Ion-ion correlations in highly asymmetrical electrolytes

被引：0

作者：

Hribar, B

Kalyuzhnyi, YV

Vlachy, V

机构：

来源：

MOLECULAR PHYSICS | 1996年 / 87卷 / 06期

关键词：

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A study of model polyelectrolytes is reported based on both Monte Carlo and integral equation approaches. Solutions of macroions and counterions in water with asymmetries in charge of 20:1 and of 12:2, and asymmetries in size of 15:2 and of 10:1 are considered. The first results for highly asymmetrical electrolytes with divalent counterions are presented. The Monte Carlo results indicate strong clustering of divalent counterions around the macroion: the macroion-macroion pair correlation function is less structured than in the equivalent solution with monovalent counterions. The simulation results are used to assess the validity of the hypernetted chain (HNC) approximation and the recently developed two-density theory, based on Wertheim's formalism. The new theory yields better agreement with the simulation results for the 20:1 case than the conventional HNC approximation. Further, the theory provides good agreement with the Monte Carlo data for the range of concentrations where the ordinary HNC does not yield a convergent result. For divalent counterions (12:2 case), none of the theories presented is sufficiently accurate in the description of the structural and thermodynamic properties.

引用

收藏

页码：1317 / 1331

页数：15

相关论文

共 50 条

[11] Evaluation of effective ion-ion potentials in aqueous electrolytes [J].

Lyubartsev, AP ;

Marcelja, S .

PHYSICAL REVIEW E, 2002, 65 (04) :6-041202

[12] The ion-ion correlations in organic ionic plastic crystal [J].

Ahmed, Md. Dipu ;

Martins, Murillo L. ;

Abdullah, Mohanad ;

Singh, Harmandeep ;

Zheng, Allen ;

Greenbaum, Steven ;

Sokolov, Alexei P. ;

Popov, Ivan .

ENERGY MATERIALS, 2025, 5 (07)

[13] Observations of strong ion-ion correlations in dense plasmas [J].

Ma, T. ;

Fletcher, L. ;

Pak, A. ;

Chapman, D. A. ;

Falcone, R. W. ;

Fortmann, C. ;

Galtier, E. ;

Gericke, D. O. ;

Gregori, G. ;

Hastings, J. ;

Landen, O. L. ;

Le Pape, S. ;

Lee, H. J. ;

Nagler, B. ;

Neumayer, P. ;

Turnbull, D. ;

Vorberger, J. ;

White, T. G. ;

Wuensch, K. ;

Zastrau, U. ;

Glenzer, S. H. ;

Doeppner, T. .

PHYSICS OF PLASMAS, 2014, 21 (05)

[14] ION-ION CORRELATIONS AND DIFFUSION IN BETA-ALUMINA [J].

MCWHAN, DB ;

ALLEN, SJ ;

REMEIKA, JP ;

DERNIER, PD .

PHYSICAL REVIEW LETTERS, 1975, 35 (14) :953-956

[15] The nonmonotonic concentration dependence of the mean activity coefficient of electrolytes is a result of a balance between solvation and ion-ion correlations [J].

Vincze, Julianna ;

Valisko, Monika ;

Boda, Dezso .

JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (15)

[16] When ion-ion correlations are important in charged colloidal systems [J].

Jönsson, B ;

Wennerström, H .

ELECTROSTATIC EFFECTS IN SOFT MATTER AND BIOPHYSICS, 2001, 46 :171-+

[17] Ion-ion correlations across and between electrified graphene layers [J].

Mendez-Morales, Trinidad ;

Burbano, Mario ;

Haefele, Matthieu ;

Rotenberg, Benjamin ;

Salanne, Mathieu .

JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (19)

[18] The Role of Ion-Ion Correlations for the Differential Capacitance of Ionic Liquids [J].

Downing, Rachel ;

Bossa, Guilherme Volpe ;

May, Sylvio .

JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 122 (50) :28537-28544

[19] COMPOSITION, ION-ION CORRELATIONS AND CONDUCTIVITY OF BETA-''-ALUMINA [J].

BATES, JB ;

ENGSTROM, H ;

WANG, JC ;

LARSON, BC ;

DUDNEY, NJ ;

BRUNDAGE, WE .

SOLID STATE IONICS, 1981, 5 (OCT) :159-162

[20] Fully variational average atom model with ion-ion correlations [J].

Starrett, C. E. ;

Saumon, D. .

PHYSICAL REVIEW E, 2012, 85 (02)

← 1 2 3 4 5 →