Benchmark Results for TraPPE Carbon Dioxide

The purpose of these pages is to provide some explicit results from Monte Carlo simulations for TraPPE Carbon Dioxide. 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. 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 12Å. Mean values and standard deviations of the saturation pressure, coexisting liquid and vapor densities, and liquid and vapor phase energies are reported.
4. LAMMPS-MD: NVT Molecular dynamics results at liquid-like densities along isotherms temperatures 250, 275, and 300 K. Mean values and standard error of temperature, energy, and pressure are reported.
5. Equation of State: pressure as a function density at various temperatures.

The TraPPE model of Carbon Dioxide was developed by Siepmann and coworkers [1]. It models CO2 as a rigid molecule containing three atomic centers each of which has a Lennard-Jones site and point charge. The bond length is fixed at 1.16Å and the oxygen-carbon-oxygen bond angle is fixed at 180°.

References

1. J. A. Potoff and J. I. Siepmann, AIChE J., 47, 1676–1682 (2001).