Extensions of the quasi-Gaussian entropy theory

  • A. Amadei
  • , M. E. F. Apol
  • , H. J. C. Berendsen

Research output: Contribution to journalArticleAcademicpeer-review

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315 Downloads (Pure)

Abstract

In this paper we present the quasi-Gaussian entropy theory in a comprehensive and consistent way, introducing a new derivation of the theory very suited for applications to molecular systems, and addressing its use in the case of multi-phase systems. A general derivation of the possible confinement of the system within a part of phase space is given, and for water it is shown that for this a hard sphere excluded volume model can be used. To obtain the temperature dependence of the pressure, a new differential equation is derived, and besides the previously introduced Gaussian and Gamma states, in this paper we also describe a new statistical state, the Inverse Gaussian state. We discuss the properties of these different statistical states and for water compare their thermodynamics with experimental data, finding that both the Gamma and Inverse Gaussian states are excellent descriptions. (C) 1997 American Institute of Physics.

Original languageEnglish
Pages (from-to)1893-1912
Number of pages20
JournalJournal of Chemical Physics
Volume106
Issue number5
DOIs
Publication statusPublished - 1-Feb-1997

Keywords

  • ACCURATE EQUATION
  • HARD-SPHERES
  • STATE
  • FLUIDS

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