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...
| Main Authors: | , , , , |
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| Format: | Article |
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American Physical Society
2016
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| Online Access: | https://eprints.nottingham.ac.uk/34886/ |
| _version_ | 1848794954470522880 |
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| author | Do, Hainam Feng, Chao Schultz, Andrew J. Kofke, David A. Wheatley, Richard J. |
| author_facet | Do, Hainam Feng, Chao Schultz, Andrew J. Kofke, David A. Wheatley, Richard J. |
| author_sort | Do, Hainam |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| 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. |
| first_indexed | 2025-11-14T19:24:24Z |
| format | Article |
| id | nottingham-34886 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:24:24Z |
| publishDate | 2016 |
| publisher | American Physical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-348862020-05-04T18:03:34Z https://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 Do, Hainam, Feng, Chao, Schultz, Andrew J., 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 |
| 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 |
| title | 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_short | Calculation of high-order virial coefficients for the square-well potential |
| title_sort | calculation of high-order virial coefficients for the square-well potential |
| url | https://eprints.nottingham.ac.uk/34886/ https://eprints.nottingham.ac.uk/34886/ https://eprints.nottingham.ac.uk/34886/ |