纤维素热解过程的分子动力学模拟

SIMULATION OF MOLECULAR DYNAMICS IN CELLULOSE PYROLYSIS

本文利用PM3方法对生物质主要组分纤维素进行了结构优化并得到了一系列的结构参数。对不同力场下,聚合度为9的纤维素单链热分解进行了分子动力学方法模拟研究,得到不同力场下的模拟过程中参数。通过与相关生物质热解实验结果对比,利用Amber力场模拟得到的结果与实验值吻合较好。基于Amber力场并结合量子力学对纤维素单元热解过程进行了研究,模拟得到纤维素单元分子链在加热过程中的主要分解温度范围、断键顺序以及一次热解的基团,并对一次产物进行了分析。

The parameters of optimized structure of cellulose molecular which is main component of biomass are obtained by PM3 method. The pyrolysis process of single chain of cellulose （the degree of polymerization is 9） is simulated under the condition of different force filed by molecular dynamic method. The energy change, pyrolysis temperature and the cracked group of simulation process is obtained in different force fields. The simulated result quite matches the experimental data of pyrolysis of cellulose molecular by Amber force field. The process of pyrolysis of cellulose molecular is simulated in detail with the help of Amber force field and quantum mechanics. The main pyrolysis temperature range, bond break sequence and the first cracked group of cellulose molecule pyrolysis are got and the first production of pyrolysis of cellulose molecule are analyzed.