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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 111, 2013 - Issue 4
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Research Article

Mayer Sampling Monte Carlo calculation of virial coefficients on graphics processors

Andrew J. Schultz Department of Chemical and Biological Engineering
,
Nathaniel S. Barlow Department of Chemical and Biological Engineering
,
Vipin Chaudhary Department of Computer Science and Engineering, University at Buffalo, The State University of New York, Buffalo, NY 14260-4200, USA
&
David A. Kofke Department of Chemical and Biological EngineeringCorrespondence[email protected]
Pages 535-543 | Received 07 Aug 2012, Accepted 11 Sep 2012, Published online: 12 Oct 2012

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F. Senn, J. Wiebke, P. Schwerdtfeger & E. Pahl. (2015) Long-range contributions for the use of truncated pair potentials of molecular systems – application to nitrogen N2. Molecular Physics 113:13-14, pages 1585-1589.
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Cheng Zhang & B. Montgomery Pettitt. (2014) Computation of high-order virial coefficients in high-dimensional hard-sphere fluids by Mayer sampling. Molecular Physics 112:9-10, pages 1427-1447.
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Articles from other publishers (25)

Subhanker Howlader & Prasenjit Das. (2024) Virial equation of state for a granular system. The European Physical Journal E 47:3.
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Taejin Kwon, Han Wook Song, Sam Yong Woo, Jong‐Ho Kim & Bong June Sung. (2022) The accurate estimation of the third virial coefficients for helium using three‐body neural network potentials. Bulletin of the Korean Chemical Society 43:5, pages 612-619.
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Richard A. Messerly, Navneeth Gokul, Andrew J. Schultz, David A. Kofke & Allan H. Harvey. (2019) Molecular Calculation of the Critical Parameters of Classical Helium. Journal of Chemical & Engineering Data 65:3, pages 1028-1037.
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Matthias Gottschalk. (2019) An EOS for the Lennard-Jones fluid: A virial expansion approach. AIP Advances 9:12.
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Richard A. Messerly, S. Mostafa Razavi & Michael R. Shirts. (2018) Configuration-Sampling-Based Surrogate Models for Rapid Parameterization of Non-Bonded Interactions. Journal of Chemical Theory and Computation 14:6, pages 3144-3162.
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C. Z. Qiao, S. L. Zhao, H. L. Liu & W. Dong. (2017) Fluids in porous media. IV. Quench effect on chemical potential. The Journal of Chemical Physics 146:23.
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Robert Hellmann. (2017) Nonadditive three-body potential and third to eighth virial coefficients of carbon dioxide. The Journal of Chemical Physics 146:5.
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Michael V. Ushcats, Leonid A. Bulavin, Vladimir M. Sysoev, Vitaliy Yu. Bardik & Alexander N. Alekseev. (2016) Statistical theory of condensation — Advances and challenges. Journal of Molecular Liquids 224, pages 694-712.
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Rodolfo Paula Leite, Rodrigo Freitas, Rodolfo Azevedo & Maurice de Koning. (2016) The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations. The Journal of Chemical Physics 145:19.
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Ignacio Urrutia & Iván E. Paganini. (2016) Virial series for inhomogeneous fluids applied to the Lennard-Jones wall-fluid surface tension at planar and curved walls. The Journal of Chemical Physics 144:17.
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M.V. Ushcats, S.J. Ushcats & A.A. Mochalov. (2016) Virial Coefficients of Morse Potential. Ukrainian Journal of Physics 61:2, pages 160-167.
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P. N. Nikolaev. (2016) The calculation of singular points in the supercritical region for a system with a Lennard—Jones interaction potential. Moscow University Physics Bulletin 71:1, pages 75-80.
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Francisco Gámez & Carlos Caro. (2015) The second virial coefficient for anisotropic square-well fluids. Journal of Molecular Liquids 208, pages 21-26.
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Chao Feng, Andrew J. Schultz, Vipin Chaudhary & David A. Kofke. (2015) Eighth to sixteenth virial coefficients of the Lennard-Jones model. The Journal of Chemical Physics 143:4.
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Cheng Zhang, Chun-Liang Lai & B. Montgomery Pettitt. (2015) Computation of virial coefficients from integral equations. The Journal of Chemical Physics 142:21.
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Alfredo González-Calderón & Adrián Rocha-Ichante. (2015) Second virial coefficient of a generalized Lennard-Jones potential. The Journal of Chemical Physics 142:3.
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Chao Feng, Andrew Schultz, Vipin Chaudhary & David Kofke. (2014) Mixed-precision models for calculation of high-order virial coefficients on GPUs. Mixed-precision models for calculation of high-order virial coefficients on GPUs.
M. V. Ushcats. (2014) Communication: Low-temperature approximation of the virial series for the Lennard-Jones and modified Lennard-Jones models. The Journal of Chemical Physics 141:10.
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Nathaniel S. Barlow, Andrew J. Schultz, David A. Kofke & Steven J. Weinstein. (2014) Critical isotherms from virial series using asymptotically consistent approximants. AIChE Journal 60:9, pages 3336-3349.
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M.V. Ushcats. (2014) Modification of the Mayer Sampling Method for the Calculation of High-Order Virial Coefficients. Ukrainian Journal of Physics 59:7, pages 737-742.
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M. V. Ushcats. (2014) Modified Lennard-Jones model: Virial coefficients to the 7th order. The Journal of Chemical Physics 140:23.
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J. Wiebke, M. Wormit, R. Hellmann, E. Pahl & P. Schwerdtfeger. (2014) Can an Ab Initio Three-Body Virial Equation Describe the Mercury Gas Phase?. The Journal of Physical Chemistry B 118:12, pages 3392-3400.
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Ushcats M.V. Ushcats M.V.. (2014) Virial Coefficients of Modified Lennard-Jones Potential. Ukrainian Journal of Physics 59:2, pages 172-178.
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M. V. Ushcats. (2013) Adequacy of the virial equation of state and cluster expansion. Physical Review E 87:4.
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M. V. Ushcats. (2013) Condensation of the Lennard-Jones fluid on the basis of the Gibbs single-phase approach. The Journal of Chemical Physics 138:9.
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