Calculation of high-order virial coefficients for the square-well potential

Accurate virial coefficients BN(λ,ε) (where ε is the well depth) for the three-dimensional square-well and square-step potentials are calculated for orders N = 5–9 and well widths λ = 1.1−2.0 using a very fast recursive method. The efficiency of the algorithm is enhanced significantly by exploiting...

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Main Authors:	Do, Hainam, Feng, Chao, Schultz, Andrew J., Kofke, David A., Wheatley, Richard J.
Format:	Article
Language:	English
Published:	American Physical Society 2016
Online Access:	http://eprints.nottingham.ac.uk/34886/ http://eprints.nottingham.ac.uk/34886/ http://eprints.nottingham.ac.uk/34886/ http://eprints.nottingham.ac.uk/34886/1/SwVir_DoFengSchultzKofkeWheatley%20%28002%29.pdf

id	nottingham-34886
recordtype	eprints
spelling	nottingham-348862017-10-12T21:02:31Z http://eprints.nottingham.ac.uk/34886/ Calculation of high-order virial coefficients for the square-well potential Do, Hainam Feng, Chao Schultz, Andrew J. Kofke, David A. Wheatley, Richard J. Accurate virial coefficients BN(λ,ε) (where ε is the well depth) for the three-dimensional square-well and square-step potentials are calculated for orders N = 5–9 and well widths λ = 1.1−2.0 using a very fast recursive method. The efficiency of the algorithm is enhanced significantly by exploiting permutation symmetry and by storing integrands for reuse during the calculation. For N = 9 the storage requirements become sufficiently large that a parallel algorithm is developed. The methodology is general and is applicable to other discrete potentials. The computed coefficients are precise even near the critical temperature, and thus open up possibilities for analysis of criticality of the system, which is currently not accessible by any other means. American Physical Society 2016-07-05 Article PeerReviewed application/pdf en http://eprints.nottingham.ac.uk/34886/1/SwVir_DoFengSchultzKofkeWheatley%20%28002%29.pdf Do, Hainam and Feng, Chao and Schultz, Andrew J. and Kofke, David A. and Wheatley, Richard J. (2016) Calculation of high-order virial coefficients for the square-well potential. Physical Review E, 94 (1). 013301/1-013301/5. ISSN 1550-2376 http://journals.aps.org/pre/abstract/10.1103/PhysRevE.94.013301 doi:10.1103/PhysRevE.94.013301 doi:10.1103/PhysRevE.94.013301
repository_type	Digital Repository
institution_category	Local University
institution	University of Nottingham Malaysia Campus
building	Nottingham Research Data Repository
collection	Online Access
language	English
description	Accurate virial coefficients BN(λ,ε) (where ε is the well depth) for the three-dimensional square-well and square-step potentials are calculated for orders N = 5–9 and well widths λ = 1.1−2.0 using a very fast recursive method. The efficiency of the algorithm is enhanced significantly by exploiting permutation symmetry and by storing integrands for reuse during the calculation. For N = 9 the storage requirements become sufficiently large that a parallel algorithm is developed. The methodology is general and is applicable to other discrete potentials. The computed coefficients are precise even near the critical temperature, and thus open up possibilities for analysis of criticality of the system, which is currently not accessible by any other means.
format	Article
author	Do, Hainam Feng, Chao Schultz, Andrew J. Kofke, David A. Wheatley, Richard J.
spellingShingle	Do, Hainam Feng, Chao Schultz, Andrew J. Kofke, David A. Wheatley, Richard J. Calculation of high-order virial coefficients for the square-well potential
author_facet	Do, Hainam Feng, Chao Schultz, Andrew J. Kofke, David A. Wheatley, Richard J.
author_sort	Do, Hainam
title	Calculation of high-order virial coefficients for the square-well potential
title_short	Calculation of high-order virial coefficients for the square-well potential
title_full	Calculation of high-order virial coefficients for the square-well potential
title_fullStr	Calculation of high-order virial coefficients for the square-well potential
title_full_unstemmed	Calculation of high-order virial coefficients for the square-well potential
title_sort	calculation of high-order virial coefficients for the square-well potential
publisher	American Physical Society
publishDate	2016
url	http://eprints.nottingham.ac.uk/34886/ http://eprints.nottingham.ac.uk/34886/ http://eprints.nottingham.ac.uk/34886/ http://eprints.nottingham.ac.uk/34886/1/SwVir_DoFengSchultzKofkeWheatley%20%28002%29.pdf
first_indexed	2018-09-06T12:31:33Z
last_indexed	2018-09-06T12:31:33Z
_version_	1610861346438512640

Calculation of high-order virial coefficients for the square-well potential

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