Wednesday, 2 November 2005 - 4:05 PM
422c
Molecular Simulation of Hydrogen Sulfide
Jeffrey J. Potoff, Department of Chemical Engineering, Wayne State University, 5050 Anthony Wayne Dr, Detroit, MI 48202 and Nusrat Lubna, Chemical Engineering, Department of Chemical Engineering, Wayne State University, 5050 Anthony Wayne Dr, Detroit, MI 48202.
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.
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