Microscopic mechanism of cellulose bond breaking and bonding based on molecular dynamics simulation

Abstract

The ReaxFF molecular dynamics simulation and Monte Carlo method were adopted to analyze the pyrolysis process of cellulose in insulating papers from the perspective of microscopic atom. Molecular dynamics failed to continuously describe the motion behavior of an atom. According to this principle, the system can only calculate the atomic state on the node and then move the atom by a time step to continue calculating the atom. This paper would put forward the optimal step setting method of cellulose thermal decomposition in insulating paper: setting one step every other 0.1 fs. Specifically, for small molecules with a simple structure, such as H2O, the step size was set to 0.4 fs or less, while the step size of macromolecules with complex structures (CH2O2) should be set to 0.2 fs or less. In addition, the relationship between the step size and the temperature to which the system was heated was given as well in this paper. In previous literatures, empirical values were used to set the step size. This study would not only provide a theoretical basis for the study on the bond formation and fracture process of cellulose pyrolysis products, but also offer the data and guidance for related fields in the future, thus rendering an efficient simulation process.