PSU Mark
Eberly College of Science Mathematics Department

Meeting Details

For more information about this meeting, contact Xiaozhe Hu, Fei Wang, Hope Shaffer, Jinchao Xu, Toan Nguyen.

Title:Poisson-Nernst-Planck Equations Coupled with Classical Density Functional Theory for Modeling Ion and Electron Transport
Seminar:CCMA PDEs and Numerical Methods Seminar Series
Speaker:Bin Zheng, Pacific Northwest National Laboratory
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 $O(N^2)$ to $O(N\log N)$, 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.

Room Reservation Information

Room Number:MB315
Date:08 / 30 / 2013
Time:12:00pm - 05:00pm