Structure and thermodynamic properties from molecular dynamics simulations of the polyethylene crystal

This paper describes the results of molecular dynamics simulations of polyethylene crystal at two temperatures in the absence of periodic boundary conditions. We report the profiles of the temperature and pressure tensor along two directions in the crystal. We check that the two different methods (IK) and (MOP) for calculating the pressure tensor give similar profiles, which are constant in the middle of the crystal. In addition, we compare the data resulted from the pressure profiles with the values obtained from the virial route. The internal structure of the polyethylene is visualized through the intramolecular and intermolecular radial distribution functions