In order to fill in the blank of the prediction model about the co-pyrolysis of oil shale with biomass, we proposed a novel co-pyrolysis model based on chemical structure using improved chemical percolation devolatilization (CPD) with chain reaction kinetics (CRK). Three basic elements of aromatic cluster, aliphatic bridge, and oxygen-containing bridge are chosen as the representative structure units for building the simplified pseudo-grid model. According to the pyrolysis characteristic, we divided the model to five processes: the breakage of bridge bonds, the adsorption of free radicals, the reaction of aliphatic chains, the aromatization reaction and the cross-linking reaction, and described it through 14 reaction pathways and 18 reaction kinetic equations. The predicted results are compared with experimental results of fixed bed and thermogravimetry (TG) analysis, while the error is within a reasonable range indicating the accuracy and rationality of our model. We believe that this paper provides a deep understanding of the co-pyrolysis processes and discovery of the distribution characteristics of different kinds of pyrolytic intermediates and free radicals at an atomic level beyond what laboratory experiments could achieve.

为了填补油页岩与生物质共热解预测模型的空白，我们提出了一种基于化学结构的共热解模型，该模型采用改进的化学渗滤脱挥（CPD）和链式反应动力学（CRK）。选择芳香族簇、脂肪族桥和含氧桥三个基本元素作为构建简化伪网格模型的代表性结构单元。根据热解特性，我们将模型分为桥键断裂、自由基吸附、脂肪链反应、芳构化反应和交联反应五个过程，并通过14个反应途径和18反应动力学方程。将预测结果与固定床和热重（TG）分析的实验结果进行比较，误差在合理范围内，表明我们模型的准确性和合理性。我们相信，本文提供了对共热解过程的深入理解，并在原子水平上发现了不同种类的热解中间体和自由基的分布特征，超出了实验室实验所能达到的范围。