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Titolo:
ION-ION CORRELATIONS IN ELECTRIC DOUBLE-LAYERS FROM MONTE-CARLO SIMULATIONS AND INTEGRAL-EQUATION CALCULATIONS
Autore:
GREBERG H; KJELLANDER R; AKESSON T;
Indirizzi:
GOTHENBURG UNIV,DEPT PHYS CHEM S-41296 GOTHENBURG SWEDEN CHEM CTR LUND S-22100 LUND SWEDEN
Titolo Testata:
Molecular physics
fascicolo: 2, volume: 87, anno: 1996,
pagine: 407 - 422
SICI:
0026-8976(1996)87:2<407:ICIEDF>2.0.ZU;2-A
Fonte:
ISI
Lingua:
ENG
Soggetto:
INHOMOGENEOUS COULOMB FLUIDS; PERCUS-YEVICK EQUATION; ELECTROLYTE-SOLUTIONS; IMAGE INTERACTIONS; PLANAR SURFACES; CHARGED SURFACES; PRIMITIVE MODEL; HARD-SPHERES; APPROXIMATION; STABILITY;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
29
Recensione:
Indirizzi per estratti:
Citazione:
H. Greberg et al., "ION-ION CORRELATIONS IN ELECTRIC DOUBLE-LAYERS FROM MONTE-CARLO SIMULATIONS AND INTEGRAL-EQUATION CALCULATIONS", Molecular physics, 87(2), 1996, pp. 407-422

Abstract

The anisotropic ion-ion correlation function g(R(1), R(2)), where R(1) and R(2) are the coordinates ofions 1 and 2, is calculated for double layer systems composed of counterions between two charged, planar walls. The primitive model of the electrolyte is used. The Widom formulafor the excess chemical potential is applied in the neighbourhood of a confined particle in the double layer to obtain g(R(1), R(2)) from Monte Carlo (MC) simulations. The pair correlations are also calculatedin the anisotropic RHNC approximation, where the reference hyper-netted chain (RHNC) closure is applied at the pair (ion-ion) level and where the anisotropic bridge function is taken from an inhomogeneous reference system composed of a hard sphere fluid with the same density profile as the double-layer system. The results of the MC simulations andRHNC calculations are generally in very good agreement with each other. This demonstrates the fact that the anisotropic RHNC approximation is a very accurate method for calculating the various double-layer properties. It also follows that the Widom technique is a very versatile tool in simulation studies of double-layer systems. To obtain 15 points for the pair correlation function by simulation takes about 60 timeslonger than to obtain 200000 points by anisotropic RHNC calculations (the latter takes a few minutes on an TBM RS-6000/590 workstation).

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Documento generato il 25/11/20 alle ore 08:17:09