Mesoscopic Model for Diffusion-Influenced Reaction Dynamics

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dc.creatorTucci, Kay
dc.creatorKapral, Raymond
dc.date2003-12-08
dc.date.accessioned2026-07-07T06:23:24Z
dc.date.available2026-07-07T06:23:24Z
dc.descriptionA hybrid mesoscopic multi-particle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum and energy so that hydrodynamic effects are fully taken into account. Reactive and non-reactive interactions with catalytic solute particles are described by full molecular dynamics. Results are presented for large-scale, three-dimensional simulations to study the influence of diffusion on the rate constants of the A+C<==>B+C reaction. In the limit of a dilute solution of catalytic C particles, the simulation results are compared with diffusion equation approaches for both the irreversible and reversible reaction cases. Simulation results for systems where the volume fraction of catalytic spheres is high are also presented, and collective interactions among reactions on catalytic spheres that introduce volume fraction dependence in the rate constants are studied.
dc.description9 pages, 5 figures
dc.identifierhttps://arxiv.org/abs/physics/0312046
dc.identifierhttp://arxiv.org/abs/physics/0312046
dc.identifierJ. Chem. Phys., 120, 8262-8270 (2004)
dc.identifierdoi:10.1063/1.1690244
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/96219
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titleMesoscopic Model for Diffusion-Influenced Reaction Dynamics
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