Mesoscopic model for diffusion-influenced reaction dynamics

Publication Type:

Journal Article

Authors:

Source:

Journal of Chemical Physics, Volume 120, Number 17, p.8262-8270 (2004)

URL:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-2442482407&doi=10.1063%2f1.1690244&partnerID=40&md5=a9cdb7e0ef452c47a1e76f6cd594933f

Keywords:

Boundary conditions, Catalysts, Catalytic spheres, Colloids, Computer Simulation, Diffusion, Hydrodynamics, Irreversible reactions, Isomerization, Mathematical models, Mesoscopic multiparticle collision, Molecular dynamics, Rate constants, Reversible reactions, Solutions, Suspensions (fluids), Volume fraction

Abstract:

Diffusion influenced reaction kinetics was analyzed using a hybrid multiparticle collision model. It was found that dynamics was stable and no abnormality associated with dicretizations of the diffusion equation or boundary conditions was observed. It was also observed that reversible and irreversible reaction kinetics can be treated in a similar manner. The results show that the model is most effective when solvent-solvent interactions are a major time limiting factor due to evolution of the solute molecules embedded in the mesoscopic solvent by full molecular dynamics.

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