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Full-Text Articles in Physical Sciences and Mathematics
A Fluid In Contact With A Semipermeable Surface: Second-Order Integral Equation Approach, Douglas Henderson, Pawel Bryk, Stefan Sokolowski
A Fluid In Contact With A Semipermeable Surface: Second-Order Integral Equation Approach, Douglas Henderson, Pawel Bryk, Stefan Sokolowski
Faculty Publications
An integral equation approach for a binary hard-sphere mixture interacting with a planar semipermeable wall (membrane) is formulated by using the second-order nonuniform or pair Ornstein–Zernike equation as well as the usual singlet Ornstein–Zernike equation. The results of the pair theory are compared with those obtained from the singlet theory and with computer simulation data. The pair approach is more accurate than the singlet theory.
Grand Canonical Monte Carlo And Modified Singlet Integral Equations For The Density Profile Of A Yukawa Fluid Near A Planar Wall, Douglas Henderson, Wilmer Olivares-Rivas, Leo Degreve, Jacqueline Quintana
Grand Canonical Monte Carlo And Modified Singlet Integral Equations For The Density Profile Of A Yukawa Fluid Near A Planar Wall, Douglas Henderson, Wilmer Olivares-Rivas, Leo Degreve, Jacqueline Quintana
Faculty Publications
Results for the density profile for Yukawa molecules near a hard wall and an exponential attractive wall are presented for Grand Canonical Monte Carlo (GCMC) simulations, for the singlet hypernetted chain (HNC) integral equation and for a modified version of the Lovett–Mou–Buff–Wertheim (LMBW-1) 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 function) 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 …