2014

Research Articles

Prediction of Vapor–Liquid Coexistence Properties and Critical Points of Polychlorinated Biphenyls from Monte Carlo Simulations with the TraPPE–EH Force Field

[174] E.O. Fetisov and J.I. Siepmann, "Prediction of vapor-liquid coexistence properties and critical points of polychlorinated biphenyls from Monte Carlo simulations with the TraPPE−EH force field," J. Chem. Eng. Data, 59, 3301-3306 (2014). DOI: 10.1021/je500461s

Deconstructing Hydrogen-Bond Networks in Confined Nanoporous Materials: Implications for Alcohol–Water Separation

[173] C.H. Wang, P. Bai, J.I. Siepmann, and A.E. Clark, "Deconstructing hydrogen-bond networks in confined nanoporous materials: Implications for alcohol-water separation," J. Phys. Chem. C, 118, 19723-19732 (2014). DOI: 10.1021/jp502867v

Understanding the unusual adsorption behavior in hierarchical zeolite nanosheets

[172] P. Bai, D.H. Olson, M. Tsapatsis, and J.I. Siepmann, "Understanding the unusual adsorption behavior in hierarchical zeolite nanosheets," ChemPhysChem, 15, 2225-2229 (2014). DOI: 10.1002/cphc.201402189

Monte Carlo Simulations of Thin Hydrocarbon Films: Composition Heterogeneity and Structure at the Solid–Liquid and Liquid–Vapor Interfaces

[171] S. Wenzel, H. Nemec, K.E. Anderson, and J.I. Siepmann, "Monte Carlo simulations of thin hydrocarbon films: Composition heterogeneity and structure at the solid-liquid and liquid-vapor interfaces," Langmuir, 30, 3086-3094 (2014). DOI: 10.1021/la4048598

An online parameter and property database for the TraPPE force field

[170] B.L. Eggimann, A.J. Sunnarborg, H.D. Stern, A.P. Bliss, and J.I. Siepmann, "An online parameter and property database for the TraPPE force field," Molec. Simul., 40, 101-105 (2014). DOI: 10.1080/08927022.2013.842994

A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704

[169] P. Bai, P. Ghosh, J. Sung, D. Kohen, J.I. Siepmann, and R.Q. Snurr, "A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704," Fluid Phase Equil., 366, 146-151 (2014). DOI: 10.1016/j.fluid.2013.07.018

Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations

[168] J. Friedrich, H. Yu, H.R. Leverentz, P. Bai, J.I. Siepmann, and D.G. Truhlar, "Water 26-mers drawn from bulk simulations: Benchmark binding energies for unprecedentedly large water clusters and assessment of the electrostatically embedded three-body and pairwise additive approximations," J. Phys. Chem. Lett., 5, 666-670 (2014). DOI: 10.1021/jz500079e

Concentration effects on the selective extraction of ethanol from aqueous solution using silicalite-1 and decanol isomers

[167] S.J. Keasler, P. Bai, M. Tsapatsis, and J.I. Siepmann, "Concentration effects on the selective extraction of ethanol from aqueous solution using silicalite-1 and decanol isomers," Fluid Phase Equil., 362, 118-124 (2014). DOI: 10.1016/j.fluid.2013.09.034