2005 Annual Meeting

(422c) Molecular Simulation of Hydrogen Sulfide

Authors

Jeffrey J. Potoff - Presenter, Wayne State University
Nusrat Lubna - Presenter, Department of Chemical Engineering


A new force field for H2S is introduced that quantitatively reproduces the vapor-liquid equilibria and PVT behavior of pure H2S and its mixtures with CO2 and n-pentane. The PVT and VLE calculations are performed with grand canonical histogram-reweighting Monte Carlo simulations.