Molecular dynamics simulation of thermal decomposition of iso-pentanol

To explore the process of thermal decomposition of iso-pentanol, the reactive force field molecular dynamics method was used to simulate the thermal decomposition process, and the effects of temperature on the thermal decomposition were investigated. The results show that the initial reaction of iso-pentanol thermal decomposition is mainly divided into two categories of C—C bond cleavage and O—H bond cleavage. In the specific thermal decomposition process, propylene and ethylene are the first two products to be generated, and the number of ethylene molecules is much larger than that of propylene. The main products of iso-pentanol thermal decomposition are hydrogen, water, propylene, ethylene, propyne, methane and formaldehyde. The increasing temperature can accelerate the thermal decomposition of iso-pentanol and promote the formation of reaction products. However, the products of thermal decomposition of iso-pentanol at different temperatures are varied with time. Propylene is mainly formed at temperatures of 2 000 K and 2 400 K. When the temperature rises to 2 800 K, the number of propylene molecule is increased rapidly to the maximum value with latter decreasing.