个人简介

Award for Outstanding Contributions to Postbaccalaureate, Graduate, and Professional Education, 2010 Distinguished McKnight University Professorship, 2006 Fellow, Minnesota Supercomputing Institute, 2000 Alfred P. Sloan Foundation Research Fellowship, 1998 McKnight Land Grant Professorship, 1996 Camille & Henry Dreyfus New Faculty Award, 1994

研究领域

Chemical Physics/Chemical Theory & Computation/Environmental & Green Chemistry/Nanoscience & Materials Chemistry/Energy & Catalysis/Analytical & Bioanalytical Chemistry

Our research efforts are driven by the desire to learn about complex chemical systems on the microscopic level. We focus on understanding how molecular architecture and composition influence structure, phase behavior and function of the system of interest. Our group is developing transferable force fields and novel Monte Carlo algorithms. These allow us to predict both accurate and precise thermodynamic data for a wide range of chemical systems, including those not amenable to conventional simulation approaches and for which experimental data are not readily accessible. We apply these techniques to solve challenging problems in separation science.

近期论文

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K.E. Anderson, C.J. Mundy, M.M. Hirschmann, and J.I. Siepmann, 'First principles molecular dynamics simulations of hydrous silica melts,' Phys. Earth Planet. Inter., submitted for publication. S.J. Keasler and J.I. Siepmann, 'Understanding the sensitivity of nucleation free energies: The role of supersaturation and temperature,' Phys. Rev. Lett., submitted for publication. P. Bai and J.I. Siepmann, 'Assessment and optimization of configurational-bias Monte Carlo particle swap strategies for simulations of water in the Gibbs ensemble,' J. Chem. Theor. Comp., submitted for publication. N. Rai, K.A. Maerzke, and J.I. Siepmann, 'Structural analysis of liquid benzene and toluene: Confirming the preference for Y-shaped arrangements,' J. Phys. Chem. Lett., submitted for publication. E.O. Fetisov and J.I. Siepmann, 'Prediction of vapor-liquid coexistence properties and critical points of polychlorinated biphenyls from Monte Carlo simulations with the TraPPE−EH force field,' J. Chem. Eng. Data 59, 3301-3306 (2014). C.H. Wang, P. Bai, J.I. Siepmann, and A.E. Clark, 'Deconstructing hydrogen-bond networks in confined nanoporous materials: Implications for alcohol-water separation,' J. Phys. Chem. C 118, 19723-19732 (2014). P. Bai, D.H. Olson, M. Tsapatsis, and J.I. Siepmann, 'Understanding the unusual adsorption behavior in hierarchical zeolite nanosheets,' ChemPhysChem 15, 2225-2229 (2014). S. Wenzel, H. Nemec, K.E. Anderson, and J.I. Siepmann, 'Monte Carlo simulations of thin hydrocarbon films: Composition heterogeneity and structure at the solid-liquid and liquid-vapor interfaces,' Langmuir 30, 3086-3094 (2014). B.L. Eggimann, A.J. Sunnarborg, H.D. Stern, A.P. Bliss, and J.I. Siepmann, 'An online parameter and property database for the TraPPE force field,' Molec. Simul. 40, 101-105 (2014). P. Bai, P. Ghosh, J. Sung, D. Kohen, J.I. Siepmann, and R.Q. Snurr, 'A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704,' Fluid Phase Equil. 366, 146-151 (2014). J. Friedrich, H. Yu, H.R. Leverentz, P. Bai, J.I. Siepmann, and D.G. Truhlar, 'Water 26-mers drawn from bulk simulations: Benchmark binding energies for unprecedentedly large water clusters and assessment of the electrostatically embedded three-body and pairwise additive approximations ,' J. Phys. Chem. Lett. 5, 666-670 (2014). S.J. Keasler, P. Bai, M. Tsapatsis, and J.I. Siepmann, 'Concentration effects on the selective extraction of ethanol from aqueous solution using silicalite-1 and decanol isomers,' Fluid Phase Equil. 362, 118-124 (2014). P. Bai, M. Tsapatsis, and J.I. Siepmann, 'TraPPE-zeo: Transferable potentials for phase equilibria force field for all-silica zeolites,' J. Phys. Chem. C 117, 24375-24387 (2013). A.D. Cortes-Morales, I.G. Econonmou, C.J. Peters, and J.I. Siepmann, 'Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations,' Molec. Simul. 39, 1135-1142 (2013). B.L. Eggimann, V.V. Vostrikov, G. Veglia, and J.I. Siepmann, 'Modeling helical proteins using residual dipolar couplings, sparse long-range distance constraints and a simple residue-based force field,' Theor. Chem. Acc. 132, art. no. 1388 (16 pages) (2013). P. Bai, J.I. Siepmann, and M.W. Deem, 'Adsorption of glucose into zeolite beta from aqueous solution,' AIChE J. 59, 3523-3529 (2013). M.J. McGrath, I-F.W. Kuo, B.F. Ngouana, J.N. Ghogomu, C.J. Mundy, A.V. Marenich, C.J. Cramer, D.G. Truhlar, and J.I. Siepmann, 'Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models,' Phys. Chem. Chem. Phys. 15, 13578-13585 (2013). S.J. Keasler, J.L. Lewin, N.E. Schultz, R.B. Ross, N.M. Gryska, M. Nakamura, and J.I. Siepmann, 'Molecular insights for the optimization of solvent-based selective extraction of ethanol from fermentation broths,' AIChE J. 59, 3065-3070 (2013). P. Bai and J.I. Siepmann, 'Selective adsorption from dilute solutions: Gibbs ensemble Monte Carlo simulations,' Fluid Phase Equil. 351, 1-6 (2013). H.R. Leverentz, J.I. Siepmann, D.G. Truhlar, V. Loukonen, and H. Vehkamaki, 'Energetics of atmospherically implicated clusters made of sulfuric acid, ammonia, and dimethyl amine,' J. Phys. Chem. A 117, 3819-3825 (2013). N. Rai and J.I. Siepmann, 'Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds,' J. Phys. Chem. B 117, 273-288 (2013). S.L. Mielke, M. Dinpajooh, J.I. Siepmann, and D.G. Truhlar, 'Efficient methods for including quantum effects in Monte Carlo calculations on large systems: Extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions,' J. Chem. Phys. 138, 014110/15 pages (2013).