Abstract
The software is based on classical Density Functional Theory (cDFT) and apart from traditional contributions to the free energy and chemical potential (excluded volume, Coulomb and ion-correlation) it includes contributions from ion-solvent interactions and ion non-electrostatic interactions with an array of interaction centers. A novel strategy for calculating excess chemical potentials through fast Fourier transforms is implemented, 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. cDFT is coupled to Poisson-Nernst-Planck (PNP) drift diffusion formalism expanding software capabilities to the class of problems involving ion transport in confined environment. We have developed efficient numerical algorithms for solving 3D steady- state 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.
Exploratory License
Eligible for exploratory license
Market Sector
Chemistry and Catalysts