A local approximation of fundamental measure theory incorporated into three dimensional Poisson-Nernst-Planck equations to account for hard sphere repulsion among ions
From MaRDI portal
(Redirected from Publication:288209)
Abstract: The hard sphere repulsion among ions can be considered in the Poisson-Nernst-Planck (PNP) equations by combining the fundamental measure theory (FMT). To reduce the nonlocal computational complexity in 3D simulation of biological systems, a local approximation of FMT is derived, which forms a local hard sphere PNP (LHSPNP) model. It is interestingly found that the essential part of free energy term of the previous size modified model has a very similar form to one term of the LHS model, but LHSPNP has more additional terms accounting for size effects. Equation of state for one component homogeneous fluid is studied for the local hard sphere approximation of FMT and is proved to be exact for the first two virial coefficients, while the previous size modified model only presents the first virial coefficient accurately. To investigate the effects of LHS model and the competitions among different counterion species, numerical experiments are performed for the traditional PNP model, the LHSPNP model, the previous size modified PNP (SMPNP) model and the Monte Carlo simulation. It's observed that in steady state the LHSPNP results are quite different from the PNP results, but are close to the SMPNP results under a wide range of boundary conditions. Besides, in both LHSPNP and SMPNP models the stratification of one counterion species can be observed under certain bulk concentrations.
Recommendations
- A mathematical model for the hard sphere repulsion in ionic solutions
- Modified Poisson-Nernst-Planck model with Coulomb and hard-sphere correlations
- A modified Poisson-Nernst-Planck model with excluded volume effect: theory and numerical implementation
- Poisson-Nernst-Planck systems for ion flow with density functional theory for hard-sphere potential: I-V relations and critical potentials. II: Numerics
- Poisson-Fermi formulation of nonlocal electrostatics in electrolyte solutions
Cites work
- scientific article; zbMATH DE number 5669486 (Why is no real title available?)
- scientific article; zbMATH DE number 50133 (Why is no real title available?)
- A mathematical model for the hard sphere repulsion in ionic solutions
- A new efficient method for density functional theory calculations of inhomogeneous fluids.
- A parallel algorithm for adaptive local refinement of tetrahedral meshes using bisection
- Absorbing phase transition in a conserved lattice gas with random neighbour particle hopping
- Asymptotic Expansions of I-V Relations via a Poisson–Nernst–Planck System
- Free energy of a nonuniform system. I: Interfacial free energy
- Ionic size effects: generalized Boltzmann distributions, counterion stratification and modified Debye length
- Numerical methods for the Poisson-Fermi equation in electrolytes
- Numerical solution of 3D Poisson-Nernst-Planck equations coupled with classical density functional theory for modeling ion and electron transport in a confined environment
- Parallel adaptive finite element algorithms for solving the coupled electro-diffusion equations
- Poisson-Nernst-Planck systems for ion flow with a local hard-sphere potential for ion size effects
- Poisson-Nernst-Planck systems for ion flow with density functional theory for hard-sphere potential: I-V relations and critical potentials. I: Analysis
- Poisson-Nernst-Planck systems for ion flow with density functional theory for hard-sphere potential: I-V relations and critical potentials. II: Numerics
- TetGen, a Delaunay-based quality tetrahedral mesh generator
- Two- and three-dimensional nonlocal density functional theory for inhomogeneous fluids. I: Algorithms and parallelization
Cited in
Lua error in Module:BacklinksList at line 33: bad argument #1 to 'getSitelink' (string expected, got nil).
This page was built for publication: A local approximation of fundamental measure theory incorporated into three dimensional Poisson-Nernst-Planck equations to account for hard sphere repulsion among ions
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q288209)
