Modeling of polystyrene degradation using kinetic Monte Carlo

摘要

? 2022 Elsevier B.V.Polystyrene chemical recycling via pyrolysis constitutes an appropriate route for disposal of post-consumption material as high styrene amounts can be obtained and used for the production of recycled styrene-based materials, avoiding the use of virgin fossil feedstocks. However, although significant amounts of experimental polystyrene pyrolysis data have been published for different operation conditions and reactors, modeling studies about the degradation mechanism are relatively scarce, which corroborates the existence of few investigations related to the scaling-up and optimization of these processes. In a scenario of urgency to solve post-consumer waste, global warming and depletion of natural resources, filling up this gap is mandatory. Therefore, in order to understand and describe the kinetic degradation dynamics of polystyrene through pyrolytic processes, a literature review was performed and a detailed mechanistic model was developed and implemented with help of a fast kinetic Monte Carlo approach. Three reaction temperatures were then used to validate the proposed model (500, 600, and 700 °C), based on experimental data obtained through micropyrolysis experiments. The quality of the obtained fits and, importantly, the fast computational time proved the methodology to be an easy and smart alternative for the implementation of kinetic polystyrene pyrolysis models.