A Study of thermal decomposition in cellulose by Molecular Dynamics Simulation

摘要：

PM3 method was used in this paper to optimize cellulose molecular structure which is the main component of biomass and a series of structural parameter was attained. The single chain of cellulose (the degree of polymerization is 9) was simulated in different force fields by molecular dynamic method. Energy history, deposition temperature and the cracked groups of simulation process in different force fields was gotten, of which Amber force field is quite matched to the experiments data. The heating process includes two stages: vibrate at low temperature (273k-375k) and break at high temperature when the temperature of the system arrived at 375K.By simulating the process of cellulose thermal decomposition with MD which is based on Amber force field and quantum mechanics, we get the sequence of bond break of cellulose molecule and the first cracked group. Also, the first production was analyzed.

关键词： Molecular dynamics simulation Cellulose Thermal decomposition Bond breaks

作者: Dezheng JIANG Chao LIU Shunan WEI Jinbao HUANG

作者单位: College of Power Engineering,Chongqing University,Chongqing 400044,China College of Chemistry and Chemical Engineering,Chongqing University,Chongqing 400044,China

会议类型: 国际会议

会议名称: 2008年生物质能源技术国际会议

会议地点: 广州

会议语种:英文

页码: 1027-1032

在线出版日期: 2008-12-03（万方平台首次上网日期，不代表论文的发表时间）