Differences of and (relatively to calculated with 1728 ions) as a function of density, for different number of KCl ions. (a) ; (b) .
Vapor pressure of KCl as a function of temperature.
(Color) First sketch of KCl phase diagram. Temperatures in K, densities in , pressures in GPa.
Helmholtz energy of solid KCl as a function of density for isotherms at 1100, 1300, 1500, 1700, and , for 216, 512, and 1000 ions.
Helmholtz energy of fluid KCl as a function of the density (with 512 ions in the box) over isotherms . Full curve was obtained using Eq. (3). At the used scale, values computed using 216 and 1000 ions are indistinguishable.
Helmholtz energy of KCl (at density ) as a function of temperature. (full line) from Eq. (4); (circles) from coupling technique.
Chemical potential of KCl in the solid-liquid coexistence region over isotherms at 1100, 1300, 1500, and as a function of density.
KCl chemical potential as a function of pressure along different isotherms in the solid-liquid coexistence region. (←) Crossing points of the liquid and solid branches.
KCl phase diagram using BMH model. (a) and (b) are obtained equating , , and in the two phases: (c) and (d) are obtained equating pressure to zero. Dotted lines are a guide for the eye.
Fitting of Eqs. (9) and (11) (considering power terms up to and ).
Transform of diagram 9 by a change of variable to .
Comparison of the BMH and MWG models for KCl.
Predicted and experimental values for the NaCl phase diagram.
Differences between Helmholtz energies of KCl: (a) 216 and 512 ions; (b) 512 and 1000 ions.
Static energy , for KCl, as a function of the number of particles.
Helmholtz energy of KCl as a function of the number of particles, calculated at temperature of and density of .
Volume change of KCl on melting.
Critical values of temperature (K) and density for two values of .
Critical temperature (K), density , and pressure (bar) values obtained from Eqs. (11) and (12) (considering powers up to ). The third row contains experimental values (Ref. 39).
Summary of the BMH model KCl results. Temperature in K, density in , and pressure in bars.
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