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2009
Research Articles
[137] L. Zhang and J.I. Siepmann, 'Development of the TraPPE force field for ammonia,' Collect. Czech. Chem. Commun.,
submitted for publication.
[136] K.A. Maerzke and J.I. Siepmann, 'Effects of an applied electric field on the vapor-liquid
equilibria of water, methanol, and dimethyl ether,' J. Phys. Chem. B,
submitted for publication.
[135] R.B. Nellas, S.J. Keasler, J.I. Siepmann, and B. Chen, 'Exploring the discrepancies between experiment, theory, and
simulation for the homogeneous gas-to-liquid nucleation of 1-pentanol,' J. Chem. Phys.,
submitted for publication.
[134] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'Size and shape effects on the retention of polycyclic aromatic
hydrocarbons in reversed-phase liquid chromatography,' Anal. Chem.,
submitted for publication.
[133] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'Investigation of the driving forces for retention in
reversed-phase liquid chromatography: Monte Carlo simulations of
solute partitioning between n-hexadecane and various
aqueous-organic mixtures,' Fluid Phase Equil.
300, online (2009).
[132] J.L. Lewin, K.A. Maerzke, N.E. Schultz, R.B. Ross, and J.I. Siepmann, 'Prediction of Hildebrand solubility parameters of acrylate and
methacrylate monomers and their mixtures by molecular simulation,' J. Appl. Polym. Sci.
115, online (2010).
[131] K.A. Maerzke and J.I. Siepmann, 'Monte Carlo simulations of binary mixtures of nitrotoluene
isomers with n-decane,' J. Phys. Chem. B
113, 13752-13760 (2009).
[130] J. Schmidt, J. VandeVondele, I-F.W. Kuo, D. Sebastiani, J.I. Siepmann, J. Hutter, and C.J. Mundy, 'Isobaric-Isothermal Molecular Dynamics Simulations Utilizing
Density Functional Theory:
An Assessment of the Structure and Density of Water at
Near-Ambient Conditions,' J. Phys. Chem. B
113, 11959-11964 (2009).
[129] K.A. Maerzke, M.J. McGrath, I-F.W. Kuo, G. Tabacchi, J.I. Siepmann, and C.J. Mundy, 'Vapor-liquid phase equilibria of water modelled by a Kim-Gordon
potential,' Chem. Phys. Lett.
479, 60-64 (2009).
[128] S.M. Kathmann, G.K. Schenter, B.C. Garrett, B. Chen, and J.I. Siepmann, 'The thermodynamics and kinetics of nanoclusters controlling
gas-to-particle nucleation,' J. Phys. Chem. C
113, 10354–10370 (2009).
[127] K.A. Maerzke, N.E. Schultz, R.B. Ross, and J.I. Siepmann, 'TraPPE-UA force field for acrylates and Monte Carlo simulations
for their mixtures with alkanes and alcohols,' J. Phys. Chem. B
113, 6415-6425 (2009).
[126] X.S. Zhao, J.I. Siepmann, W. Xu, Y.-H. Kiang, A.R. Sheth, and S. Karaborni, 'Exploring the formation of multiple layer hydrates for a complex
pharmaceutical compound,' J. Phys. Chem. B
113, 5929-5937 (2009).
[125] K.A. Maerzke, G. Murdachaew, C.J. Mundy, G.K. Schenter, and J.I. Siepmann, 'Self-consistent polarization density functional theory:
Application to Argon,' J. Phys. Chem. A
113, 2075-2085 (2009).
[124] K.E. Anderson, S.L. Mielke, J.I. Siepmann, and D.G. Truhlar, 'Bond angle distribution of carbon dioxide in the gas,
supercritical, and solid phases,' J. Phys. Chem. A
113, 2053-2059 (2009).
[123] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'The effects of chain length, embedded polar groups, pressure, and
pore shape on structure and retention in reversed-phase liquid
chromatography: Molecular-level insights from Monte Carlo simulations,' J. Chromatogr. A
1216, 2320-2331 (2009).
Reviews and Conference Proceedings [R21] R. Ding, J. Gao, B. Chen, J.I. Siepmann, and Y. Liu, 'Web-based visualization of atmospheric nucleation processes using Java3D,' IEEE CCGrid'09 Workshop on e-Science/e-Research Visualization, accepted for publication. [R20] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'Understanding the retention mechanism in reversed-phase liquid chromatography: Insights from molecular simulation,' Adv. Chromatogr., submitted for publication. top of page
2008 Research Articles
[122] N. Rai, D. Bhatt, J.I. Siepmann, and L.E. Fried, 'Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene
(TATB): Pressure and temperature effects for the solid phase and
vapor-liquid phase equilibria,' J. Chem. Phys.
129, art. no. 194510/8 pages (2008).
[121] M.-B.H. Ketko, J.L. Rafferty, J.I. Siepmann, and J.J. Potoff, 'Development of the TraPPE-UA force field for ethylene oxide,' Fluid Phase Equil.
274, 44-49 (2008).
[120] K.E. Anderson, J.I. Siepmann, P.H. McMurry, and J. VandeVondele, 'Importance of the number of acid molecules and the strength of
the base for double-ion formation in
(H2SO4)m•base•(H2O)6
clusters,' J. Am. Chem. Soc.
130, 14144-14147 (2008).
[119] K.E. Anderson, L.C. Grauvilardell, M.M. Hirschmann, and J.I. Siepmann, 'Structure and speciation in hydrous silica melts. 2. Pressure effects,' J. Phys. Chem. B
112, 13015-13021 (2008).
[118] K.E. Anderson, M.M. Hirschmann, and J.I. Siepmann, 'Structure and speciation in hydrous silica melts. 1. Temperature
and composition effects,' J. Phys. Chem. B
112, 13005-13014 (2008).
[117] I-F.W. Kuo, C.J. Mundy, M.J. McGrath, and J.I. Siepmann, 'Structure of the methanol liquid-vapor interface: A comprehensive
particle-based simulation study,' J. Phys. Chem. C
112, 15412-15418 (2008).
[116] K.E. Anderson and J.I. Siepmann, 'Solubility in supercritical carbon dioxide: Importance of the
Poynting correction and entrainer effects,' J. Phys. Chem. B
112, 11374-11380 (2008).
[115] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'Influence of bonded-phase coverage in reversed-phase liquid
chromatography via molecular simulation. II. Effects on solute
retention,' J. Chromatogr. A
1204, 20-27 (2008).
[114] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'Influence of bonded-phase coverage in reversed-phase liquid
chromatography via molecular simulation. I. Effects on chain
conformation and interfacial properties,' J. Chromatogr. A
1204, 11-19 (2008).
[113] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, 'Molecular-level comparison of alkylsilane and polar-embedded
reversed-phase liquid chromatography systems,' Anal. Chem.
80, 6214-6221 (2008).
[112] N.P. Wells, M.J. McGrath, J.I. Siepmann, D.F. Underwood, and D.A. Blank, 'Excited state hydrogen bond dynamics: Coumarin 102 in
acetonitrile:water binary mixtures,' J. Phys. Chem. A
112, 2511-2514 (2008).
[111] N. Rai, A.J. Wagner, R.B. Ross, and J.I. Siepmann, 'Application of the TraPPE force field to predicting the
Hildebrand solubility parameters of organic solvents and monomer
units,' J. Chem. Theor. Comp.
4, 136-144 (2008).
[110] B.L. Eggimann and J.I. Siepmann, 'Size-effects on the solvation of anions at the aqueous
liquid-vapor interface,' J. Phys. Chem. C
112, 210-218 (2008).
Reviews and Conference Proceedings [R19] J.L. Rafferty, L. Zhang, N.D. Zhuravlev, K.E. Anderson, B.L. Eggimann, M.J. McGrath, and J.I. Siepmann, 'Large-scale Monte Carlo simulations for aggregation, self-assembly and phase equilibria,' in "Large Scale Molecular Dynamics, Nanoscale and Mesoscale Modeling and Simulation," pp. 189-200, eds. R.B. Ross and S. Mohanty, Wiley Publishing, 2008. [R18] N.E. Schultz, A.W. Jasper, D. Bhatt, J.I. Siepmann, and D.G. Truhlar, 'Al nanoparticles: Accurate potential energy functions and physical properties,' in "Large Scale Molecular Dynamics, Nanoscale and Mesoscale Modeling and Simulation," pp. 169-188, eds. R.B. Ross and S. Mohanty, Wiley Publishing, 2008. top of page
2007 Research Articles
[109] Z.H. Li, D. Bhatt, N.E. Schultz, J.I. Siepmann, and D.G. Truhlar, 'Free energies of formation of metal clusters and nanoparticles
from molecular simulation: Aln with n = 2-60,' J. Phys. Chem. C
111, 16227-16242 (2007).
[108] N. Rai, J.I. Siepmann, N.E. Schultz, and R.B. Ross, 'Pressure dependence of the Hildebrand solubility parameter and
the internal pressure: Monte Carlo simulations for external
pressures up to 300 MPa,' J. Phys. Chem. C
111, 15634-15641 (2007).
[107] M.S. Kelkar, J.L. Rafferty, J.I. Siepmann, and E.J. Maginn, 'Prediction of viscosities and vapor-liquid equilibria for five
polyhydric alcohols by molecular simulation,' Fluid Phase Equil.
260, 218-231 (2007).
[106] N. Rai, J.L. Rafferty, A. Maiti, and J.I. Siepmann, 'Prediction of the bubble point pressure for the binary mixture of
ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble
Monte Carlo simulations using the TraPPE force field,' Fluid Phase Equil.
260, 199-211 (2007).
[105] B.L. Eggimann, J.I. Siepmann, and L.E. Fried, 'Application of the TraPPE force field to predicting isothermal
pressure-volume curves at high pressures and high temperatures,' Intl. J. Thermophys.
28, 796-804 (2007).
[104] N. Rai and J.I. Siepmann, 'Transferable potentials for phase equilibria. 9. Explicit-hydrogen
description of benzene and 5-membered and 6-membered heterocyclic
aromatic compounds,' J. Phys. Chem. B
111, 10790-10799 (2007).
[103] J.L. Rafferty, L. Zhang, J.I. Siepmann, and M.R. Schure, 'Retention mechanism in reversed-phase liquid chromatography: A
molecular perspective,' Anal. Chem.
79, 6551-6558 (2007).
[102] M.J. McGrath, J.I. Siepmann, I-F.W. Kuo, and C.J. Mundy, 'Spatial correlation of dipole fluctuations in liquid water,' Mol. Phys.
105, 1411-1417 (2007).
[101] R.B. Nellas, B. Chen, and J.I. Siepmann, 'Dumbbells and onions in ternary nucleation,' Phys. Chem. Chem. Phys.
9, 2779-2781 (2007).
[100] L. Sun, J.I. Siepmann, and M.R. Schure, 'Monte Carlo simulations of an isolated n-octadecane chain solvated in water-acetonitrile mixtures,' J. Chem. Theor. Comp.
3, 350-357 (2007).
Reviews and Conference Proceedings [R17] K.E. Anderson and J.I. Siepmann, 'Molecular Simulation Approaches to Solubility,' in "Developments and Applications in Solubility," pp. 171-187, eds. T.M. Letcher, Royal Society of Chemistry, 2007. top of page
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