2011

Research Articles

 

[150] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, "Retention mechanism for polycyclic aromatic hydrocarbons in reversed-phase liquid chromatography with monomeric stationary phases," J. Chromatogr. A 1218, 9183-9193 (2011). DOI: 10.1016/j.chroma.2011.10.043

Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional

[149] M.J. McGrath, I-F.W. Kuo, and J.I. Siepmann, "Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional," Phys. Chem. Chem. Phys. 13, 19943-19950 (2011). DOI: 10.1039/C1CP21890E

Vapor-liquid coexistence curves for methanol and methane using dispersion corrected density functional theory

[148] M.J. McGrath, I-F.W. Kuo, J.N. Ghogomu, C.J. Mundy, and J.I. Siepmann, "Vapor-liquid coexistence curves for methanol and methane using dispersion corrected density functional theory," J. Phys. Chem. B 115, 11688-11692 (2011). DOI: 10.1021/jp205072v

 

[147] M.D. Baer, C.J. Mundy, M.J. McGrath, I-F.W. Kuo, J.I. Siepmann, and D.J. Tobias, "Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory," J. Chem. Phys. 135, art. no. 124712/8 pages (2011). DOI: 10.1063/1.3633239

[146] J.L. Aragones, L.G. MacDowell, J.I. Siepmann, and C. Vega, "Phase diagram of water under an applied electric field," Phys. Rev. Lett. 107, art. no. 155702/4 pages (2011). DOI: 10.1103/PhysRevLett.107.155702

Correlations for Adsorption of Oxygenates onto Zeolites from Aqueous Solutions

[145] E. E. Mallon, I.J. Babnineau, J. Kranz, Y. Guefrachi, J.I. Siepmann, A. Bhan, and M. Tsapatsis, "Correlations for adsorption of oxygenates onto zeolites from aqueous solution," J. Phys. Chem. B 115, 11431-11438 (2011). DOI: 10.1021/jp208143t

 

[144] P.R. Bai and J.I. Siepmann, "Gibbs ensemble Monte Carlo simulations for the liquid-liquid phase equilibria of dipropylene glycol dimethyl ether and water: A preliminary report," Fluid Phase Equil. 310, 11-18 (2011). DOI: 10.1016/j.fluid.2011.06.003

Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules

[143] M. Dinpajooh, S.J. Keasler, D.G. Truhlar, and J.I. Siepmann, "Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and saturated, superheated, and supersaturated vapor phases of dipolar molecules," Theor. Chem. Acc. 130, 83-93 (2011). DOI: 10.1007/s00214-011-0973-1

 

[142] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, "Mobile phase effects in reversed-phase liquid chromatography: A comparison of acetonitrile/water and methanol/water solvents as studied by molecular simulation," J. Chromatogr. A 1218, 2203-2213 (2011). DOI: 10.1016/j.chroma.2011.02.012

Transferable Potentials for Phase Equilibria−Coarse-Grain Description for Linear Alkanes

[141] K.A. Maerzke and J.I. Siepmann, "Transferable potentials for phase equilibria - Coarse-grain description for linear alkanes," J. Phys. Chem. B 115, 3452-3465 (2011). DOI: 10.1021/jp1063935