Dipolar Poisson models in a dual view

Berthoumieux, Hélène; Monet, Geoffrey; Blossey, Ralf

Type de document :

Article dans une revue scientifique: Article original

DOI :

10.1063/5.0056430

URL permanente :

http://hdl.handle.net/20.500.12210/59325

Titre :

Dipolar Poisson models in a dual view

Auteur(s) :

Berthoumieux, Hélène [Auteur]
Monet, Geoffrey [Auteur]
Blossey, Ralf [Auteur]

Unité de Glycobiologie Structurale et Fonctionnelle (UGSF) - UMR 8576

Titre de la revue :

Journal of Chemical Physics

Nom court de la revue :

J. Chem. Phys.

Numéro :

155

Pagination :

024112

Éditeur :

AIP Publishing

Date de publication :

2021-07-12

ISSN :

0021-9606

Discipline(s) HAL :

Sciences du Vivant [q-bio]
Chimie/Chimie théorique et/ou physique

Résumé en anglais : [en]

In this work, we study the continuum theories of dipolar-Poisson models. Both the standard dipolar-Poisson model and the dipolar-Poisson–Langevin model, which keeps the dipolar density fixed, are non-convex functionals of ...
Lire la suite >In this work, we study the continuum theories of dipolar-Poisson models. Both the standard dipolar-Poisson model and the dipolar-Poisson–Langevin model, which keeps the dipolar density fixed, are non-convex functionals of the scalar electrostatic potential ϕ. Applying the Legendre transform approach introduced by Maggs [Europhys. Lett. 98, 16012 (2012)], the dual functionals of these models are derived and are given by convex vector-field functionals of the dielectric displacement D and the polarization field P. We compare the convex functionals in P-space to the non-convex functionals in electric field E-space and apply them to the classic problem of the solvation of point-like ions. Since the dipolar-Poisson model does not properly describe polarization saturation, we argue that only the dipolar-Poisson–Langevin functional can be used to provide a nonlinear generalization of the harmonic polarization functional used in the theory of Marcus for the electron transfer rate to nonlinear regimes. We show that the model can be quantitatively parameterized by molecular dynamics simulations.Lire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

Université de Lille
CNRS

Collections :

Unité de Glycobiologie Structurale et Fonctionnelle (UGSF) - UMR 8576

Équipe(s) de recherche :

Computational Molecular Systems Biology

Date de dépôt :

2022-01-24T10:08:17Z
2022-01-24T16:05:27Z

Fichiers

P21.53 jcp.5.0056430.pdf
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Numéro de version	Lien	Date de modification
2	20.500.12210/59325*	2022-01-24T15:29:57Z
1	20.500.12210/59325.1	2022-01-24T10:08:17Z

Dipolar Poisson models in a dual view

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