title: Effect of partial charge parametrization on the fluid phase behavior of hydrogen sulfide.
abstract: The effect of partial charge parametrization on the fluid phase behavior of hydrogen sulfide is investigated with grand canonical histogram reweighting Monte Carlo simulations. Four potential models, based on a Lennard-Jones + point charge functional form, are developed. It is shown that Lennard-Jones parameters can be tuned such that partial charges for the sulfur atom in the range -0.40 < q(s) < -0.252 will lead to an accurate reproduction of experimental vapor-liquid equilibria. Each of the parameter sets developed in this work are used to predict the pressure composition behavior H2S-n-pentane at 377.6 K. While the mixture calculation provides a means of reducing the number of candidate parameter sets, multiple parameter sets were found to yield an excellent reproduction of both the pure component and mixture phase behavior.
authors.affiliation: Department of Chemical Engineering and Materials Science, Wayne State University, Detroit, Michigan 48202, USA.
authors.forename: Ganesh
authors.initials: G
authors.lastname: Kamath
authors.forename: Nusrat
authors.initials: N
authors.lastname: Lubna
authors.forename: Jeffrey J
authors.initials: JJ
authors.lastname: Potoff