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Critical parameters of the restricted primitive model

J. Chem. Phys. 116, 3007 (2002); doi:10.1063/1.1435571

Issue Date: 15 February 2002

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Athanassios Z. Panagiotopoulos
Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544
The critical parameters for the restricted primitive model of electrolyte solutions were determined from extensive grand canonical Monte Carlo simulations combined with mixed-field finite-size scaling. The fine-lattice discretization method was used for the calculations, with Ewald summation of the long-range coulombic forces. Ising criticality and no pressure mixing were assumed in the finite-size scaling analysis. The critical parameters were obtained as a function of boundary conditions at infinite distance (epsilon[infinity]), system size L, and lattice discretization parameter zeta. They were found to be sensitive to L for vacuum boundary conditions (epsilon[infinity] = 1), but much less so for "tin-foil" boundary conditions (epsilon[infinity] = [infinity]). The critical temperature and density decrease with increasing zeta. These calculations are compared to previous estimates of the critical parameters for this model. Extrapolation of our results to the thermodynamic limit in continuous space (L-->[infinity] and zeta-->[infinity]) yields T<sub>c</sub><sup>*</sup> = 0.0489±0.0003, rho<sub>c</sub><sup>*</sup> = 0.076±0.003. ©2002 American Institute of Physics.
History: Received 1 October 2001; accepted 20 November 2001
Permalink: http://link.aip.org/link/?JCPSA6/116/3007/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Qg
    Structure of solids and liquids; crystallography Structure of liquids Structure of associated liquids: electrolytes, molten salts, etc.
  • 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
  • 64.75.+g
    Equations of state, phase equilibria, and phase transitions Solubility, segregation, and mixing; phase separation
  • 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)
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