Location of fluid-ß and ß-d coexistence lines of nitrogen by computer simulation
The fluid-b and b-d coexistence lines for a state of the art intermolecular nitrogen potential [R. D. Etters et al., Phys. Rev. B 33, 8615 (1986)] are located by absolute free energy calculations using Monte Carlo simulations. We have found that the Etters potential provides an accurate description of the fluid-b coexistence line, but significantly overestimates the pressures of the b-d coexistence line. This suggest that for a more accurate description of the d phase the Etters potential needs to be improved. The present results constitute, to our knowledge, the first numerical calculation of full coexistence lines of a realistic molecular solid.
|Journal||J. Chem. Phys.|
Meijer, E. J. (1998). Location of fluid-ß and ß-d coexistence lines of nitrogen by computer simulation. J. Chem. Phys., 108, 5898–5903.