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 O(N2) to 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 lithiumion (Li-ion) batteries are shown to be in good agreement with the experimental data and the results from previous studies.

This article is to discuss the bilinear and linear immersed finite element (IFE) solutions generated from the algebraic multigrid solver for both stationary and moving interface problems. For the numerical methods based on finite difference formulation and a structured mesh independent of the interface, the stiffness matrix of the linear system is usually not symmetric positive-definite, which demands extra efforts to design efficient multigrid methods. On the other hand, the stiffness matrix arising from the IFE methods are naturally symmetric positive-definite. Hence the IFE-AMG algorithm is proposed to solve the linear systems of the bilinear and linear IFE methods for both stationary and moving interface problems. The numerical examples demonstrate the features of the proposed algorithms, including the optimal convergence in both L2 and semi-H1 norms of the IFE-AMG solutions, the high efficiency with proper choice of the components and parameters of AMG, the influence of the tolerance and the smoother type of AMG on the convergence of the IFE solutions for the interface problems, and the relationship between the cost and the moving interface location.