Anomalous sorption kinetics of self-interacting particles by a spherical trap

DOI10.4208/CICP.OA-2021-0101zbMATH Open1493.92024arXiv2202.01420WikidataQ114021244 ScholiaQ114021244MaRDI QIDQ5065191FDOQ5065191

Authors: Giuseppe Lombardo, Clarissa Astuto, Mario Corti, Antonio Raudino, Antonio Grassi, Giovanni Russo 

Publication date: 18 March 2022

Published in: Communications in Computational Physics (Search for Journal in Brave)

Abstract: In this paper we propose a computational framework for the investigation of the correlated motion between positive and negative ions exposed to the attraction of a bubble surface that mimics the (oscillating) cell membrane. The correlated diffusion of surfactants is described by a Poisson-Nernst-Planck (PNP) system, in which the drift term is given by the gradient of a potential which includes both the effect of the bubble and the Coulomb interaction between the carriers. The latter term is obtained from the solution of a self-consistent Poisson equation. For very short Debye lengths one can adopt the so called Quasi-Neutral limit which drastically simplifies the system, thus allowing for much faster numerical simulations. The paper has four main objectives. The first one is to present a PNP model that describes ion charges in presence of a trap. The second one is to provide benchmark tests for the validation of simplified multiscale models under current development [1]. The third one is to explore the relevance of the term describing the interaction among the apolar tails of the anions. The last one is to quantitatively explore the validity of the Quasi-Neutral limit by comparison with detailed numerical simulation for smaller and smaller Debye lengths. In order to reach these goals, we propose a simple and efficient Alternate Direction Implicit method for the numerical solution of the non-linear PNP system, which guarantees second order accuracy both in space and time, without requiring solution of nonlinear equation at each time step. New semi-implicit scheme for a simplified PNP system near quasi neutrality is also proposed.

Full work available at URL: https://arxiv.org/abs/2202.01420

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zbMATH Keywords

Poisson-Nernst-Planck systemfinite differencesCoulomb potentialsemi-implicit schemequasi-neutralityADI discretizationspherical trap

Mathematics Subject Classification ID

PDEs in connection with biology, chemistry and other natural sciences (35Q92) Finite difference methods for initial value and initial-boundary value problems involving PDEs (65M06) Kinetics in biochemical problems (pharmacokinetics, enzyme kinetics, etc.) (92C45)

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Cited In (3)

• Finite element discretization of a biological network formation system: a preliminary study
• Multiscale Modeling of Sorption Kinetics
• A finite-difference ghost-point multigrid method for multi-scale modelling of sorption kinetics of a surfactant past an oscillating bubble

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