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Anomalous Sorption Kinetics of Self-Interacting Particles by a Spherical trap

Communications in Computational Physics 2022年第3期31卷 707-738页

作者： Antonio Raudino Antonio Grassi Giuseppe Lombardo Giovanni Russo Clarissa Astuto Mario Corti Department of Chemical Sciences University of CataniaViale A.Doria 6-95125CataniaItaly Department of Mathematics University of CataniaViale A.Doria 6-95125 CataniaItaly Applied Mathematics and Computational Science King Abdullah University of Science and Technology(KAUST)4700ThuwalSaudi Arabia CNR-IPCF Viale F.Stagno d’Alcontres 3798158 MessinaItaly

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 *** we aim to investigate the role of surface traps with substances freely diffusing around the *** physical system we want to model is an anchored gas drop submitted to a diffusive flowof charged surfactants(ions).When the diffusing surfactantsmeet the surface of the bubble,they are reversibly adsorbed and their local concentration is accurately *** 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 *** latter term is obtained from the solution of a self-consistent Poisson *** very short Debye lengths one can adopt the so called Quasi-Neutral limit which drastically simplifies the system,thus allowing for much faster numerical *** paper has four main *** first one is to present a PNP model that describes ion charges in presence of a *** 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 *** last one is to quantitatively explore the validity of the Quasi-Neutral limit by comparison with detailed numerical simulation for smaller and smaller Debye *** 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 *** semi-implicit scheme for a simplified PNP system near quasi neutrality is also p

关键词： spherycal trap quasi-neutrality finite differences Coulomb potential Poisson-Nernst-Planck system ADI discretization semi-implicit scheme

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