Integral equations for the density profiles of infinitely polydisperse fluids at a hard wall

1999 ◽  
Vol 111 (13) ◽  
pp. 6047-6052 ◽  
Author(s):  
P. Bryk ◽  
A. Patrykiejew ◽  
J. Reszko-Zygmunt ◽  
S. Sokolowski ◽  
D. Henderson
Keyword(s):  
Integral Equations ◽  
Hard Wall ◽  
Density Profiles

Contact Value Formulae for the Density Profiles of the Electric Double Layer

2008 ◽  
Vol 73 (4) ◽  
pp. 558-574 ◽  
Author(s):  
Douglas J. Henderson ◽  
Lutful B. Bhuiyan
Keyword(s):  
Computer Simulations ◽  
Density Profile ◽  
Physical Interpretation ◽  
Electric Double Layer ◽  
Reasonable Agreement ◽  
Hard Wall ◽  
Density Profiles ◽  
Sum Rule ◽  
Recent Computer ◽  
Local Expression

An exact sum rule, due to Henderson, Blum, and Lebowitz, for the contact value of the density profile of ions in a primitive model electrolyte next to a planar, nonpolarizable charged hard wall, has been known for some years. This result has a pleasing physical interpretation and is local. It has been useful in assessing the accuracy of theoretical approximations. However, a sum rule for the contact value of the charge profile for the same system has, until recently, not been known. A few years ago, Boda and Henderson proposed what they thought might be a useful, but approximate, local expression for the contact value of the charge profile at a weakly charged electrode. Very recent computer simulations indicate that this expression may well be exact at low electrode charge. Recently, Holovko, Badiali, and di Caprio have obtained a more general, but nonlocal, sum rule for the contact value of the charge profile that is valid for all electrode charge. In this paper, we develop an alternative, nonlocal, but nonrigorous expression for this quantity. Both the expression of Holovko et al. and our new expression are examined by means of computer simulations. The Holovko et al. expression is exact and, within numerical uncertainties, seems supported by our simulations. Although admittedly nonrigorous, our simpler expression is in seemingly reasonable agreement with simulation and thus appears to be useful. The relation between the two expressions has not been established.

Density profiles of a double square-well model of a chemically associating fluid near a hard wall

1995 ◽  
Vol 86 (4) ◽  
pp. 649-664 ◽  
Author(s):  
Orest Pizio ◽  
Andrij Trokhymchuk ◽  
Stefan Sokołowski
Keyword(s):  
Hard Wall ◽  
Density Profiles ◽  
Well Model ◽  
Square Well

Structure of chemically reacting particles near a hard wall from integral equations and computer simulations

1996 ◽  
Vol 74 (1-2) ◽  
pp. 65-76 ◽  
Author(s):  
A. Trokhymchuk ◽  
D. Henderson ◽  
S. Sokołowski
Keyword(s):  
Monte Carlo ◽  
Computer Simulations ◽  
Hard Spheres ◽  
Total Density ◽  
Hard Wall ◽  
Monte Carlo Data ◽  
Density Profiles ◽  
Interparticle Potential ◽  
Theoretical Predictions ◽  
Chemically Reacting

We performed Monte-Carlo computer simulations of a fluid of chemically reacting, or overlapping, hard spheres near a hard wall. The model of the interparticle potential is that introduced by Cummings and Stell. This investigation is directed to the determination of the structure of the fluid at the wall, and the orientation of the dimers in particular. In addition, we applied the singlet Percus–Yevick, hypernetted chain and Born–Green–Yvon equations to calculate the total density profiles of the particles. A comparison with the Monte-Carlo data indicates that the singlet Percus–Yevick theory is superior and leads to results that are in reasonable agreement with simulations for all the parameters investigated. We also calculated the average numbers of dimers formed in the bulk part of the system and the results are compared with different theoretical predictions.

Density profiles of one-component shielded sticky point fluid near a hard wall

1995 ◽  
Vol 242 (3) ◽  
pp. 297-303 ◽  
Author(s):  
Yu.V Kalyuzhnyi ◽  
O Pizio ◽  
S Sokołowski
Keyword(s):  
Hard Wall ◽  
Density Profiles

Density profiles of associating fluid near a hard wall: PY/EMSA and HNC/EMSA singlet theory

1995 ◽  
Vol 220 (1-2) ◽  
pp. 24-32 ◽  
Author(s):  
S. Sokołowski ◽  
D. Henderson ◽  
A. Trokhymchuk ◽  
O. Pizio
Keyword(s):  
Hard Wall ◽  
Density Profiles
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