An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes

被引:1
作者
Forsman, Jan [1 ]
Ribar, David [1 ]
Woodward, Clifford E. [2 ]
机构
[1] Lund Univ, Computat Chem, POB 124, S-22100 Lund, Sweden
[2] Univ New South Wales, Sch Phys Environm & Math Sci, Univ Coll, ADFA, Canberra, ACT 2600, Australia
基金
瑞典研究理事会;
关键词
CHARGED SURFACES; LATEX-PARTICLES; LIQUID WATER; FORCES; AGGREGATION; EXTENSION; FLUIDS;
D O I
10.1039/d4cp00546e
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
We present a novel, and computationally cheap, way to estimate electrostatic screening lengths from simulations of restricted primitive model (RPM) electrolytes. We demonstrate that the method is accurate by comparisons with simulated long-ranged parts of the charge density, at various Bjerrum lengths, salt concentrations and ion diameters. We find substantial underscreening in low dielectric solvent, but with an "aqueous" solvent, there is instead overscreening, the degree of which increases with ion size. Our method also offers a possible path to (future) more accurate classical density functional treatments of ionic fluids. We present a novel, and computationally cheap, way to estimate electrostatic screening lengths from simulations of restricted primitive model (RPM) electrolytes.
引用
收藏
页码:19921 / 19933
页数:13
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