Dipolar Poisson models in a dual view
Document type :
Article dans une revue scientifique: Article original
DOI :
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Title :
Dipolar Poisson models in a dual view
Author(s) :
Berthoumieux, Hélène [Auteur]
Monet, Geoffrey [Auteur]
Blossey, Ralf [Auteur]
Unité de Glycobiologie Structurale et Fonctionnelle (UGSF) - UMR 8576
Monet, Geoffrey [Auteur]
Blossey, Ralf [Auteur]
Unité de Glycobiologie Structurale et Fonctionnelle (UGSF) - UMR 8576
Journal title :
Journal of Chemical Physics
Abbreviated title :
J. Chem. Phys.
Volume number :
155
Pages :
024112
Publisher :
AIP Publishing
Publication date :
2021-07-12
ISSN :
0021-9606
HAL domain(s) :
Sciences du Vivant [q-bio]
Chimie/Chimie théorique et/ou physique
Chimie/Chimie théorique et/ou physique
English abstract : [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 ...
Show more >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.Show less >
Show more >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.Show less >
Language :
Anglais
Audience :
Internationale
Popular science :
Non
Administrative institution(s) :
Université de Lille
CNRS
CNRS
Research team(s) :
Computational Molecular Systems Biology
Submission date :
2022-01-24T10:08:17Z
2022-01-24T16:05:27Z
2022-01-24T16:05:27Z
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