Evaluation of effective ion-ion potentials in aqueous electrolytes

被引:42
作者
Lyubartsev, AP [1 ]
Marcelja, S
机构
[1] Univ Stockholm, Arrhenius Lab, Div Phys Chem, S-10691 Stockholm, Sweden
[2] Australian Natl Univ, Res Sch Phys Sci & Engn, Dept Appl Math, Canberra, ACT 0200, Australia
来源
PHYSICAL REVIEW E | 2002年 / 65卷 / 04期
关键词
D O I
10.1103/PhysRevE.65.041202
中图分类号
O35 [流体力学]; O53 [等离子体物理学];
学科分类号
070204 ; 080103 ; 080704 ;
摘要
We present high-accuracy simulation data for ion-ion radial distribution functions in NaCl aqueous electrolyte. From the data we evaluate ion-ion effective potentials via inverse Monte Carlo simulation procedure. Alternatively, we first evaluate effective direct correlation functions and then obtain effective potentials using the hypernetted-chain (HNC) approximation. Both methods are in excellent agreement, indicating that HNC approximation performs well with effective ion-ion potentials in aqueous solutions.
引用
收藏
页码:6 / 041202
页数:6
相关论文
共 26 条
[1]   EFFECTIVE DIRECT CORRELATION-FUNCTION, AN APPROACH TO THEORY OF LIQUID SOLUTIONS - NEW DEFINITION OF EFFECTIVE SOLUTE POTENTIAL [J].
ADELMAN, SA .
CHEMICAL PHYSICS LETTERS, 1976, 38 (03) :567-570
[2]  
ADELMAN SA, 1976, J CHEM PHYS, V64, P724, DOI 10.1063/1.432218
[3]  
[Anonymous], 1952, ELECTROCHEMICAL DATA
[4]   Hydration interactions: Aqueous solvent effects in electric double layers [J].
Burak, Y ;
Andelman, D .
PHYSICAL REVIEW E, 2000, 62 (04) :5296-5312
[5]   SIMULATION OF ELECTROSTATIC SYSTEMS IN PERIODIC BOUNDARY-CONDITIONS .1. LATTICE SUMS AND DIELECTRIC-CONSTANTS [J].
DELEEUW, SW ;
PERRAM, JW ;
SMITH, ER .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1980, 373 (1752) :27-56
[6]   ON FINITE-SIZE EFFECTS IN COMPUTER-SIMULATIONS USING THE EWALD POTENTIAL [J].
FIGUEIRIDO, F ;
DELBUONO, GS ;
LEVY, RM .
JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (14) :6133-6142
[7]   ELECTROLYTE-SOLUTIONS AT EQUILIBRIUM [J].
FRIEDMAN, HL .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :179-204
[8]  
Hill T. L., 1956, STAT MECH
[9]   CHARGE-CAVITY AND CHARGE-DIPOLE EFFECTS IN IONIC FLUIDS [J].
HOYE, JS ;
STELL, G .
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (07) :2841-2850
[10]   Osmotic and activity coefficients from effective potentials for hydrated ions [J].
Lyubartsev, AP ;
Laaksonen, A .
PHYSICAL REVIEW E, 1997, 55 (05) :5689-5696