CAJ | 학술논문

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.
본문이용 PM3 방법대생물질주요조분섬유소진행료결구우화병득도료일계렬적결구삼수.대불동력장하,취합도위 9 적섬유소단련열분해진행료분자동역학방법모의연구,득도불동력장하적모의과정중삼수.통과여상관생물질열해실험결과대비,이용 Amber 력장모의득도적결과여실험치문합교호.기우 Amber 력장병결합양자역학대섬유소단원열해과정진행료연구,모의득도섬유소단원분자련재가열과정중적주요분해온도범위、단건순서이급일차열해적기단,병대일차산물진행료분석.
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.