A local approximation of fundamental measure theory incorporated into three dimensional Poisson-Nernst-Planck equations to account for hard sphere repulsion among ions
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Publication:288209
DOI10.1007/S10955-016-1470-7zbMATH Open1345.35113arXiv1508.06427OpenAlexW3100637702MaRDI QIDQ288209FDOQ288209
Authors: Yu Qiao, Xuejiao Liu, Minxin Chen, Benzhuo Lu 
Publication date: 25 May 2016
Published in: Journal of Statistical Physics (Search for Journal in Brave)
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.
Full work available at URL: https://arxiv.org/abs/1508.06427
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Cited In (16)
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- Mathematical studies of Poisson-Nernst-Planck model for membrane channels: finite ion size effects without electroneutrality boundary conditions
- Positivity preserving finite difference methods for Poisson-Nernst-Planck equations with steric interactions: application to slit-shaped nanopore conductance
- An inverse averaging finite element method for solving the size-modified Poisson-Nernst-Planck equations in ion channel simulations
- An Effective Finite Element Iterative Solver for a Poisson--Nernst--Planck Ion Channel Model with Periodic Boundary Conditions
- Ion transport in dipolar medium. I: A local dielectric Poisson-Nernst-Planck/Poisson-Boltzmann model
- Net flow of charge-asymmetric electrolytes through uncharged channels and over uncharged spheres due to direct-current electroosmosis
- Permanent Charge Effects on Ionic Flow: A Numerical Study of Flux Ratios and Their Bifurcation
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- Dynamics of ionic flows via Poisson-Nernst-Planck systems with local hard-sphere potentials: competition between cations
- A flux ratio and a universal property of permanent charges effects on fluxes
- Computational Study on Hysteresis of Ion Channels: Multiple Solutions to Steady-State Poisson-Nernst-Planck Equations
- An efficient finite element iterative method for solving a nonuniform size modified Poisson-Boltzmann ion channel model
- A finite element iterative solver for a PNP ion channel model with Neumann boundary condition and membrane surface charge
- Structure-preserving and efficient numerical methods for ion transport
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