Molecular dynamics study of waste tire pyrolysis: Focus on intermediate product evolution and sulfur migration law

With the rapid development of the automotive industry, the large number of waste tires poses significant environmental and health pressures. Pyrolysis technology offers a way to resourcefully utilize waste tires by converting them into pyrolysis oil, pyrolysis gas, and pyrolysis char, which has promising application prospects. However, there are still considerable challenges in the application of this technology, such as unclear reaction mechanisms and the high sulfur content of the products, which limit its practical implementation. Although some research has elucidated the pyrolysis mechanisms, there remain significant gaps in understanding the evolution paths of key intermediate and final products, as well as the detailed migration and transformation patterns of sulfur. This study uses reactive molecular dynamics simulation to investigate the pyrolysis process of tires. A three-dimensional polymer molecular model was constructed to study the pyrolysis process of waste tires at different temperatures, focusing on the evolution of key products, intermediate products, and sulfur-containing components. The results indicate that CH₄ and ·CH₃ radicals collide with unsaturated hydrocarbons through carbon-hydrogen transfer reactions and radical chain reactions, leading to polymerization. During the initial stage of pyrolysis, sulfur primarily exists in the form of sulfur-containing hydrocarbons (CHS). As pyrolysis progresses, the quantity of CHS decreases. With increasing pyrolysis temperature, the proportion of sulfur in the S form far exceeds that of CHS. At a pyrolysis temperature of 3000 K, the proportion of S is 64 %, while the proportion of CHS is 23 %.