ISSN:
1572-9567
Keywords:
Lennard Jones two-center potential model
;
molecular dynamics simulations
;
nitrogen
;
thermodynamic properties
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract Molecular dynamics simulation results in the isochoric isothermal ensemble are reported for a two-center Lennard Jones model of fluid nitrogen characterized by the fixed molecular elongationL = 1σ = 0.3292, New values ofε andσ were determined by fitting the vapor pressure and the saturated liquid density of the model to experimental data at 94,67 K. The required vapor liquid equilibrium data of the model were taken from a study using the NpT + test particle method. The resulting values areε k = 36.32013 K (36.673 K) andσ = 0.32973 nm (0.33073 nm), with values in parentheses being those obtained previously from a Weeks Chandler Andersen-type perturbation theory. Then pressures and internal energies were calculated by molecular simulations for 110 state points in the temperature range from 72 to 330 K and for densities up to 35 mol · L1. Comparison of the predictions based on the new parameters with the empirical equation of state of Jacobsen et al. shows good to excellent agreement except in the near-critical region. Moreover. for almost all state points the new parameters yield an improvement over old ones from perturbation theory.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01438674
Permalink
