Location of melting point at 300 K of nitrogen by Monte Carlo simulationJournal of Chemical Physics (1990)
AbstractWe present an accurate new method to compute absolute free energies of molecular solids by computer simulations. As a first application, we computed the thermodynamicphase transition between the fluid phase and the orientational disordered solid β phase of nitrogen at 300 K, using a well tested pair potential. The computed coexistence pressure and the volume change coincides within the error margins with the experimental values. The coexistence volume differed by 2% from the experimental value. To our knowledge these results constitutes the first numerical calculation of the thermodynamic stability for a model of a realistic molecular solid.
- molecular solids,
- computer simulation,
- disordered solids,
- free energy,
Citation InformationEvert Jan Meijer, Daan Frenkel, Richard Alan Lesar and Anthony J.C. Ladd. "Location of melting point at 300 K of nitrogen by Monte Carlo simulation" Journal of Chemical Physics Vol. 92 (1990)
Available at: http://works.bepress.com/richard_lesar/19/