A multi-scale Monte Carlo method for electrolytes

A multi-scale Monte Carlo method for electrolytes

Artifacts arise in the simulations of electrolytes using periodic boundary conditions (PBCs). We show the origin of these artifacts are the periodic image charges and the constraint of charge neutrality inside the simulation box, both of which are unphysical from the view point of real systems. To c...

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Bibliographic Details
Main Authors: Yihao Liang, Zhenli Xu, Xiangjun Xing
Format: Article
Language:English
Published: IOP Publishing 2015-01-01
Series:New Journal of Physics
Subjects:
electrolytes
Monte Carlo
multi-scale
image charges
Online Access:https://doi.org/10.1088/1367-2630/17/8/083062

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