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Titolo: IONION CORRELATIONS IN ELECTRIC DOUBLELAYERS FROM MONTECARLO SIMULATIONS AND INTEGRALEQUATION CALCULATIONS
Autore: GREBERG H; KJELLANDER R; AKESSON T;
 Indirizzi:
 GOTHENBURG UNIV,DEPT PHYS CHEM S41296 GOTHENBURG SWEDEN CHEM CTR LUND S22100 LUND SWEDEN
 Titolo Testata:
 Molecular physics
fascicolo: 2,
volume: 87,
anno: 1996,
pagine: 407  422
 SICI:
 00268976(1996)87:2<407:ICIEDF>2.0.ZU;2A
 Fonte:
 ISI
 Lingua:
 ENG
 Soggetto:
 INHOMOGENEOUS COULOMB FLUIDS; PERCUSYEVICK EQUATION; ELECTROLYTESOLUTIONS; IMAGE INTERACTIONS; PLANAR SURFACES; CHARGED SURFACES; PRIMITIVE MODEL; HARDSPHERES; APPROXIMATION; STABILITY;
 Tipo documento:
 Article
 Natura:
 Periodico
 Settore Disciplinare:
 Science Citation Index Expanded
 Citazioni:
 29
 Recensione:
 Indirizzi per estratti:



 Citazione:
 H. Greberg et al., "IONION CORRELATIONS IN ELECTRIC DOUBLELAYERS FROM MONTECARLO SIMULATIONS AND INTEGRALEQUATION CALCULATIONS", Molecular physics, 87(2), 1996, pp. 407422
Abstract
The anisotropic ionion 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 hypernetted chain (RHNC) closure is applied at the pair (ionion) 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 doublelayer 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 doublelayer properties. It also follows that the Widom technique is a very versatile tool in simulation studies of doublelayer 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 RS6000/590 workstation).
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Documento generato il 25/11/20 alle ore 08:17:09