biomass pyrolysis mechanism can be established. And the influence of additive catalyst on the enrichment of targeted pyrolysis products is deeply explored. Biomass directional pyrolysis mechanism can also be obtained.