A stable local density functional approach to ion-ion correlations

被引:51
作者
Barbosa, MC
Deserno, M
Holm, C
机构
[1] Univ Fed Rio Grande do Sul, Inst Fis, BR-91501970 Porto Alegre, RS, Brazil
[2] Max Planck Inst Polymer Res, D-55128 Mainz, Germany
来源
EUROPHYSICS LETTERS | 2000年 / 52卷 / 01期
关键词
D O I
10.1209/epl/i2000-00407-y
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We propose a new approach for incorporating counterion correlations into Poisson-Boltzmann-like theories, which is based on a local density functional for the system of counterions. Our derivation is inspired by the Debye-Huckel approach to the one-component plasma (OCP). An artificial instability due to the OCP's homogeneous background charge which is absent in the original counterion system- is overcome by excluding the background from the vicinity of a central ion. The resulting free energy density is convex and thus applicable within a local density approximation. For the simple example of a strongly charged stiff rod surrounded by its counterions we demonstrate that the Poisson-Boltzmann free energy functional augmented by our new correction accounts for the correlations present in this system when compared to molecular dynamics simulations.
引用
收藏
页码:80 / 86
页数:7
相关论文
共 30 条
  • [1] GIANT CLUSTER EXPANSION THEORY AND ITS APPLICATION TO HIGH TEMPERATURE PLASMA
    ABE, R
    [J]. PROGRESS OF THEORETICAL PHYSICS, 1959, 22 (02): : 213 - 226
  • [2] CHARGE RENORMALIZATION, OSMOTIC-PRESSURE, AND BULK MODULUS OF COLLOIDAL CRYSTALS - THEORY
    ALEXANDER, S
    CHAIKIN, PM
    GRANT, P
    MORALES, GJ
    PINCUS, P
    HONE, D
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (11) : 5776 - 5781
  • [3] STATISTICAL-MECHANICS OF SIMPLE COULOMB-SYSTEMS
    BAUS, M
    HANSEN, JP
    [J]. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 1980, 59 (01): : 1 - 94
  • [4] Steric effects in electrolytes: A modified Poisson-Boltzmann equation
    Borukhov, I
    Andelman, D
    Orland, H
    [J]. PHYSICAL REVIEW LETTERS, 1997, 79 (03) : 435 - 438
  • [5] A Contribution to the Theory of Electrocapillarity
    Chapman, David Leonard
    [J]. PHILOSOPHICAL MAGAZINE, 1913, 25 (148) : 475 - 481
  • [6] Debye P, 1923, PHYS Z, V24, P185
  • [7] Debye P, 1923, PHYS Z, V24, P305
  • [8] Fraction of condensed counterions around a charged rod: Comparison of Poisson-Boltzmann theory and computer simulations
    Deserno, M
    Holm, C
    May, S
    [J]. MACROMOLECULES, 2000, 33 (01) : 199 - 206
  • [9] A Monte-Carlo approach to Poisson-Boltzmann like free-energy functionals
    Deserno, M
    [J]. PHYSICA A, 2000, 278 (3-4): : 405 - 413
  • [10] Density-functional theory for attraction between like-charged plates
    Diehl, A
    Tamashiro, MN
    Barbosa, MC
    Levin, Y
    [J]. PHYSICA A, 1999, 274 (3-4): : 433 - 445