基于化学结构特征的油页岩热解机理及反应过程研究

项目名称： 基于化学结构特征的油页岩热解机理及反应过程研究

项目编号： No.51276034

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 能源与动力工程

项目作者： 王擎

作者单位： 东北电力大学

项目金额： 89万元

中文摘要： 采用先进测试技术和实验手段，重点研究油页岩热解反应动力学、化学结构特征与热解过程反应性，特别探索化学结构特征与热解反应性之间的关系。理论上，结合渗透、化学反应动力学、热力学及化学结构统计解析等理论方法，构建基于油页岩化学结构的热解反应机理模型。通过油页岩热解过程中轻质气体动力学研究，提出国内油页岩热解脱挥发份过程中轻质气体的理论预测模型；基于分子动力学与量子化学理论实现油页岩化学结构构型与优化并与反应性进行关联，从本质上揭示油页岩本征热解反应机理。 主要创新点：揭示油页岩化学结构特征，探索油页岩结构特征与热解反应性之间的关系；提出基于油页岩化学结构特性的热解反应(脱挥发份)理论模型，建立油页岩脱挥发份过程中轻质气体预测模型和理论。基于分子动力学与量子化学理论构建并优化油页岩分子结构，从本质上揭示油页岩热解反应性。 项目具有前瞻性及学科交叉性。发表论文16-20篇，专利或软件著作权1-2项。

中文关键词： 油页岩；化学结构；热解机理；量子化学；干酪根

英文摘要： With advanced testing techniques and experimantal methods, this project focuses on the pyrolysis kinetics and chemical structure features of oil shale, as well as its pyrolysis reaction characteristic, specially figures down the relationship between the chemical structre features and pyrolysis reaction characteristic. Theoretically, the pyrolysis mechanism model based on the chemical structure of oil shale will be presented with the combination of penetration theory, chemical reaction kinetics, thermodynamics and statistical analytic theory of chemecal structure, etc. On the one hand, the theory prediction model of light gas kinetics will be build in the devolatilization of oil shale based on the kinetics study of light gas during the oil shale pyrolysis process; on the other hand, the chemical structure of oil shale will be configured and optimized, and then the pyrolysis reaction characteristic based on the molecular dynamics and quantum chemical theory will be considered and to reveal the intrinsic pyrolysis kinetics of oil shale essentially. Innovations: First, the chemical structure features of oil shale will be revealed and the relationship between the chemical structure features and pyrolysis reaction characteristic will be explored. Second, the theoretical model of pyrolysis reaction based on the chemica

英文关键词： Oil Shale；Chemical Structure；Pyrolysis Mechanism；Quantum Chemistry；Kerogen