Zobrazeno 1 - 10 of 190 pro vyhledávání: '"David A. Kofke"'
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Akademický článek
No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions
Autor: Andrew J. Schultz, Sabry G. Moustafa, David A. Kofke
Publikováno v: Scientific Reports, Vol 8, Iss 1, Pp 1-9 (2018)
Abstract 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 energies of this system using first-principles methods without requiring a prohibit
Externí odkaz: https://doaj.org/article/63c85afe43ed467395a6e8747784af57
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5
Identifying and estimating bias in overlap-sampling free-energy calculations
Autor: Andrew J. Schultz, David A. Kofke
Publikováno v: Molecular Simulation. 47:379-389
We examine several methods for detecting or quantifying bias in free energy calculations performed using Bennett's acceptance ratio (BAR) method for combining data from molecular simulations of two...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b3821946958ae67e69a2acaaaa823a84
https://doi.org/10.1080/08927022.2020.1758695
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6
Probabilistic computations of virial coefficients of polymeric structures described by rigid configurations of spherical particles: A fundamental extension of the ZENO program
Autor: Arpit Bansal, Andrew J. Schultz, Jack F. Douglas, David A. Kofke
Publikováno v: The Journal of Chemical Physics. 157:224801
We describe an extension of the ZENO program for polymer and nanoparticle characterization that allows for precise calculation of the virial coefficients, with uncertainty estimates, of polymeric structures described by arbitrary rigid configurations
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6359e99097a8ec7562d9cc98cc799784
https://doi.org/10.1063/5.0127465
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8
Alternative ensemble averages in molecular dynamics simulation of hard spheres
Autor: Andrew J. Schultz, David A. Kofke, Andrij Trokhymchuk
Publikováno v: Molecular Physics. 117:3734-3753
We consider application to the hard sphere (HS) model of the mapped-averaging framework for generating alternative ensemble averages for thermodynamic properties. Specifically, we develop a...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::23529177df8f73b5fa783070de09d10e
https://doi.org/10.1080/00268976.2019.1664779
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9
Molecular Calculation of the Critical Parameters of Classical Helium
Autor: Richard A. Messerly, Andrew J. Schultz, David A. Kofke, Allan H. Harvey, Navneeth Gokul
Publikováno v: Journal of Chemical & Engineering Data. 65:1028-1037
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 three-body potentials and calculate the critical parameters rigorously in two ways. First,
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::86d1017ecd40098a3ab6d00dde6133be
https://doi.org/10.1021/acs.jced.9b00443
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10
Virial Coefficients of Helium-4 from Ab Initio-Based Molecular Models
Autor: Andrew J. Schultz, David A. Kofke
Publikováno v: Journal of Chemical & Engineering Data. 64:3742-3754
We examine the accuracy of virial coefficients Bn(T) for 4He for n = 2–7 and temperatures T from 20 to 1000 K while reporting new values from semiclassical and (for n = 5) path-integral Monte Carlo...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::742f77b63c33e07b68e59afd1bfbabf4
https://doi.org/10.1021/acs.jced.9b00183
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