Simulations of electrolyte between charged metal surfaces

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.

Self-assembly of nanocrystals into strongly electronically coupled all-inorganic supercrystals

“…S24). The driving force resulted from the dielectric mismatch between the NCs and the surrounding medium ( 36 ). This mismatch induced polarization, which created an attraction between the anions and the image charges inside the NCs ( 37 ).…”

Interaction between Charge-Regulated Metal Nanoparticles in an Electrolyte Solution

“…The electrostatic potential produced by these sites satisfies the Poisson equation where , and a 1 and a 2 are given by eq . The source term of the Poisson equation can be rewritten using the Fourier representation of the periodic delta function where is the unit cell area of the triangular lattice, while the reciprocal lattice vectors are The Green function can be written as , Using eq in eq , we obtain where k is given by Integrating eq once over z , and taking the limit z → 0 from both sides, we obtain yielding The diverging ( n = 0, m = 0) term is canceled if a neutralizing background is introduced in the source term of the Poisson eq . For the hydronium located at (2 r i , 0, 2 r i ), the interaction energy with the images of the adsorption sites is qG (2 r i , 0, 2 r i ).…”