Volgin V M, Volgina O V, Davydov A D
Chair Physical-Chemical Processes and Technology, Tula State University, pr. Lenina 92, Tula 300600, Russia.
Comput Biol Chem. 2003 Jul;27(3):185-96. doi: 10.1016/s0097-8485(02)00038-4.
Finite difference methods of the second order of accuracy are elaborated for numerical calculation of non-steady-state ion transfer, which is caused by diffusion, migration, and convection in the unidimensional electrochemical systems. The methods of decoupling a set of coupled continuity equations of the electrolyte species are proposed, which ensures that the discrete equations are consistent with the initial differential equations and the electroneutrality condition is rigorously met. The methods of approximation of the boundary conditions of the second order temporal and spatial accuracy and the method of decoupling the transfer equations in the boundary nodes are elaborated. The explicit, fully implicit, and semi-implicit finite difference schemes are elaborated. For semi-implicit schemes, two versions of difference equation closure are proposed, which assure the unambiguity of determination of the distribution of electrical potential. Comparison analysis of the accuracy of elaborated finite difference methods of calculation of non-steady-state ion transfer is performed.
