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A practical integral equation for the structure and thermodynamics of hard sphere Coulomb fluids
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View: Figures


Image of FIG. 1.
FIG. 1.

Radial distribution functions by MD (symbols) and theoretical methods (lines), for T* = 0.91, ρ* = 3.5 × 10−3 (a), T* = 0.91, ρ* = 0.7 (b), T* = 0.17, ρ* = 1.7 × 10−3 (c), and T* = 0.067, ρ* = 0.17, and 0.35 (inset) (d) (translated to molar concentrations for σ = 0.66 nm).

Image of FIG. 2.
FIG. 2.

Internal energy per particle due to interactions (a), as predicted by MD (symbols), nlDH+HS (dotted lines), nlDH (thin black), MSA (thin dashed), HNC (thick dashed), DHEMSA (continuous), MC data provided by Valeriani (Ref. 21) (diamond, MC 1), MC by Orkoulas et al. (Ref. 22) (triangle up, MC 2), MC by Graham et al. (Ref. 23) (triangle down, MC 3). The nlDH theory is accurate at low densities, but overestimates the energy at high temperatures. The MSA overestimates the energy in the low density limit, but is more accurate at high densities. The MD, HNC, and DHEMSA results are very close, where comparison is available, except at moderate densities and low temperatures (inset). This region is characterized by a dominant fraction of clustered particles, as shown in the MD snapshot (b) at the point (T*, ρ*) = (0.07, 0.0035), and by the g(r) from MD (symbols) and the DHEMSA.

Image of FIG. 3.
FIG. 3.

Thermodynamic consistency α of nlDH (dotted lines), MSA (thin dashed), HNC (thick dashed), and DHEMSA (continuous), as a function of ρ*, for T* = 0.91 and T* = 0.067. At high temperatures, all methods are consistent within ≪5%, except for the MSA at moderate ρ*, and nlDH theory at high ρ*. At low temperatures the HNC did not converge at all ρ*, the MSA is most consistent at very low densities, but in general the DHEMSA has the highest consistency. At moderate densities 0.01 ≲ ρ* ≲ 0.1 and low temperatures all methods show a relatively high inconsistency.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A practical integral equation for the structure and thermodynamics of hard sphere Coulomb fluids