(422c) Molecular Simulation of Hydrogen Sulfide
AIChE Annual Meeting
2005
2005 Annual Meeting
Engineering Sciences and Fundamentals
Thermodynamics Under High Pressure
Wednesday, November 2, 2005 - 4:05pm to 4:30pm
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.