Research Articles


[181] 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, 31, 12268-12278 (2015). DOI: 10.1021/acs.langmuir.5b03015


[180] S.J. Keasler and J.I. Siepmann, "Understanding the sensitivity of nucleation free energies: The role of supersaturation and temperature," J. Chem. Phys., 143, art. no. 164516/6 pages (2015). DOI: 10.1063/1.4934220

179 [179] M. Dinpajooh, P. Bai, D.A. Allan, and J.I. Siepmann, "Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations," J. Chem. Phys., 143, art. no. 114113/13 pages (2015). DOI: 10.1063/1.4930848

[178] E. Haldoupis, J. Borycz, H.-L. Shi, K.D. Vogiatzis, P. Bai, W.L. Queen, L. Gagliardi, and J.I. Siepmann, "Ab initio derived force fields for predicting CO2 adsorption and accessibility of metal sites in the metal-organic frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)," J. Phys. Chem. C, 119, 16058-16071 (2015). DOI: 10.1021/acs.jpcc.5b03700


[177] 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, 119, 7041-7052 (2015). DOI: 10.1021/acs.jpcb.5b02536


[176] P. Bai, M.Y. Jeon, L.M. Ren, C. Knight, M.W. Deem, M. Tsapatsis, and J.I. Siepmann, "Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling," Nat. Commun., 6, art. no. 5912/9 pages (2015). DOI: 10.1038/ncomms6912


[175] T.P. Liyana-Ararchchi, S.N. Jamadagni, D. Eike, P.H. Koenig, and J.I. Siepmann, "Liquid-liquid equilibria for soft-repulsive particles: Improved equation of state and methodology for representing molecules of different sizes and chemistry in dissipative particle dynamics," J. Chem. Phys., 142, art. no. 044902/13 pages (2015). DOI: 10.1063/1.4905918