Search Results - "Kofke, David A"

No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions by Schultz, Andrew J., Moustafa, Sabry G., Kofke, David A.

“…New molecular modeling data show that the entropy of bcc iron exhibits no system-size anomalies, implying that it should be feasible to compute accurate free…”
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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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Origins of the Failure of the Activity Virial Series by Kofke, David A.

“…We examine the development of the virial equation of state when expressed as a series in the activity with coefficients labeled b n . Using the one-dimensional…”
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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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Lattice strain due to an atomic vacancy by Li, Shidong, Sellers, Michael S, Basaran, Cemal, Schultz, Andrew J, Kofke, David A

“…Volumetric strain can be divided into two parts: strain due to bond distance change and strain due to vacancy sources and sinks. In this paper, efforts are…”
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Speed of Sound in Helium‑4 from Ab Initio Acoustic Virial Coefficients by Gokul, Navneeth, Schultz, Andrew J, Kofke, David A

“…We present values for 4He of temperature-dependent acoustic virial coefficients that appear in series expansions for the speed of sound in the gas (AVEOS)…”
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Force-sampling methods for density distributions as instances of mapped averaging by Purohit, Apoorva, Schultz, Andrew J., Kofke, David A.

“…We show that two recently proposed methods for computing singlet and pair density distributions without histograms are particular implementations of the…”
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Virial Coefficients of Helium‑4 from Ab Initio-Based Molecular Models by Schultz, Andrew J, Kofke, David A

“…We examine the accuracy of virial coefficients B n (T) for 4He for n = 2–7 and temperatures T from 20 to 1000 K while reporting new values from semiclassical…”
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Evaluation of Osmotic Virial Coefficients via Restricted Gibbs Ensemble Simulations, with Support from Gas-Phase Mixture Coefficients by Bansal, Arpit, Schultz, Andrew J, Kofke, David A

“…We present a method for computing osmotic virial coefficients in explicit solvent via simulation in a restricted Gibbs ensemble. Two equivalent phases are…”
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Properties of supercritical N2, O2, CO2, and NH3 mixtures from the virial equation of state by Gokul, Navneeth, Schultz, Andrew J., Kofke, David A.

“…We report virial coefficients up to sixth order in density for N2, O2, NH3, and CO2, covering temperatures from 50 to 1,000 K. The reported values include…”
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Fifth to eleventh virial coefficients of hard spheres by Schultz, Andrew J, Kofke, David A

“…Virial coefficients B(n) of three-dimensional hard spheres are reported for n=5 to 11, with precision exceeding that presently available in the literature…”
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Alternative ensemble averages in molecular dynamics simulation of hard spheres by Trokhymchuk, Andrij, Schultz, Andrew J., Kofke, David A.

“…We consider application to the hard sphere (HS) model of the mapped-averaging framework for generating alternative ensemble averages for thermodynamic…”
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Etomica: An object-oriented framework for molecular simulation by Schultz, Andrew J., Kofke, David A.

“…We describe the design of an object‐oriented library of software components that are suitable for constructing simulations of systems of interacting particles…”
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Identifying and estimating bias in overlap-sampling free-energy calculations by Schultz, Andrew J., Kofke, David A.

“…We examine several methods for detecting or quantifying bias in free energy calculations performed using Bennett's acceptance ratio (BAR) method for combining…”
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Harmonically Assisted Methods for Computing the Free Energy of Classical Crystals by Molecular Simulation: A Comparative Study by Moustafa, Sabry G, Schultz, Andrew J, Kofke, David A

“…Four methods for calculation of the classical free energy of crystalline systems are compared with respect to their efficiency and accuracy. Two of the methods…”
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Virial Coefficients and Equations of State for Hard Polyhedron Fluids by Irrgang, M. Eric, Engel, Michael, Schultz, Andrew J, Kofke, David A, Glotzer, Sharon C

“…Hard polyhedra are a natural extension of the hard sphere model for simple fluids, but there is no general scheme for predicting the effect of shape on…”
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Vapor-phase metastability and condensation via the virial equation of state with extrapolated coefficients by Schultz, Andrew J., Kofke, David A.

“…Recently reported virial coefficients for the Lennard-Jones model are extrapolated to very high order, and the results are used to study the behavior of virial…”
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Molecular Calculation of the Critical Parameters of Classical Helium by Messerly, Richard A, Gokul, Navneeth, Schultz, Andrew J, Kofke, David A, Harvey, Allan H

“…We compute the vapor–liquid critical coordinates of a model of helium in which nuclear quantum effects are absent. We employ highly accurate ab initio pair and…”
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Historical Perspective of the Journal of Chemical & Engineering Data’s Published Topics, 1956–2020 by Gardas, Ramesh L, Kofke, David A, Pini, Ronny, Sadowski, Gabriele, Schwarz, Cara E, Siepmann, J. Ilja, Wu, Jiangtao

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Reformulation of Ensemble Averages via Coordinate Mapping by Schultz, Andrew J, Moustafa, Sabry G, Lin, Weisong, Weinstein, Steven J, Kofke, David A

“…A general framework is established for reformulation of the ensemble averages commonly encountered in statistical mechanics. This “mapped-averaging” scheme…”
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