LBGK method coupled to time splitting technique for solving reaction-diffusion processes in complex systems
MetadataShow full item record
A new approach to numerically solve a reaction-diffusion system is given, specifically developed for complex systems including many reacting/diffusing species with broad ranges of rate constants and diffusion coefficients, as well as complicated geometry of reacting interfaces. The approach combines
a Lattice Boltzmann (LB) method with a splitting time technique. In the present work, the proposed approach is tested by focusing on the typical reaction process between a metal ion M and a ligand L, to form a complex ML with M being consumed at an electrode. The aim of the paper is to systematically study the convergence conditions of the associated numerical scheme. We find that the combination of LB with the time splitting method allows us to solve the problem for any value of association and dissociation rate constant of the reaction process. Also, the method can be extended to a mixture of ligands. We stress two main points: (1) the LB approach is particularly convenient for the flux computation of M and (2) the splitting time procedure is very well suited for reaction processes involving association<br>dissociation rate constants varying on many orders of magnitude.
Is part ofPhysical Chemistry Chemical Physics, 2005, vol. 7, num. 18, p. 3331-3341
Showing items related by title, author, creator and subject.
Computing steady-state metal flux at microorganism and bioanalogical sensor interfaces in multiligand systems. A reaction layer approximation and its comparison with the rigorous solution Buffle, Jacques; Startchev, Konstantin; Galceran i Nogués, Josep (The Royal Society of Chemistry, 2007)In complicated environmental or biological systems, the fluxes of chemical species at a consuming interface, like an organism or an analytical sensor, involve many coupled chemical and diffusion processes. Computation of ...
Competitive Ion Complexation to Polyelectrolytes: Determination of the Stepwise Stability Constants. The Ca2+/H+/Polyacrylate System Calin, David; Companys Ferran, Encarnació; Galceran i Nogués, Josep; Garcés, Josep Lluís; Mas i Pujadas, Francesc; Rey Castro, Carlos; Salvador, José; Puy Llorens, Jaume (American Chemical Society, 2007)This work presents a new methodology aimed at obtaining the stepwise stability constants corresponding to the binding of ions (or other small molecules) to macromolecular ligands having a large number of sites. For complexing ...
Salvador, José; Puy Llorens, Jaume; Cecilia Averós, Joan; Galceran i Nogués, Josep (Elsevier, 2006)The analytical solution of the reaction-diffusion problem of a species forming a complex (with any association and dissociation rate constants) in solution and disappearing at an active planar surface is presented for a ...