465351 Sour Gas Sweetening By Adsorption in Zeolites
We present here the development of a new hydrogen sulfide force field that accurately describes a wide set of physical properties such as the pure-component and binary vapor–liquid equilibria with CH4 and CO2, the liquid and solid structures, the relative permittivity, the triple point, and the gas-phase diffusion behavior. Using this new H2S model, we have computationally investigated separation using various zeolitic frameworks and have identified promising sorbents for gas sweetening.[2,3]
 M. S. Shah, M. Tsapatsis, and J. I. Siepmann, ‘Development of the transferable potentials for phase equilibria model for hydrogen sulfide,’ J. Phys. Chem. B 2015, 119, 7041–7052.
 M. S. Shah, M. Tsapatsis, and J. I. Siepmann, ‘Monte Carlo Simulations Probing the Adsorptive Separation of Hydrogen Sulfide/Methane Mixtures using All-silica Zeolites,’ Langmuir 2015, 31, 12268–12278.
 M. S. Shah, M. Tsapatsis, and J. I. Siepmann, ‘Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas,’ Angew. Chem. Intl. Ed. 2016, 55, 5938–5942.
See more of this Group/Topical: Computational Molecular Science and Engineering Forum