Search Results - "Kofke, D. A."

Integral-equation theories and Mayer-sampling Monte Carlo: a tandem approach for computing virial coefficients of simple fluids by Shaul, K.R.S., Schultz, A.J., Perera, A., Kofke, D.A.

“…Mayer-sampling Monte Carlo (MSMC) has enabled computation of higher-order virial coefficients than previously possible for a variety of potential models, but…”
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Free energy methods in molecular simulation by Kofke, David A.

“…An overview is given of methods for calculating free energies by molecular simulation. Techniques may be categorized as density-of-states methods and…”
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Heat effects of hydrogen fluoride from two thermodynamic models by VISCO, D. P, JUWONO, E, KOFKE, D. A

“…We examine two published thermodynamic models for their ability to describe the excess enthalpy and heat capacity of hydrogen fluoride (HF) over a range of…”
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Improved models for the phase behaviour of hydrogen fluoride: chain and ring aggregates in the SAFT approach and the AEOS model by GALINDO, A., BURTON, S. J., JACKSON, G., VISCO, D. P., KOFKE, D. A.

“…Hydrogen fluoride presents one of the strongest hydrogen bonds known. Ring aggregates exist both in the vapour and liquid phases at low temperatures resulting…”
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Three-body effects in hydrogen fluoride: survey of potential energy surfaces by Wierzchowski, S. J., Fang, Z. H., Kofke, D. A., Tilson, J. L.

“…The potential energy surface for trimers of hydrogen fluoride is examined for multiple arrangements of the three-molecule cluster. Several established…”
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On the sampling requirements for exponential-work free-energy calculations by Kofke, D. A.

“…Calculation of free-energy differences using exponential-work averaging methods is examined, focusing on the amount of sampling required to converge to an…”
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Improved Thermodynamic Equation of State for Hydrogen Fluoride by Visco, Donald P, Kofke, David A

“…We modify the Lencka and Anderko fit of the chemical part of the compressibility factor of the AEOS model used to describe hydrogen fluoride. This modification…”
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Efficient evaluation of three-phase coexistence lines by AGRAWAL, R, MEHTA, M, KOFKE, D. A

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Evaluation of a locus of azeotropes by molecular simulation by Pandit, Sandeep P., Kofke, David A.

“…The technique proposed here for the evaluation of azeotrope lines by molecular simulation builds on ideas used to devise the Gibbs‐Duhem integration (GDI)…”
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Fluids confined to narrow pores : a low-dimensional approach by POST, A. J, KOFKE, D. A

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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations by KHARE, By ANJALI A., KOFKE, DAVID A., EVANS, GLENN T.

“…Solute diffusion in nematic liquid crystalline fluids has been studied using Enskog kinetic theory and molecular dynamics simulation. The liquid crystalline…”
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Phase-space overlap measures. I. Fail-safe bias detection in free energies calculated by molecular simulation by Wu, Di, Kofke, David A

“…We consider ways to quantify the overlap of the parts of phase space important to two systems, labeled A and B. Of interest is how much of the A-important…”
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Mayer sampling: Calculation of cluster integrals using free-energy perturbation methods by SINGH, Jayant K, KOFKE, David A

“…Free-energy simulation methods are applied toward the calculation of cluster integrals that appear in diagrammatic methods of statistical mechanics. In this…”
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Convection-diffusion of solutes in media with piecewise constant transport properties by Vaidya, Durgesh S., Nitsche, J.M., Diamond, S.L., Kofke, David A.

“…Motivated by applications to electrophoretic techniques for bioseparations, we consider transient one-dimensional convection-diffusion through a medium in…”
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Getting the most from molecular simulation by Kofke, David A.

“…Advanced molecular simulation methods are surveyed, emphasizing techniques that can be used to improve the quality of the results obtained by a simulation…”
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Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods by Lu, Nandou, Kofke, David A., Woolf, Thomas B.

“…A challenge in free energy calculation for complex molecular systems by computer simulation is to obtain a reliable estimate within feasible computational…”
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Solder joint grain boundary structure and diffusivity via molecular dynamics simulations by Basaran, C., Sellers, M. S., Schultz, A. J., Kofke, D. A., Yongchang Lee

“…We investigate the effect of various amounts of Ag and Cu solute atoms on the self-diffusivity of Sn in the (101) symmetric tilt βSn grain boundary. Using…”
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Rosenbluth-sampled nonequilibrium work method for calculation of free energies in molecular simulation by Wu, Di, Kofke, David A

“…We present methods that introduce concepts from Rosenbluth sampling [M. N. Rosenbluth and A. W. Rosenbluth, J. Chem. Phys. 23, 356 (1955)] into the Jarzynski…”
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Model for small-sample bias of free-energy calculations applied to Gaussian-distributed nonequilibrium work measurements by Wu, Di, Kofke, David A

“…We present a model for the bias of free-energy differences when determined using the nonequilibrium work (NEW) formalism due to Jarzynski. Input to the model…”
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Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation by KOFKE, DAVID A., CUMMINGS, PETER T.

“…The precision of several methods for computing the chemical potential by molecular simulation is investigated. The study does not apply molecular simulation to…”
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