AI Article Synopsis
- A new method is introduced for simulating ungrounded charged metal slabs in an electrolyte, allowing ion movement between internal and external areas, which causes surface charge polarization.
- The simulation relies on solving the Poisson equation with periodic Green functions, separating electrostatic energy from Coulomb interactions for efficiency.
- The method is demonstrated by calculating ionic density profiles in the electrolyte and examining charge neutrality issues between the charged slabs.
Article Abstract
We present a new method for simulating ungrounded charged metal slabs inside an electrolyte solution. The ions are free to move between the interior and exterior regions of the slab-electrolyte system. This leads to polarization of both sides of each slab, with a distinct surface charge induced on each surface. Our simulation method is based on the exact solution of the Poisson equation using periodic Green functions. To efficiently perform the calculations, we decouple the electrostatic energy due to surface polarization from that of purely Coulomb interaction between the ions. This allows us to combine a fast 3D Ewald summation technique with an equally fast calculation of polarization. As a demonstration of the method, we calculate ionic density profiles inside an electrolyte solution and explore charge neutrality violation in between charged metal slabs.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/5.0012073 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!