The calculation of the diffusion-controlled reaction rate for partially absorbing, non-spherical boundaries presents a formidable problem of broad relevance. In this paper we take the reference case of a spherical boundary and work out a perturbative approach to get a simple analytical formula for the first-order correction to the diffusive flux onto a non-spherical partially absorbing surface of revolution. To assess the range of validity of this formula, we derive exact and approximate expressions for the reaction rate in the case of partially absorbing prolate and oblate spheroids. We also present numerical solutions by a finite-element method that extend the validity analysis beyond spheroidal shapes. Our perturbative solution provides a handy way to quantify the effect of non-sphericity on the rate of capture in the general case of partial surface reactivity. This journal is © the Owner Societies.
Diffusion-influenced reactions on non-spherical partially absorbing axisymmetric surfaces / Piazza, F.; Grebenkov, D.. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9084. - ELETTRONICO. - 21:(2019), pp. 25896-25906. [10.1039/c9cp03957k]
Diffusion-influenced reactions on non-spherical partially absorbing axisymmetric surfaces
Piazza, F.;Grebenkov, D.
2019
Abstract
The calculation of the diffusion-controlled reaction rate for partially absorbing, non-spherical boundaries presents a formidable problem of broad relevance. In this paper we take the reference case of a spherical boundary and work out a perturbative approach to get a simple analytical formula for the first-order correction to the diffusive flux onto a non-spherical partially absorbing surface of revolution. To assess the range of validity of this formula, we derive exact and approximate expressions for the reaction rate in the case of partially absorbing prolate and oblate spheroids. We also present numerical solutions by a finite-element method that extend the validity analysis beyond spheroidal shapes. Our perturbative solution provides a handy way to quantify the effect of non-sphericity on the rate of capture in the general case of partial surface reactivity. This journal is © the Owner Societies.I documenti in FLORE sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.