| Abstract: | We have developed efficient numerical algorithms for solving 3D steady-state
Poisson-Nernst-Planck (PNP) equations with excess chemical potentials described
by the classical density functional theory (cDFT). The coupled PNP equations are discretized
by a finite difference scheme and solved iteratively using the Gummel method
with relaxation. The Nernst-Planck equations are transformed into Laplace equations
through the Slotboom transformation. Then, the algebraic multigrid method is
applied to efficiently solve the Poisson equation and the transformed Nernst-Planck
equations. A novel strategy for calculating excess chemical potentials through fast
Fourier transforms is proposed, which reduces computational complexity from $\mathcal{O}$($N^2$) to $\mathcal{O}$($NlogN$), where $N$ is the number of grid points. Integrals involving the Dirac
delta function are evaluated directly by coordinate transformation, which yields more
accurate results compared to applying numerical quadrature to an approximated delta
function. Numerical results for ion and electron transport in solid electrolyte for lithium-ion
(Li-ion) batteries are shown to be in good agreement with the experimental data
and the results from previous studies. |
