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Original Articles

Monte Carlo simulation of the double layer at an electrode including the effect of a dielectric boundary

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Pages 541-547 | Received 01 Sep 2006, Accepted 01 Oct 2006, Published online: 15 Aug 2007

References

  • Gouy , M. 1910 . Sur la constitution de la charge electronique a la surface d'un electrolyte . J. Phys. (France) , 9 : 457
  • Chapman , D.L. 1913 . A contribution to the theory of electrocapillarity . Phil. Mag. , 25 : 475
  • Stern , O. 1924 . Zur theorie der electrolytischen doppelschicht . Z. Elektrochem. , 30 : 508
  • A useful summary of the MPB theory is given in , Bhuiyan , L. B. , Outhwaite , C. W. and Henderson , D. 2005 . A modified Poisson–Boltzmann analysis of the capacitance behavior of the electric double layer at low temperatures . J. Chem. Phys. , 123 : 034704 for the particular case of a dielectric interface see C. W. Outhwaite and L. B. Bhuiyan. An improved modified Poisson–Boltzmann Equation in electric-double-layer theory. J. Chem. Soc. Faraday Trans. 2, 79, 707 (1983); L. B. Bhuiyan and C. W. Outhwaite. Comparison of the modified Poisson–Boltzmann theory with recent density functional theory and simulation results in the planar electric double layer. Phys. Chem. Chem. Phys., 6, 3467 (2004). Note that there is a typographical error in the 1983 paper; the image factor, f, is missing in the parenthesis on the RHS of Eq. 11. The 2004 paper differs from the 1983 paper because of the use of a new volume exclusion term
  • Onsager , L. and Samara , N.N.T. 1934 . The surface tension of Debye–Hückel electrolytes . J. Chem. Phys. , 2 : 528
  • Croxton , T. , McQuarrie , D. , Patey , G. , Torrie , G. and Valleau , J. 1981 . Ionic solution near an uncharged surface with image forces . Can. J. Chem. , 59 : 1998
  • Torrie , G.M. , Valleau , J.P. and Patey , G.N. 1982 . Electrical double layers. II. Monte Carlo and HNC studies of image effects . J. chem. Phys. , 76 : 4615 J. P. Valleau and G. M. Torrie. Electrical double layers. V. Asymmetric ion-wall interactions ibid, 81, 6291 (1984); G. M. Torrie, J. P. Valleau, and C. W. Outhwaite. Electrical double layers. VI. Image effects for divalent ions. ibid, 81, 6296 (1984)
  • Henderson , D. , Gillespie , D. , Nagy , T. and Boda , D. 2005 . Monte Carlo simulation of the electric double layer: dielectric boundaries and the effects of induce charge . Mol. Phys. , 103 : 2851
  • Kjellander , R. and Marcelja , S. 1985 . Inhomogeneous Coulomb fluids with image interactions between planar surfaces. I . J. Chem. Phys. , 82 : 2122
  • Plischke , M. and Henderson , D. 1988 . Pair correlation functions and density profiles in the primitive model of the electric double layer . J. Chem. Phys. , 88 : 2712
  • Carnie , S.L. and Chan , D.Y.C. 1984 . Correlations in inhomogeneous Coulomb systems . Mol. Phys. , 51 : 1047
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  • Torrie , G.M. and Valleau , J.P. 1980 . Electrical double layers. I. Monte Carlo study of a uniformly charged surface . J. Chem. Phys. , 73 : 5807 G. M. Torrie and J. P. Valleau. Electrical double layers. 4. Limitations of the Gouy-Chapman theory. J. Phys. Chem., 86, 3251, (1982)
  • Boda , D. , Gillespie , D. , Nonner , W. , Henderson , D. and Eisenberg , B. 2004 . Computing induced charges in inhomogeneous dielectric media: application in a Monte Carlo simulation of complex ionic systems . Phys. Rev. E , 69 : 046702
  • Boda , D. , Valisko , M. , Eisenberg , B. , Nonner , W. , Henderson , D. and Gillespie , D. 2006 . The effect of protein dielectric coefficient on the ionic seectivity of a calcium channel . J. Chem. Phys. , 125 : 034901
  • Lamperski , S. and Bhuiyan , L.B. 2003 . Counterion layering at high surface charge in an electric double layer. Effect of local concentration approximation . J. Electroanal. Chem. , 540 : 79
  • Henderson , D. , Blum , L. and Lebowitz , J. 1979 . An exact formula for the contact value of the density profile of a system of charged hard spheres near a charged wall . J. Electroanal. Chem. , 102 : 315
  • Carnie , S.L. and Chan , D.Y.C. 1981 . The statistical mechanics of the electrical double layer: stress tensor and contact conditions . J. Chem. Phys. , 74 : 1293
  • L.B. Bhuiyan, C.W. Outhwaite, D. Henderson. Some simulation and modified Poisson–Boltzmann theory results for the contact values of an electrolyte near a charged electrode. J. Electroanal. Chem., submitted.

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