2010

Research Articles

Thermodynamic, Structural and Transport Properties of Tetramethyl Ammonium Fluoride: First Principles Molecular Dynamics Simulations of an Unusual Ionic Liquid

[140] B.S. Mallik and J.I. Siepmann, "Thermodynamic, structural and transport properties of tetramethyl ammonium fluoride: First principles molecular dynamics simulations of an unusual ionic liquid," J. Phys. Chem. B 114, 12577-12584 (2010). DOI: 10.1021/jp104261h

Vapor-liquid nucleation of argon: Exploration of various intermolecular potentials

[139] M.J. McGrath, J.N. Ghogomu, N.T. Tsona, J.I. Siepmann, B. Chen, I. Napari, and H. Vehkamaki, "Vapor-liquid nucleation of argon: Exploration of various intermolecular potentials," J. Chem. Phys. 133, art. no. 084106/11 pages (2010). DOI: 10.1063/1.3474945

First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride

[138] M.J. McGrath, J.N. Ghogomu, C.J. Mundy, I-F.W. Kuo, and J.I. Siepmann, "First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride," Phys. Chem. Chem. Phys. 12, 7678-7687 (2010). DOI: 10.1039/B924506E

 

[137] L. Zhang and J.I. Siepmann, "Development of the TraPPE force field for ammonia," Collect. Czech. Chem. Commun. 75, 577-591 (2010). DOI: 10.1135/cccc2009540

Exploring the discrepancies between experiment, theory, and simulation for the homogeneous gas-to-liquid nucleation of 1-pentanol

[136] 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. 132, art. no. 164517/9 pages (2010). DOI: 10.1063/1.3368116

Effects of an Applied Electric Field on the Vapor−Liquid Equilibria of Water, Methanol, and Dimethyl Ether

[135] 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 114, 4261-4270 (2010). DOI: 10.1021/jp9101477

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

[134] 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. 290, 25-35 (2010). DOI: 10.1016/j.fluid.2009.10.010

Prediction of Hildebrand solubility parameters of acrylate and methacrylate monomers and their mixtures by molecular simulation

[133] 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. 116, 1-9 (2010). DOI: 10.1002/app.31232

 

Reviews and Conference Proceedings

 

[R22] J.L. Lewin, N. Rai, K.A. Maerzke, D. Bhatt, J.I. Siepmann, A. Maiti, and L.E. Fried, "Predicting the solvation free energy of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) in organic solvents," in Energetic Materials: Thermophysical Properties, Predictions, and Experimental Measurements, Eds. V.M. Boddu and P. Redner, CRC Press: Boca Raton, FL, 2010, pp. 63-76.

 

[R21] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, "Understanding the retention mechanism in reversed-phase liquid chromatography: Insights from molecular simulation," Advances in Chromatography 48, Eds. E. Grushka and N. Grinberg, CRC Press: Boca Raton, FL, 2010, pp. 1-55.