Structure and thermodynamics in the linear modified Poisson-Boltzmann theories in restricted primitive model electrolytes

被引:0
|
作者
Bhuiyan, L. B. [1 ]
机构
[1] Univ Puerto Rico, Dept Phys, Lab Theoret Phys, 17 Ave Univ,STE 1701, San Juan, PR 00925 USA
关键词
restricted primitive model; structure; osmotic coefficient; activity coefficient; linear modified Poisson-Boltzmann theory; DEBYE-HUCKEL THEORY; MEAN SPHERICAL APPROXIMATION; CHARGED HARD-SPHERES; MONTE-CARLO; SALT-SOLUTIONS; ACTIVITY-COEFFICIENTS; EXTENSION; EQUATION; IONS;
D O I
10.5488/CMP.24.23801
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
Structure and thermodynamics in restricted primitive model electrolytes are examined using three recently developed versions of a linear form of the modified Poisson-Boltzmann equation. Analytical expressions for the osmotic coefficient and the electrical part of the mean activity coefficient are obtained and the results for the osmotic and the mean activity coefficients are compared with that from the more established mean spherical approximation, symmetric Poisson-Boltzmann, modified Poisson-Boltzmann theories, and available Monte Carlo simulation results. The linear theories predict the thermodynamics to a remarkable degree of accuracy relative to the simulations and are consistent with the mean spherical approximation and modified Poisson-Boltzmann results. The predicted structure in the form of the radial distribution functions and the mean electrostatic potential also compare well with the corresponding results from the formal theories. The excess internal energy and the electrical part of the mean activity coefficient are shown to be identical analytically for the mean spherical approximation and the linear modified Poisson-Boltzmann theories.
引用
收藏
页数:17
相关论文
共 50 条
  • [21] Fast iterative method for local steric Poisson-Boltzmann theories in biomolecular solvation
    Dou, Wei
    Chen, Minhong
    Zhou, Shenggao
    COMPUTER PHYSICS COMMUNICATIONS, 2023, 291
  • [22] Analytical static structure factors for the restricted primitive model
    Mendez-Maldonado, G. A.
    Ruiz-Estrada, H.
    Gonzalez-Melchor, M.
    Rivas-Silva, J. F.
    Nieto-Frausto, J.
    PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 2012, 391 (04) : 1759 - 1769
  • [23] Linear scaling computation of forces for the domain-decomposition linear Poisson-Boltzmann method
    Jha, Abhinav
    Nottoli, Michele
    Mikhalev, Aleksandr
    Quan, Chaoyu
    Stamm, Benjamin
    JOURNAL OF CHEMICAL PHYSICS, 2023, 158 (10)
  • [24] Modified Poisson-Boltzmann theory for polyelectrolytes in monovalent salt solutions with finite-size ions
    Vahid, Hossein
    Scacchi, Alberto
    Yang, Xiang
    Ala-Nissila, Tapio
    Sammalkorpi, Maria
    JOURNAL OF CHEMICAL PHYSICS, 2022, 156 (21)
  • [25] VDAC Solvation Free Energy Calculation by a Nonuniform Size Modified Poisson-Boltzmann Ion Channel Model
    Jemison, Liam
    Stahl, Matthew
    Dash, Ranjan K.
    Xie, Dexuan
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2025, 46 (01)
  • [26] Formulation of a new and simple nonuniform size-modified poisson-boltzmann description
    Boschitsch, Alexander H.
    Danilov, Pavel V.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2012, 33 (11) : 1152 - 1164
  • [27] Ionic Size Effect on the Double Layer Properties: A Modified Poisson-Boltzmann Theory
    Lou, Ping
    Lee, Jin Yong
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2010, 31 (09) : 2553 - 2556
  • [28] Finite Element Approximation to a Finite-Size Modified Poisson-Boltzmann Equation
    Chaudhry, Jehanzeb Hameed
    Bond, Stephen D.
    Olson, Luke N.
    JOURNAL OF SCIENTIFIC COMPUTING, 2011, 47 (03) : 347 - 364
  • [29] Testing a modified model of the Poisson-Boltzmann theory that includes ion size effects through Monte Carlo simulations
    Ibarra-Armenta, Jose Guadalupe
    Martin-Molina, Alberto
    Quesada-Perez, Manuel
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (02) : 309 - 316
  • [30] Physical interpretation of theories of homogeneous electrolytes in the primitive model
    Gillespie, Dirk
    JOURNAL OF MOLECULAR LIQUIDS, 2022, 362