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Benchmark Results for TraPPE Nitrogen

The purpose of these pages is to provide some explicit results from Monte Carlo simulations for TraPPE Nitrogen. It is intended to provide guides for testing codes. Reproducing these results is a test of the correctness of codes, either written by the user or obtained elsewhere. The explicit conditions for each of the sets of results are supplied so that meaningful comparisons of your results with the ones listed here are possible.

The information presented here has been organized into several different pages.

  1. Saturation Properties (LRC): Liquid-vapor coexistence properties obtained by grand-canonical transition-matrix Monte Carlo and histogram re-weighting. LJ potentials were cut at 15Å and analytic long-range corrections were applied. Mean values and standard deviations of the saturation pressure, coexisting liquid and vapor densities, and liquid and vapor phase energies are reported.
  2. Saturation Properties (LFS): Liquid-vapor coexistence properties obtained by grand-canonical transition-matrix Monte Carlo and histogram re-weighting. LJ potentials were cut and force shifted at 15Å. Mean values and standard deviations of the saturation pressure, coexisting liquid and vapor densities, and liquid and vapor phase energies are reported.
  3. LAMMPS-MD: NVT Molecular dynamics results at liquid- and gas-like densities along isotherms temperatures 80, 90, and 110 K. Mean values and standard error of temperature, energy, and pressure are reported.
  4. Equation of State: pressure as a function density at various temperatures.

The TraPPE model of Nitrogen was developed by Siepmann and coworkers [1]. It models N2 as a rigid molecule containing three centers. Two centers represent Nitrogen atoms and have identical Lennard-Jones sites and point charges. A third point charge is located at the center of mass. The Nitrogen-Nitrogen bond length is fixed at 1.10Å.

References

  1. J. A. Potoff and J. I. Siepmann, AIChE J., 47, 1676–1682 (2001).
Created March 27, 2014, Updated November 19, 2019