Precise charge-coupling calculations for finite difference diffusion problems using a modification of the add-on algorithm Q-COUPLE.

G H Dibdin

doi:10.1093/bioinformatics/7.2.261

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Precise charge-coupling calculations for finite difference diffusion problems using a modification of the add-on algorithm Q-COUPLE.

G H Dibdin

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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.

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G H Dibdin. 1991. Precise charge-coupling calculations for finite difference diffusion problems using a modification of the add-on algorithm Q-COUPLE.. https://doi.org/10.1093/bioinformatics%2F7.2.261

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