On the accurate direct computation of the isothermal compressibility for normal quantum simple fluids : application to quantum hard spheres

Sesé, Luis M. . (2012) On the accurate direct computation of the isothermal compressibility for normal quantum simple fluids : application to quantum hard spheres . The Journal of Chemical Physics (v. 136), 2012, pp. 244504/1-15. ISSN: 0021-9606, EISSN: 1089-7690

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Título On the accurate direct computation of the isothermal compressibility for normal quantum simple fluids : application to quantum hard spheres
Autor(es) Sesé, Luis M.
Materia(s) http://udcdata.info/027739
Física
http://udcdata.info/029653
Química
Resumen A systematic study of the direct computation of the isothermal compressibility of normal quantum fluids is presented by analyzing the solving of the Ornstein-Zernike integral equation (OZ2) for the pair correlations between the path-integral necklace centroids. A number of issues related to the accuracy that can be achieved via this sort of procedure have been addressed, paying particular attention to the finite-N effects and to the definition of significant error bars for the estimates of isothermal compressibilities. Extensive path-integral Monte Carlo computations for the quantum hard-sphere fluid (QHS) have been performed in the (N,V,T) ensemble under temperature and density conditions for which dispersion effects dominate the quantum behavior. These computations have served to obtain the centroid correlations, which have been processed further via the numerical solving of the OZ2 equation. To do so, Baxter-Dixon-Hutchinson’s variational procedure complemented with Baumketner-Hiwatari’s grand-canonical corrections have been used. The virial equation of state has also been obtained and several comparisons between different versions of the QHS equation of state have been made. The results show the reliability of the procedure based on isothermal compressibilities discussed herein, which can then be regarded as a useful and quick means of obtaining the equation of state for fluids under quantum conditions involving strong repulsive interactions.
Abstract
Versión Pre-print
Editor(es) American Institute of Physics (AIP)
Fecha 2012-15-30
Formato application/pdf
Identificador http://e-spacio.uned.es/fez/view/bibliuned:DptoCTFQ-FCIE-MODELICO-1035
bibliuned:DptoCTFQ-FCIE-MODELICO-1035
Publicado en la Revista The Journal of Chemical Physics (v. 136), 2012, pp. 244504/1-15. ISSN: 0021-9606, EISSN: 1089-7690
Idioma eng
Versión de la publicación publishedVersion
Tipo de recurso Article
Derechos de acceso y licencia info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0
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Creado: Thu, 04 Sep 2014, 14:19:27 CET