Benchmark results for TraPPE Ethane

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The purpose of these pages is to provide some explicit results from molecular simulations of united-atom ethane using the TraPPE forcefield [1]. 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. It is available as web pages or as a single excel file (not yet available).

  1. Saturation Properties: Monte Carlo results for the saturated liquid and vapor at several temperatures.
  2. Equation of State: pressure as a function density at various temperatures.
  3. Transport Properties: Viscosity and diffusivity at various densities and temperatures obtained from NVE molecular dynamics simulations


[1] M. G. Martin an J. I. Siepmann, J. Phys. Chem. B 102, 2569 (1998).