Molecular Dynamics Simulation on the Generation of Ethanol for Insulating Paper

The pyrolysis of cellobiose molecular model is simulated by using the molecular dynamics method based on reactive force field (ReaxFF). Studying the generation path of ethanol at the atomic level through a series of ReaxFF-MD simulations. Owing to the molecular systems have hydrogen bonding, fbMC is mixed into ReaxFF to save a lot of sampling waste. In order to ensure the reliability of simulation, the models composed of 40 cellobioses were respectively established for repeated simulation in the range of 500K-3000K. Simulation results show that insulating paper produced ethanol at high temperatures, and the intermediate product of vinyl alcohol is the key to the pyrolysis process. The simulation results are basically consistent with others' previous experiment results, which can provide an effective reference for the use of ethanol as an indicator to evaluate the aging condition of transformers.