Boundary homogenization for patchy surfaces trapping patchy particles.


Journal

The Journal of chemical physics
ISSN: 1089-7690
Titre abrégé: J Chem Phys
Pays: United States
ID NLM: 0375360

Informations de publication

Date de publication:
07 Mar 2023
Historique:
entrez: 8 3 2023
pubmed: 9 3 2023
medline: 9 3 2023
Statut: ppublish

Résumé

Trapping diffusive particles at surfaces is a key step in many systems in chemical and biological physics. Trapping often occurs via reactive patches on the surface and/or the particle. The theory of boundary homogenization has been used in many prior works to estimate the effective trapping rate for such a system in the case that either (i) the surface is patchy and the particle is uniformly reactive or (ii) the particle is patchy and the surface is uniformly reactive. In this paper, we estimate the trapping rate for the case that the surface and the particle are both patchy. In particular, the particle diffuses translationally and rotationally and reacts with the surface when a patch on the particle contacts a patch on the surface. We first formulate a stochastic model and derive a five-dimensional partial differential equation describing the reaction time. We then use matched asymptotic analysis to derive the effective trapping rate, assuming that the patches are roughly evenly distributed and occupy a small fraction of the surface and the particle. This trapping rate involves the electrostatic capacitance of a four-dimensional duocylinder, which we compute using a kinetic Monte Carlo algorithm. We further use Brownian local time theory to derive a simple heuristic estimate of the trapping rate and show that it is remarkably close to the asymptotic estimate. Finally, we develop a kinetic Monte Carlo algorithm to simulate the full stochastic system and then use these simulations to confirm the accuracy of our trapping rate estimates and homogenization theory.

Identifiants

pubmed: 36889970
doi: 10.1063/5.0135048
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

094104

Auteurs

Claire E Plunkett (CE)

Department of Mathematics, University of Utah, Salt Lake City, Utah 84112, USA.

Sean D Lawley (SD)

Department of Mathematics, University of Utah, Salt Lake City, Utah 84112, USA.

Classifications MeSH