2000 - 2009

2009

Research Articles

Web-based visualization and analysis of atmospheric nucleation processes

[132] J. Gao, R. Ding, Y. Liu, B. Chen, X. Cui, and J.I. Siepmann, "Web-based visualization and analysis of atmospheric nucleation processes," International Journal of u- and e- Service, Science and Technology 2, 25-38 (2009).

Monte Carlo Simulations of Binary Mixtures of Nitrotoluene Isomers with n-Decane

[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). DOI: 10.1021/jp902631f

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

[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). DOI: 10.1021/jp901990u

vapor-liquid_phase_equilibria_of_water_modelled_by_a_kim-gordon_potential.jpg

[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). DOI: 10.1016/j.cplett.2009.07.111

Thermodynamics and Kinetics of Nanoclusters Controlling Gas-to-Particle Nucleation

[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). DOI: 10.1021/jp8092226

TraPPE-UA Force Field for Acrylates and Monte Carlo Simulations for Their Mixtures with Alkanes and Alcohols

[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). DOI: 10.1021/jp810558v

Exploring the Formation of Multiple Layer Hydrates for a Complex Pharmaceutical Compound

[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). DOI: 10.1021/jp808164t

Self-Consistent Polarization Density Functional Theory: Application to Argon

[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). DOI: 10.1021/jp808767y

Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases

[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). DOI: 10.1021/jp808711y

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

[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). DOI: 10.1016/j.chroma.2008.12.088

 

Reviews and Conference Proceedings

Web-Based Visualization of Atmospheric Nucleation Processes Using Java3D

[R20] R. Ding, J. Gao, B. Chen, J.I. Siepmann, and Y. Liu, "Web-based visualization of atmospheric nucleation processes using Java3D," in Proceedings of the 2009 9th IEEE/ACM International Symposium on Cluster Computing and the Grid, CCGRID '09 IEEE Computer Society: Washington, DC, 2009, pp. 597-602.

2008

Research Articles

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

[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). DOI: 10.1063/1.3006054

Development of the TraPPE-UA force field for ethylene oxide

[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). DOI: 10.1016/j.fluid.2008.08.013

Importance of the Number of Acid Molecules and the Strength of the Base for Double-Ion Formation in (H2SO4)m·Base·(H2O)6 Clusters

[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). DOI: 10.1021/ja8019774

Structure and Speciation in Hydrous Silica Melts. 2. Pressure Effects

[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). DOI: 10.1021/jp802255y

Structure and Speciation in Hydrous Silica Melts. 1. Temperature and Composition Effects

[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). DOI: 10.1021/jp802253d

Structure of the Methanol Liquid−Vapor Interface: A Comprehensive Particle-Based Simulation Study

[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). DOI: 10.1021/jp8037126

Solubility in Supercritical Carbon Dioxide: Importance of the Poynting Correction and Entrainer Effects

[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). DOI: 10.1021/jp802374c

Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation: II. Effects on solute retention

[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). DOI: 10.1016/j.chroma.2008.07.038

[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). DOI: 10.1016/j.chroma.2008.07.037

Molecular-Level Comparison of Alkylsilane and Polar-Embedded Reversed-Phase Liquid Chromatography Systems

[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). DOI: 10.1021/ac8005473

Excited State Hydrogen Bond Dynamics:  Coumarin 102 in Acetonitrile−Water Binary Mixtures

[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). DOI: 10.1021/jp710889t

Application of the TraPPE Force Field for Predicting the Hildebrand Solubility Parameters of Organic Solvents and Monomer Units

[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). DOI: 10.1021/ct700135j

Size Effects on the Solvation of Anions at the Aqueous Liquid−Vapor Interface

[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). DOI: 10.1021/jp076054d

 

Reviews and Conference Proceedings

Large-Scale Monte Carlo Simulations for Aggregation, Self-Assembly, and Phase Equilibria

[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 Multiscale Simulation Methods for Nanomaterials, Eds. R.B. Ross and S. Mohanty, John Wiley & Sons, Inc.: Hoboken, NJ, 2008, pp. 189-200. DOI: 10.1002/9780470191675.ch11

Aluminum Nanoparticles: Accurate Potential Energy Functions and Physical Properties

[R18] N.E. Schultz, A.W. Jasper, D. Bhatt, J.I. Siepmann, and D.G. Truhlar, "Aluminum nanoparticles: Accurate potential energy functions and physical properties," in Multiscale Simulation Methods for Nanomaterials, Eds. R.B. Ross and S. Mohanty, John Wiley & Sons, Inc.: Hoboken, NJ, 2008, pp. 169-188. DOI: 10.1002/9780470191675.ch10

2007

Research Articles

Free Energies of Formation of Metal Clusters and Nanoparticles from Molecular Simulations:  Aln with n = 2−60

[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). DOI: 10.1021/jp073559v

Pressure Dependence of the Hildebrand Solubility Parameter and the Internal Pressure:  Monte Carlo Simulations for External Pressures up to 300 MPa

[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). DOI: 10.1021/jp071970c

[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). DOI: 10.1016/j.fluid.2007.06.033

[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). DOI: 10.1016/j.fluid.2007.06.034

Application of the TraPPE Force Field to Predicting Isothermal Pressure–Volume Curves at High Pressures and High Temperatures

[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, 3301-3306 (2007). DOI: 10.1007/s10765-007-0208-9

Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds

[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). DOI: 10.1021/jp073586l

Retention Mechanism in Reversed-Phase Liquid Chromatography:  A Molecular Perspective

[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). DOI: 10.1021/ac0705115

Spatial correlation of dipole fluctuations in liquid water

[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).  DOI: 10.1080/00268970701364938

Dumbbells and onions in ternary nucleation

[101] R.B. Nellas, B. Chen, and J.I. Siepmann, "Dumbbells and onions in ternary nucleation," Phys. Chem. Chem. Phys., 9, 2779-2781 (2007). DOI: 10.1039/B705385A

[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). DOI: 10.1021/ct600239z

 

Reviews and Conference Proceedings

 

[R17] K.E. Anderson and J.I. Siepmann, "Molecular simulation appropaches to solubility," in Developments and Applications in Solubility, Ed. T.M. Letcher, RSC Publishing: Cambridge, 2007, pp. 171-187. DOI:10.1039/9781847557681-00171

2006

Research Articles 

Vapor–liquid equilibria of water from first principles: comparison of density functionals and basis sets

[99] M.J. McGrath, J.I. Siepmann, I-F.W. Kuo, and C.J. Mundy, "Vapor-liquid equilibria of water from first principles: Comparison of density functionals and basis sets," Mol. Phys., 104, 3619-3626 (2006). DOI: 10.1080/00268970601014781

Phase Behavior of Elemental Aluminum Using Monte Carlo Simulations

[98] D. Bhatt, N.E. Schultz, A.W. Jasper, J.I. Siepmann, and D.G. Truhlar, "Phase behavior of elemental aluminum using Monte Carlo simulations," J. Phys. Chem. B, 110, 26135-26142 (2006). DOI: 10.1021/jp064169w

Time-Dependent Properties of Liquid Water:  A Comparison of Car−Parrinello and Born−Oppenheimer Molecular Dynamics Simulations

[97] I-F.W. Kuo, C.J. Mundy, M.J. McGrath, and J.I. Siepmann, "Time-dependent properties of liquid water: A comparison of Car-Parrinello and Born-Oppenheimer molecular dynamics," J. Chem. Theor. Comp., 2, 1274-1281 (2006). DOI: 10.1021/ct6001913

 Retention in gas–liquid chromatography with a polyethylene oxide stationary phase: Molecular simulation and experiment

[96] L. Sun, J.I. Siepmann, W.L. Klotz, and M.R. Schure, "Retention in gas-liquid chromatography with a polyethylene oxide stationary phase: Molecular simulation and experiment," J. Chromatogr. A, 1126, 373-380 (2006). DOI: 10.1016/j.chroma.2006.05.084

Conformation and Solvation Structure for an Isolated n-Octadecane Chain in Water, Methanol, and Their Mixtures

[95] L. Zhang, J.L. Rafferty, J.I. Siepmann, B. Chen, and M.R. Schure, "Chain conformation and solvent partitioning in reversed-phase liquid chromatography: Monte Carlo simulations for various water/methanol concentrations," J. Chromatogr. A, 1126, 219-231 (2006). DOI: 10.1021/jp0602631

Monte Carlo Calculations for the Solid-State Properties of Warfarin Sodium 2-Propanol Solvate

[94] C.D. Wick, J.I. Siepmann, A.R. Sheth, D.J.W. Grant, and S. Karaborni, "Monte Carlo calculations for the solid-state properties of warfarin sodium 2-propanol solvate," Cryst. Growth Des., 6, 1318-1323 (2006). DOI: 10.1021/cg050542y

Conformation and Solvation Structure for an Isolated n-Octadecane Chain in Water, Methanol, and Their Mixtures

[93] L. Sun, J.I. Siepmann, and M.R. Schure, "Conformation and solvation structure for an isolated n-octadecane chain in water, methanol, and their mixtures," J. Phys. Chem. B, 110, 10519-10525 (2006). DOI: 10.1021/jp0602631

Direct calculation of Henry’s law constants from Gibbs ensemble Monte Carlo simulations: nitrogen, oxygen, carbon dioxide and methane in ethanol

[92] L. Zhang and J.I. Siepmann, "Direct calculation of Henry's law constants from Gibbs ensemble Monte Carlo simulations: Nitrogen, oxygen, carbon dioxide, and methane in ethanol," Theor. Chem. Acc., 115, 391-397 (2006). DOI: 10.1007/s00214-005-0073-1

Viscous Water Meniscus under Nanoconfinement

[91] R.C. Major, J.E. Houston, M.J. McGrath, J.I. Siepmann, and X.-Y. Zhu, "Viscous water meniscus under nano-confinement," Phys. Rev. Lett., 96, art. no. 177803/4 (2006). DOI: 10.1103/PhysRevLett.96.177803

Critical Properties of Aluminum

[90] D. Bhatt, A.W. Jasper, N.E. Schultz, J.I. Siepmann, and D.G. Truhlar, "Critical properties of aluminum," J. Am. Chem. Soc., 128, 4224-4225 (2006). DOI: 10.1021/ja0577950

Structure and Dynamics of the Aqueous Liquid−Vapor Interface:  A Comprehensive Particle-Based Simulation Study

[89] I-F.W. Kuo, C.J. Mundy, B.L. Eggimann, M.J. McGrath, J.I. Siepmann, B. Chen, J. Vieceli, and D.J. Tobias, "Structure, dynamics, and thermodynamics of the aqueous liquid-vapor interface: A comprehensive particle-based simulations study," J. Phys. Chem. B, 110, 3738-3746 (2006). DOI: 10.1021/jp056330t

Microscopic Structure and Solvation in Dry and Wet Octanol

[88] B. Chen and J.I. Siepmann, "Microscopic structure and solvation in dry and wet octanol," J. Phys. Chem. B, 110, 3555-3563 (2006). DOI: 10.1021/jp0548164

Simulating Fluid-Phase Equilibria of Water from First Principles

[87] M.J. McGrath, J.I. Siepmann, I-F.W. Kuo, C.J. Mundy, J. VandeVondele, J. Hutter, F. Mohamed, and M. Krack, "Simulating fluid phase equilibria of water from first principles," J. Phys. Chem. A, 110, 640-646 (2006). DOI: 10.1021/jp0535947

2005

Research Articles

Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene

[86] N. Lubna, G. Kamath, J.J. Potoff, N. Rai, and J.I. Siepmann, "Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene," J. Phys. Chem. B, 109, 24100-24107 (2005). DOI: 10.1021/jp0549125

Effects of Conformational Distributions on Sigma Profiles in COSMO Theories

[85] S. Wang, J.M. Stubbs, J.I. Siepmann, and S.I. Sandler, "Effects of conformational distributions on sigma profiles in COSMO theories," J. Phys. Chem. A, 109, 1-6 (2005). DOI: 10.1021/jp053859h

Partial Molar Volume and Solvation Structure of Naphthalene in Supercritical Carbon Dioxide:  A Monte Carlo Simulation Study

[84] J.M. Stubbs, D.D. Drake-Wilhelm, and J.I. Siepmann, "Partial molar volume and solvation structure of naphthalene in supercritical carbon dioxide: A Monte Carlo study," J. Phys. Chem. B, 109, 19885-19892 (2005). DOI: 10.1021/jp0502656

Transferable Potentials for Phase Equilibria. 7. Primary, Secondary, and Tertiary Amines, Nitroalkanes and Nitrobenzene, Nitriles, Amides, Pyridine, and Pyrimidine

[83] C.D. Wick, J.M. Stubbs, N. Rai, and J.I. Siepmann, "Transferable potentials for phase equilibria. 7. United-atom description for nitrogen, amines, amides, nitriles, pyridine and pyrimidine," J. Phys. Chem. B, 109, 18974-18982 (2005). DOI: 10.1021/jp0504827

Isobaric–Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions

[82] M.J. McGrath, J.I. Siepmann, I-F.W. Kuo, C.J. Mundy, J. VandeVondele, J. Hutter, F. Mohamed, and M. Krack, "Isobaric-isothermal Monte Carlo simulations from first principles: Applications to liquid water at ambient conditions," ChemPhysChem, 6, 1894-1901 (2005). DOI: 10.1002/cphc.200400580

Microscopic Origins for the Favorable Solvation of Carbonate Ether Copolymers in CO2

[81] C.D. Wick, J.I. Siepmann, and D.N. Theodorou, "Microscopic origins for the favorable solvation of carbonate ether copolymers in carbon dioxide," J. Am. Chem. Soc., 127, 12338-12342 (2005). DOI: 10.1021/ja0510008

figure

[80] L. Sun, C.D. Wick, J.I. Siepmann, and M.R. Schure, "Temperature dependence of hydrogen bonding: An investigation of the retention of primary and secondary alcohols in gas-liquid chromatography," J. Phys. Chem. B, 109, 15118-15125 (2005). DOI: 10.1021/jp0512006

Molecular simulation study of the bonded-phase structure in reversed-phase liquid chromatography with neat aqueous solvent

[79] L. Zhang, L. Sun, J.I. Siepmann, and M.R. Schure, "A molecular simulation study of the bonded-phase structure in reversed-phase liquid chromatography with neat aqueous solvent," J. Chromatogr. A, 1079, 127-135 (2005). DOI: 10.1016/j.chroma.2005.03.124

Elucidating the Vibrational Spectra of Hydrogen-Bonded Aggregates in Solution:  Electronic Structure Calculations with Implicit Solvent and First-Principles Molecular Dynamics Simulations with Explicit Solvent for 1-Hexanol in n-Hexane

[78] J.M. Stubbs and J.I. Siepmann, "Elucidating the vibrational spectra of hydrogen-bonded aggregates in solution: Electronic structure calculations with implicit solvent and first principles molecular dynamics simulations with explicit solvent for 1-hexanol in n-hexane," J. Am. Chem. Soc., 127, 4722-4729 (2005). DOI: 10.1021/ja044380q

Vapor−Liquid and Vapor−Solid Phase Equilibria for United-Atom Benzene Models near Their Triple Points:  The Importance of Quadrupolar Interactions

[77] X.S. Zhao, B. Chen, S. Karaborni, and J.I. Siepmann, "Vapor-liquid and vapor-solid phase equilibria for united-atom benzene models near their triple points: The importance of quadrupolar interactions," J. Phys. Chem. B, 109, 5368-5374 (2005). DOI: 10.1021/jp046339f

Simulating Vapor−Liquid Nucleation of Water:  A Combined Histogram-Reweighting and Aggregation-Volume-Bias Monte Carlo Investigation for Fixed-Charge and Polarizable Models

[76] B. Chen, J.I. Siepmann, and M.L. Klein, "Simulating vapor-liquid nucleation of water: A combined histogram-reweighting and aggregation-volume-bias Monte Carlo investigation for fixed-charge and polarizable models," J. Phys. Chem. A, 109, 1137-1145 (2005). DOI: 10.1021/jp0463722

Pressure Dependence of the Vapor−Liquid−Liquid Phase Behavior in Ternary Mixtures Consisting of n-Alkanes, n-Perfluoroalkanes, and Carbon Dioxide

[75] L. Zhang and J.I. Siepmann, "Pressure dependence of the vapor-liquid-liquid phase behavior of ternary mixtures consisting of n-alkanes, n-perfluoroalkanes and carbon dioxide," J. Phys. Chem. B, 109, 2911-2919 (2005). DOI: 10.1021/jp0482114

Simulating the vapour–liquid equilibria of large cyclic alkanes

[74] J.-S. Lee, C.D. Wick, J.M. Stubbs, and J.I. Siepmann, "Simulating the vapour-liquid equilibria of large cyclic alkanes," Mol. Phys., 103, 99-104 (2005). DOI: 10.1080/00268970412331303341

 

Reviews and Conference Proceedings

Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles

[R16] M.J. McGrath, J.I. Siepmann, I-F.W. Kuo, C.J. Mundy, J. VandeVondele, M. Sprik, J. Hutter, F. Mohamed, M. Krack, and M. Parrinello, "Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles," Comput. Phys. Commun., 169, 289-294 (2005). DOI: 10.1016/j.cpc.2005.03.065

2004

Research Articles

Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones and aldehydes

[73] J.M. Stubbs, J.J. Potoff, and J.I. Siepmann, "Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones and aldehydes," J. Phys. Chem. B, 108, 17596-17605 (2004). DOI: 10.1021/jp049459w

Liquid water from first principles: Investigation of different sampling approaches

[72] I-F.W. Kuo, C.J. Mundy, M.J. McGrath, J.I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter, B. Chen, M.L. Klein, F. Mohamed, M. Krack, and M. Parrinello, "Liquid water from first principles: Investigation of different sampling approaches," J. Phys. Chem. B, 108, 12990-12998 (2004). DOI: 10.1021/jp047788i

Binary phase behavior and aggregation of dilute methanol in supercritical carbon dioxide: A Monte Carlo simulation study

[71] J.M. Stubbs and J.I. Siepmann, "Binary phase behavior and aggregation of dilute methanol in supercritical carbon dioxide: A Monte Carlo simulation study," J. Chem. Phys., 121, 1525-1534 (2004). DOI: 10.1063/1.1763842

Simulation Studies on the Effects of Mobile-Phase Modification on Partitioning in Liquid Chromatography

[70] C.D. Wick, J.I. Siepmann, and M.R. Schure, "Simulation studies on the effects of mobile phase modification in liquid chromatography," Anal. Chem., 76, 2886-2892 (2004). DOI: 10.1021/ac0352225

2003

Research Articles

Vapor-liquid and vapor-solid equilibria of fullerenes: The role of the potential shape on the triple point

[69] B. Chen, J.I. Siepmann, S. Karaborni, and M.L. Klein, "Vapor-liquid and vapor-solid equilibria of fullerenes: The role of the potential shape on the triple point," J. Phys. Chem. B, 107, 12320-12323 (2003). DOI: 10.1021/jp0361069

Temperature Dependence of Transfer Properties:  Importance of Heat Capacity Effects

[68] C.D. Wick, J.I. Siepmann, and M.R. Schure, "Temperature dependence of transfer properties: Importance of heat capacity effects," J. Phys. Chem. B, 107, 10623-10627 (2003). DOI: 10.1021/jp0223556

Simulating the Nucleation of Water/Ethanol and Water/n-Nonane Mixtures:  Mutual Enhancement and Two-Pathway Mechanism

[67] B. Chen, J.I. Siepmann, and M.L. Klein, "Simulating the nucleation of water/ethanol and water/n-nonane mixtures: Mutual enhancement and two-pathway mechanism," J. Am. Chem. Soc., 125, 3113-3118 (2003). DOI: 10.1021/ja029006+

2002

Research Articles

Vapor−Liquid Interfacial Properties of Mutually Saturated Water/1-Butanol Solutions

[66] B. Chen, J.I. Siepmann, and M.L. Klein, "Vapor-liquid interfacial properties of mutually saturated water/1-butanol solutions," J. Am. Chem. Soc., 124, 12232-12237 (2002). DOI: 10.1021/ja027130n

Vapor–liquid phase equilibria of triacontane isomers: Deviations from the principle of corresponding states

[65] N.D. Zhuravlev, M.G. Martin, and J.I. Siepmann, "Vapor-liquid phase equilibria of triacontane isomers: deviations from the principle of corresponding states," Fluid Phase Equil., 202, 307-324 (2002). DOI: 10.1016/S0378-3812(02)00137-1

Vapor−Liquid Phase Equilibria for Linear and Branched Alkane Monolayers Physisorbed on Au(111)

[64] J.J. Potoff and J.I. Siepmann, "Vapor-liquid equilibria for linear and branched alkane monolayers physisorbed on Au(111)," Langmuir, 18, 6088-6095 (2002). DOI: 10.1021/la011581o

Molecular Simulation of Concurrent Gas−Liquid Interfacial Adsorption and Partitioning in Gas−Liquid Chromatography

[63] C.D. Wick, J.I. Siepmann, and M.R. Schure, "Molecular simulation of concurrent gas-liquid interfacial adsorption and partitioning in gas-liquid chromatography," Anal. Chem., 74, 3518-3524 (2002). DOI: 10.1021/ac0200116

Temperature effects on the retention of n-alkanes and arenes in helium–squalane gas–liquid chromatography: Experiment and molecular simulation

[62] C.D. Wick, J.I. Siepmann, W.L. Klotz, and M.R. Schure, "Temperature effects on the retention of n-alkanes and arenes in helium-squalane gas-liquid chromatography: Experiment and molecular simulation," J. Chromatogr. A, 954, 181-190 (2002). DOI: 10.1016/S0021-9673(02)00171-1

Aggregation in Dilute Solutions of 1-Hexanol in n-Hexane:  A Monte Carlo Simulation Study

[61] J.M. Stubbs and J.I. Siepmann, "Aggregation in dilute solutions of 1-hexanol in n-hexane: A Monte Carlo simulation study," J. Phys. Chem. B, 106, 3968-3978 (2002). DOI: 10.1021/jp013759l

Simulating vapor–liquid nucleation of n-alkanes

[60] B. Chen, J.I. Siepmann, K.J. Oh, and M.L. Klein, "Simulating vapor-liquid nucleation of n-alkanes," J. Chem. Phys., 116, 4317-4329 (2002). DOI: 10.1063/1.1445751

Influence of Analyte Overloading on Retention in Gas−Liquid Chromatography:  A Molecular Simulation View

[59] C.D. Wick, J.I. Siepmann, and M.R. Schure, "Influence of analyte overloading on retention in gas-liquid chromatography: A molecular simulation study," Anal. Chem., 74, 37-44 (2002). DOI: 10.1021/ac0108717

2001

Research Articles

Aggregation-volume-bias Monte Carlo simulations of vapor-liquid nucleation barriers for Lennard-Jonesium

[58] B. Chen, J.I. Siepmann, K.J. Oh, and M.L. Klein, "Aggregation-volume-bias Monte Carlo simulations of vapor-liquid nucleation barriers for Lennard-Jonesium," J. Chem. Phys., 115, 10903-10913 (2001). DOI: 10.1063/1.1417536

Improving the Efficiency of the Aggregation−Volume−Bias Monte Carlo Algorithm

[57] B. Chen and J.I. Siepmann, "Improving the efficiency of the aggregation-volume-bias Monte Carlo algorithm," J. Phys. Chem. B, 105, 11275-11282 (2001). DOI: 10.1021/jp012209k

Simulation Studies of Retention in Isotropic or Oriented Liquid n-Octadecane

[56] C.D. Wick, J.I. Siepmann, and M.R. Schure, "Simulation studies of retention in isotropic and oriented liquid n-octadecane," J. Phys. Chem. B, 105, 10961-10966 (2001). DOI: 10.1021/jp012300o

Direct Gibbs Ensemble Monte Carlo Simulations for Solid−Vapor Phase Equilibria:  Applications to Lennard−Jonesium and Carbon Dioxide

[55] B. Chen, J.I. Siepmann, and M.L. Klein, "Direct Gibbs ensemble Monte Carlo simulations for solid-vapor phase equilibria: Applications to Lennard-Jonesium and carbon dioxide," J. Phys. Chem. B, 105, 9840-9848 (2001). DOI: 10.1021/jp011950p

Surface Coverages of Bonded-Phase Ligands on Silica:  A Computational Study

[54] N.D. Zhuravlev, J.I. Siepmann, and M.R. Schure, "Surface coverages of bonded-phase ligands on silica: A computational study," Anal. Chem., 73, 4006-4011 (2001). DOI: 10.1021/ac010298r

 Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols

[53] B. Chen, J.J. Potoff, and J.I. Siepmann, "Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary and tertiary alcohols," J. Phys. Chem. B, 105, 3093-3104 (2001). DOI: 10.1021/jp003882x

Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen

[52] J.J. Potoff and J.I. Siepmann, "Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide and nitrogen," AIChE J., 47, 1676-1682 (2001). DOI: 10.1002/aic.690470719

Functional self-similarity, scaling and a renormalization group calculation of the partition function for a non-ideal chain

[51] A.R. Altenberger, J.I. Siepmann, and J.S. Dahler, "Functional self similarity, scaling and a renormalization group calculation of the partition function for a non-ideal chain," Physica A, 289, 107-136 (2001). DOI: 10.1016/S0378-4371(00)00325-3

 

Reviews and Conference Proceedings

Challenges in the development of transferable force fields for phase equilibrium calculations

[R15] J.I. Siepmann, "Challenges in the development of transferable force fields for phase equilibrium calculations," in Report on Forum 2000: Fluid Properties for New Technologies, Connecting Virtual Design with Physical Reality, NIST Special Publications, Vol. 975, Eds. J.C. Rainwater, D.G. Friend, H.H.J.M. Hanley, A.H. Harvey, C.D. Holcomb, A. Laesecke, J. Magee, and C. Muzny, NIST: Boulder, CO, 2001, pp. 110-112.

Simulating retention in gas-liquid chromatography: Benzene, toluene, and xylene solutes

[R14] C.D. Wick, M.G. Martin, J.I. Siepmann, and M.R. Schure, "Simulating retention in gas-liquid chromatography: Benzene, toluene, and xylene solutes," Intl. J. Thermophys., 22, 111-122 (2001).

Monte Carlo calculations for the phase equilibria of alkanes, alcohols, water, and their mixtures

[R13] J.M. Stubbs, B. Chen, J.J. Potoff, and J.I. Siepmann, "Monte Carlo calculations for the phase equilibria of alkanes, alcohols, water, and their mixtures," Fluid Phase Equil., 183-184, 301-309 (2001). DOI: 10.1016/S0378-3812(01)00442-3

2000

Research Articles

Effect of branching on the fluid phase behavior of alkane monolayers

[50] J.J. Potoff and J.I. Siepmann, "Effect of branching on the fluid phase behavior of alkane monolayers," Phys. Rev. Lett., 85, 3460-3463 (2000).

A novel Monte Carlo algorithm for simulating strongly associating fluids: Applications to water, hydrogen fluoride, and acetic acid

[49] B. Chen and J.I. Siepmann, "A novel Monte Carlo algorithm for simulating strongly associating fluids: Applications to water, hydrogen fluoride, and acetic acid," J. Phys. Chem. B, 104, 8725-8734 (2000). DOI: 10.1021/jp001952u

Self-Adapting Fixed-End-Point Configurational-Bias Monte Carlo Method for the Regrowth of Interior Segments of Chain Molecules with Strong Intramolecular Interactions

[48] C.D. Wick and J.I. Siepmann, "Self-adapting fixed-endpoint configurational-bias Monte Carlo method for the regrowth of interior segments of chain molecules with strong intramolecular interactions," Macromolecules, 33, 7207-7218 (2000). DOI: 10.1021/ma000172g

Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes

[47] C.D. Wick, M.G. Martin, and J.I. Siepmann, "Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and of alkylbenzenes," J. Phys. Chem. B, 104, 8008-8016 (2000). DOI: 10.1021/jp001044x

Partitioning of Alkane and Alcohol Solutes between Water and (Dry or Wet) 1-Octanol

[46] B. Chen and J.I. Siepmann, "Partitioning of alkane and alcohol solutes between water and (dry or wet) 1-octanol," J. Am. Chem. Soc., 122, 6464-6467 (2000). DOI: 10.1021/ja001120+

Molecular Structure and Phase Diagram of the Binary Mixture of n-Heptane and Supercritical Ethane:  A Gibbs Ensemble Monte Carlo Study

[45] M.G. Martin, B. Chen, and J.I. Siepmann, "Molecular structure and phase diagram of the binary mixture of n-heptane and supercritical ethane: A Gibbs-ensemble Monte Carlo study," J. Phys. Chem. B, 104, 2415-2423 (2000). DOI: 10.1021/jp993212v

Development of Polarizable Water Force Fields for Phase Equilibrium Calculations

[44] B. Chen, J. Xing, and J.I. Siepmann, "Development of polarizable water force fields for phase equilibrium calculations," J. Phys. Chem. B, 104, 2391-2401 (2000). DOI: 10.1021/jp993687m

Adiabatic Nuclear and Electronic Sampling Monte Carlo Simulations in the Gibbs Ensemble:  Application to Polarizable Force Fields for Water

[43] B. Chen, J.J. Potoff, and J.I. Siepmann, "Adiabatic nuclear and electronic sampling Monte Carlo simulations in the Gibbs ensemble: Application to polarizable force fields for water," J. Phys. Chem. B, 104, 2378-2390 (2000). DOI: 10.1021/jp992459p

 

Reviews and Conference Proceedings

Exploring Multicomponent Phase Equilibria by Monte Carlo Simulations: Toward a Description of Gas-Liquid Chromatography

[R12] M.G. Martin, J.I. Siepmann, and M.R. Schure, "Exploring multicomponent phase equilibria by Monte Carlo simulations: Towards a description of gas-liquid chromatography," in Unified Chromatography, ACS Symposium Series, Vol. 748, Eds. J.F. Parcher and T.L. Chester, ACS Books: Washington, DC, 2000, pp. 82-95. DOI: 10.1021/bk-2000-0748.ch006