On the equivalence between the energy and virial routes to the equation of state of hard-sphere fluids

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On the equivalence between the energy and virial routes to the equation of state of hard-sphere fluids

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Title: On the equivalence between the energy and virial routes to the equation of state of hard-sphere fluids
Author: Santos Reyes, Andrés
Abstract: La ruta de la energía hacia la ecuación de estado de fluidos de esferas duras está mal definida, ya que la energía interna es sólo la de un gas ideal y por lo tanto es independiente de la densidad. Se muestra que esta ambigüedad se puede evitar teniendo en cuenta la interacción de tipo hombro cuadrado y tomando el límite en que desaparecer la anchura del hombro. La ecuación de estado de esferas duras que resulta coincide exactamente con la que se obtiene a través de la ruta del virial. Por lo tanto, las rutas de la energía y del virial de la ecuación de estado de los fluidos de esferas duras pueden ser consideradas como equivalentes.The energy route to the equation of state of hard-sphere fluids is ill-defined since the internal energy is just that of an ideal gas and thus it is independent of density. It is shown that this ambiguity can be avoided by considering a square-shoulder interaction and taking the limit of vanishing shoulder width. The resulting hard-sphere equation of state coincides exactly with the one obtained through the virial route. Therefore, the energy and virial routes to the equation of state of hard-sphere fluids can be considered as equivalent.
Description: Publicado en: J. Chem. Phys.123,104102 (2005) DOI: 10.1063/1.1992469
URI: http://hdl.handle.net/10662/8122
Date: 2005-05


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