Search Results - "Siepmann, J.I."

Intermolecular potentials and vapor–liquid phase equilibria of perfluorinated alkanes by Cui, S.T., Siepmann, J.I., Cochran, H.D., Cummings, P.T.

“…We propose 2 sets of intermolecular potentials for a united atom model of linear perfluorinated alkanes in their fluid states. Configurational-bias Monte Carlo…”
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Discovery of Nanoporous Materials and Extraction Solvents for Challenging Separations Using Predictive Modeling by Siepmann, J. I.

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Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models by McGrath, Matthew J, Kuo, I-F Will, Ngouana W, Brice F, Ghogomu, Julius N, Mundy, Christopher J, Marenich, Aleksandr V, Cramer, Christopher J, Truhlar, Donald G, Siepmann, J Ilja

“…The Gibbs free energy of solvation and dissociation of hydrogen chloride in water is calculated through a combined molecular simulation/quantum chemical…”
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Molecular simulation study of the bonded-phase structure in reversed-phase liquid chromatography with neat aqueous solvent by Zhang, Ling, Sun, Li, Siepmann, J.I., Schure, Mark R.

“…The dramatic loss of retention in reversed-phase liquid chromatography when switching to 100% aqueous solvent and stopping flow (depressurizing) has long…”
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Simulating the Adsorption of Alkanes in Zeolites by Smit, Berend, Siepmann, J. Ilja

“…The configurational-bias Monte Carlo technique is applied to simulate the adsorption of long chain alkanes in zeolites. This simulation technique is several…”
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Simulating Retention in Gas−Liquid Chromatography by Martin, Marcus G., Siepmann, J. Ilja, Schure, Mark R.

“…Accurate predictions of retention times, retention indices, and partition constants are a long sought-after goal for theoretical studies in chromatography…”
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Computer Simulations of the Energetics and Siting of n-Alkanes in Zeolites by Smit, Berend, Siepmann, J. Ilja

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Origins of the Solvent Chain-Length Dependence of Gibbs Free Energies of Transfer by Martin, Marcus G, Zhuravlev, Nikolaj D, Chen, Bin, Carr, Peter W, Siepmann, J. Ilja

“…Experimentally measured partition coefficients show that the solubilities of small solutes in normal alkanes depend on the solvent chain length (n C). The…”
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Simulating retention in gas-liquid chromatography : Benzene, toluene, and xylene solutes by WICK, C. D, MARTIN, M. G, SIEPMANN, J. I, SCHURE, M. R

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Web-Based Visualization of Atmospheric Nucleation Processes Using Java3D by Ding, R., Jinzhu Gao, Chen, B., Siepmann, J.I., Yi Liu

“…With the development of science, research on data analysis is becoming increasingly important. However, sometimes it is difficult to draw a conclusion from a…”
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