Skip to content

An analysis package utilizing histograms to calculate accurate vapor and liquid coexistence densities, saturated vapor pressure, and compressibility factor from a Gibbs ensemble Monte Carlo trajectory for unary vapor--liquid equilibria near the critical point.

License

Notifications You must be signed in to change notification settings

dejac001/GEMC_histogram_analysis

Repository files navigation

GEMC_histogram_analysis

An analysis package utilizing histograms to calculate accurate vapor and liquid coexistence densities, saturated vapor pressure, and compressibility factor from a Gibbs ensemble Monte Carlo trajectory for unary vapor--liquid equilibria near the critical point.

Citation

Users of this package should cite:

B.L. Eggimann, Y.Z.S. Sun, R.F. DeJaco, R. Singh, M. Ahsan, T.R. Josephson, and J.I. Siepmann. Assessing the quality of molecular simulations for vapor–liquid equilibria: An analysis of the TraPPE database. J. Chem. Eng. Data, 2020, 65, 3, 1330--1344. https://doi.org/10.1021/acs.jced.9b00756

Online Documentation

The online documentation can be found here.

About

An analysis package utilizing histograms to calculate accurate vapor and liquid coexistence densities, saturated vapor pressure, and compressibility factor from a Gibbs ensemble Monte Carlo trajectory for unary vapor--liquid equilibria near the critical point.

Topics

Resources

License

Stars

Watchers

Forks

Packages

No packages published

Languages