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 . 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
different pages. It is available as web pages or as a single excel file (not yet
- Saturation Properties: Monte Carlo
results for the saturated liquid and vapor at several temperatures.
- Equation of State: pressure as a function density at various temperatures.
- Transport Properties: Viscosity and diffusivity at various densities and temperatures obtained from NVE molecular dynamics simulations
 M. G. Martin an J. I. Siepmann, J. Phys. Chem. B 102, 2569 (1998).