Heat of Vaporization

The heat of vaporization is routinely accessible for pure compounds via Monte-Carlo simulations in the Gibbs-Ensemble.The illustration shows simulation results for ethylene oxide in comparison to experimental reference data. Model parameters were taken from Ref. 1. 

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1. M.Ketko: Development of the TraPPE-UA force field for ethylene oxide. FPE 274 (2008), 44-49.