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Effects of charge, size, and shape-asymmetry on the phase behavior of model electrolytes

J. Chem. Phys. 116, 2967 (2002); doi:10.1063/1.1435567

Issue Date: 15 February 2002

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Qiliang Yan and Juan J. de Pablo
Department of Chemical Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706
Monte Carlo simulations have been conducted to investigate the phase behavior of 2:1 hard-core electrolyte models. Two distinct cases have been considered: In the first, both bivalent cations and monovalent anions are spherical. In the second, bivalent cations are modeled as rigid dimers composed of two tangent hard spheres, each carrying a positive charge at the center. Critical temperatures and densities have been calculated as a function of the size asymmetry between positive and negative ions. The simulated critical temperature and critical density are strongly influenced by size asymmetry and by the shape of the ions. Changes in the critical constants are traced back to ground-state energy configurations of small ionic clusters. The trends observed in simulations for the critical temperature and density as a function of size asymmetry are shown to contradict the predictions of available theoretical formalisms. ©2002 American Institute of Physics.
History: Received 5 September 2001; accepted 20 November 2001
Permalink: http://link.aip.org/link/?JCPSA6/116/2967/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Structure of solids and liquids; crystallography Structure of liquids Computer simulation of liquid structure
  • 61.20.Gy
    Structure of solids and liquids; crystallography Structure of liquids Theory and models of liquid structure
  • 82.45.-h
    Physical chemistry and chemical physics Electrochemistry and electrophoresis
  • 64.60.Fr
    Equations of state, phase equilibria, and phase transitions General studies of phase transitions Equilibrium properties near critical points, critical exponents
  • 02.70.Uu
    Mathematical methods in physics Computational techniques Applications of Monte Carlo methods
  • 65.20.+w
    Thermal properties of condensed matter Thermal properties of liquids: heat capacity, thermal expansion, etc.
  • 82.60.Lf
    Physical chemistry and chemical physics Chemical thermodynamics Thermodynamics of solutions
  • YEAR: 2002

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (15)
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