title: Precise charge-coupling calculations for finite difference diffusion problems using a modification of the add-on algorithm Q-COUPLE.
abstract: This note describes a minor modification to the recently published algorithm 'Q-COUPLE' designed for adding charge-charge interactions between diffusing species to time-dependent one-dimensional finite difference diffusion calculations. The original proposal concerned a simple way of doing this for Crank-Nicolson central time-difference schemes, and gave useful, but only approximate, agreement with theory in tests where the charge-coupling could also be calculated analytically. The new, slightly modified algorithm, when used with explicit (forward time-difference) modelling, gave analytically exact results for the charge interaction part of a similar trial calculation.
authors.affiliation: MRC Dental Group, Dental School, Bristol, UK.
authors.forename: G H
authors.initials: GH
authors.lastname: Dibdin
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D003773:Dental Plaque / Q000378:metabolism*; D004058:Diffusion; D008432:Mathematical Computing; D008954:Models, Biological