Molecular Dynamics Studies of Thermophysical Properties of Supercritical Ethylene

This work involves the determination of transport coefficients and equation of state of supercritical ethylene by equilibrium molecular dynamics (MD) simulations on parallel computers using the Green-Kubo formulas and the virial equation of state, respectively. The MD program uses an effective Lennard-Jones potential, linked cell lists for efficient sorting of molecules, periodic boundary conditions, and a modified velocity Verlet algorithm for particle displacement. Previously, simulations had been carried out on pure argon, nitrogen, and oxygen, and this has now been extended to ethylene, C2H4, at various supercritical conditions. Shear viscosity and thermal conductivity coefficients, and pressures, have been computed for most of the conditions. The results compare well with experimental and National Institute of Standards and Technology values. (Author)