Articles you may be interested inMicroscopic structure and thermodynamics of a core-softened model fluid: Insights from grand canonical Monte Carlo simulations and integral equations theory A comparison of density functional and integral equation theories vs Monte Carlo simulations for hard sphere associating fluids near a hard wall Results for the density profile for Yukawa molecules near a hard wall and an exponential attractive wall are presented for Grand Canonical Monte Carlo ͑GCMC͒ simulations, for the singlet hypernetted chain ͑HNC͒ integral equation and for a modified version of the Lovett-Mou-Buff-Wertheim ͑LMBW-1͒ which uses the exact contact value theorem. The results of the standard singlet HNC are quite poor. If the LMBW equation is modified ͑but still using the bulk direct correlation function͒ the results at high temperature become reasonable. However, the results at low temperatures, close to the bulk coexistence curve, are only a partial improvement. The contact value of the density profile is now quite good but the profile has the incorrect oscillatory behavior predicted by the unmodified approximate equation. The GCMC simulation results show a clear effect of drying at low temperatures.
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