抚顺油页岩干酪根热解反应性分子动力学-量子力学模拟

采用MS（Materials Studio 2017）软件中Forcite模块，对自主构建的抚顺油页岩干酪根二维结构模型进行能量最小化分子动力学模拟，通过能量最优化过程得到干酪根初始优化结构。在此基础上进行分子动力学退火模拟，获得全局能量最优化构型，即油页岩干酪根分子三维结构模型。基于密度泛函理论的量子力学模拟方法，计算分析干酪根三维结构模型的动力学、键能、键级、电荷密度等参数，分析化学活性位点，探讨了干酪根热解微观化学演化机理，进而预测了反应性。

Molecular dynamics-quantum model simulation of pyrolysis reactivity of kerogen in oil shale from Fushun

Using the Forcite module in MS (Materials Studio 2017) software, the energy minimization molecular dynamics simulation was performed on the self-constructed two-dimensional structural model of Fushun oil shale kerogen, and the initial optimized structure of kerogen was obtained through the energy optimization process. Then, molecular dynamics annealing simulations were performed to obtain a global energy optimization configuration, ie a three-dimensional structural model of oil shale kerogen molecules. Based on the density functional theory of quantum mechanics simulation method, a three-dimensional structural model of kerogen dynamics, bond energy, bond level, charge density and other parameters were calculated, and the chemical active sites were analyzed. The microchemical evolution mechanism of kerogen pyrolysis was discussed. And then, the reactivity was predicted.