tailieunhanh - Ab initio calculation of intermolecular potentials and second virial coefficients for monte carlo simulation of dimer N2-N2

The virial coefficients of them described accurately by the ab initio Lennard-Jones and Morse-style potentials. These potentials were also used for prediction of thermodynamics properties of vapor-liquid equilibria by Gibbs Ensemble Monte Carlo simulation (GEMC). The simulation results were also compared to those from equation of state. The obtained results turned out to be good agreement with experimental data. | .

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