Molecular dynamics simulation of the density-temperature behavior of a polyethylene chain

The phase transitions and dynamic behavior of a flexible polyethylene (PE) chain under various conditions of heating were studied using molecular dynamics (MD) parallel-vector calculations on a special-purpose MDGRAPE-2 computer. The main objective was to investigate the influence of the regime of heating on the final state of the polymer and the sensitivity of its thermodynamic characteristics (density and energy) to the mode of heating. For this purpose, simulations were performed in regimes of fast, moderate, and slow heating. The behavior of the main thermodynamic characteristics of the system was examined and compared for these three regimes. Molecular mechanics and MD calculations of the characteristics of the PE system were performed using an optimized version of the DL-POLY code adapted for parallel-vector and special-purpose computers.