yy 2010纤维素热解机理分子模拟及产物形成途径.pdfVIP

33 4 Vol. 33 No.4 2010 4 Journal of Chongqing University Apr. 2010 : 100025 2X(2010) 042065205 纤维素热解机理的分子模拟及产物形成途径 a a b a a , , , , ( a. ;b. , 400044) :, 10 , 450 K , , , 600 K , 。, 。 :; ; :TK6 :A Molecular simulation of pyrolysis mechanism of cellulose and analysis of formation paths of major products a a b a a HUANG Jin2bao , LIU Chao , WEI Shun2an , FAN Xing , JIANG De2zheng (a. College of Power Engineer ing, Chongqing Univer sity; b. College of chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, P. R. China) Abstr act: Molecular dynamics simulation method, based on the force field, is an important and effective method to study the structure and performance of molecule. For the purpose of under standing of formation mechanism of major products from the thermal decomposition of cellulose, this paper investigates the pyrolysis mechanism of cellulose with 10 monomer s by molecular dynamics simulation. The simulation results show that hydroxide radical is produced through C2OH bond scission at about 450 K; with the increase of temperature, at about 600 K cellulose monomer gets to be formed by glucoside bond rupture, at the same time, pyranoid ring is opened and all kinds of molecular fragment are formed. Based on the other experimental results of refer ences, the possible formation paths of major products through reaction of all kinds of molecular fragment are analyzed. Key words: molecular dynamics simulation; cellulose; thermal decomposition