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| 纤维素热解过程的分子动力学模拟 | |
| 引用本文： | 江德正,刘朝,魏顺安,黄金保. 纤维素热解过程的分子动力学模拟[J]. 工程热物理学报, 2009, 30(12) |
| 作者姓名： | 江德正 刘朝 魏顺安 黄金保 |
| 作者单位： | 1. 重庆大学动力工程学院,重庆,400030 2. 重庆大学化学化工学院,重庆,400030 |
| 摘 要： | 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. |
| 关 键 词： | 纤维素 热解 断键 分子动力学模拟 |
SIMULATION OF MOLECULAR DYNAMICS IN CELLULOSE PYROLYSIS |
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| JIANG De-Zheng,LIU Chao,WEI Shun-An,HUANG Jin-Bao. SIMULATION OF MOLECULAR DYNAMICS IN CELLULOSE PYROLYSIS[J]. Journal of Engineering Thermophysics, 2009, 30(12) | |
| Authors: | JIANG De-Zheng LIU Chao WEI Shun-An HUANG Jin-Bao |
| Affiliation: | JIANG De-Zheng~1 LIU Chao~1 WEI Shun-An~2 HUANG Jin-Bao~1 (1.College of Power Engineering,Chongqing University,Chongqing 400030,China,2.College of Chemistry and Chemical Engineering,400030,China) |
| Abstract: | 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... |
| Keywords: | cellulose pyrolysis bond breaks molecular dynamics simulation |
| 本文献已被 CNKI 万方数据 等数据库收录！ | |