МОДЕЛЮВАННЯ ПІРОЛІЗУ ПОЛІЕТИЛЕНУ ВИСОКОЇ ЩІЛЬНОСТІ З ВИКОРИСТАННЯМ СИЛОВОГО ПОЛЯ REAXFF

The pyrolysis process of high-density polyethylene (HDPE) was investigated using molecular dynamics simulation with the reactive force field ReaxFF. The aim was to determine the qualitative and quantitative composition of the gaseous pyrolysis products and to identify the optimal temperature regimes that maximize the yield of valuable products while minimizing environmental impact. The simulations were carried out using the Materials Studio and LAMMPS software packages. An atomistic model of HDPE with added oxygen molecules was created, followed by geometry optimization, energy minimization, and equilibration in the NVT ensemble at 300 K. Pyrolysis was simulated at temperatures ranging from 600 °C to 2000 °C. The results suggest that 1000 °C is the optimal temperature for the thermal decomposition of HDPE. These findings confirm the effectiveness of ReaxFF in analyzing the chemical processes of pyrolysis and can be used in the development of polymer waste recycling technologies.