Widom insertion method in simulations with Ewald summation

被引:9
|
作者
Bakhshandeh, Amin [1 ]
Levin, Yan [1 ]
机构
[1] Univ Fed Rio Grande Do Sul, Inst Fis, Caixa Postal 15051, BR-91501970 Porto Alegre, RS, Brazil
来源
JOURNAL OF CHEMICAL PHYSICS | 2022年 / 156卷 / 13期
关键词
MEAN SPHERICAL MODEL; CHARGED HARD-SPHERES; COMPUTER-SIMULATIONS; CHEMICAL-POTENTIALS; INTEGRAL-EQUATION; CUTOFF ERRORS; FREE-ENERGY; ELECTROLYTES; FLUIDS; EQUILIBRIA;
D O I
10.1063/5.0085527
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 discuss the application of the Widom insertion method for calculation of the chemical potential of individual ions in computer simulations with Ewald summation. Two approaches are considered. In the first approach, an individual ion is inserted into a periodically replicated overall charge neutral system representing an electrolyte solution. In the second approach, an inserted ion is also periodically replicated, leading to the violation of the overall charge neutrality. This requires the introduction of an additional neutralizing background. We find that the second approach leads to a much better agreement with the results of grand canonical Monte Carlo simulation for the total chemical potential of a neutral ionic cluster. Published under an exclusive license by AIP Publishing.
引用
收藏
页数:8
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