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 struc-tural parameter was attained. The single chain of cellulose (the degree of polymerization is 9) was simulated in different force fields by mo-lecular dynamic method. Energy history, depo-sition 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. 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. The heating process includes two stages: vibrate at low temperature and break at high temperature (273k-375k) and breaking stage when the temperature of the system ar-rived at 375K.