Berlin 2018 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 70: Poster: Flows, Patterns, Delay, Reaction Diffusion
DY 70.25: Poster
Donnerstag, 15. März 2018, 15:30–18:00, Poster A
Diffusion-influenced bimolecular reactions: Beyond the classical Langmuir-Hinshelwood theory — •Yi-Chen Lin1,2, Won Kyu Kim1, Rafael Roa1, and Joachim Dzubiella1,2 — 1Institut für Weiche Materie und Funktionale Materialien, Helmholtz-Zentrum Berlin für Materialien und Energie, Berlin, Germany — 2Institut für Physik, Humboldt-Universität zu Berlin, Berlin, Germany
The study of the Langmuir-Hinshelwood (LH) reaction mechanism is essential to understand bimolecular catalytic reactions [1]. Nevertheless, the classical theory of the LH reaction is restricted in the limit of the surface-controlled case, while the diffusion-controlled limit can be analyzed within the Smoluchowski theory of diffusion [2]. In other words, the coupling of 2D (on the surface) and 3D (in the bulk) diffusion of reactants is neglected. We present a Brownian dynamics simulation model for the diffusion-influenced LH reaction. The effects of the interaction strength є between the sink and the reactants, of the 2D diffusion and of the crowding of the products on the total rates are investigated under the framework of this simulation model. One of the interesting findings is that the monotonicity of the total rate with the increase of є disappears when the crowding of the products is present. The simulations results exemplify a theory, which we also present in this work on a mean-field level.
[1] Laidler, K. J., Meiser, J. H., and Sanctuary, B. C. Physical Chemistry, 4th ed; Houghton Mifflin: Boston, 2002.
[2] Smoluchowski, M. v. Physik. Z. 1916, 17, 557-585.