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arXiv · 2311.10167

PB-steric equations: A general model of Poisson-Boltzmann equations

Jhih-Hong Lyu·Tai-Chia Lin
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Abstract

When ions are crowded, the effect of steric repulsion between ions (which can produce oscillations in charge density profiles) becomes significant and the conventional Poisson-Boltzmann (PB) equation should be modified. Several modified PB equations were developed but the associated total ionic charge density has no oscillation. This motivates us to derive a general model of PB equations called the PB-steric equations with a parameter $\Lambda$, which not only include the conventional and modified PB equations but also have oscillatory total ionic charge density under different assumptions of steric effects and chemical potentials. As $\Lambda=0$, the PB-steric equation becomes the conventional PB equation, but as $\Lambda>0$, the concentrations of ions and solvent molecules are determined by the Lambert type functions. To approach the modified PB equations, we study the asymptotic limit of PB-steric equations with the Robin boundary condition as $\Lambda$ goes to infinity. Our theoretical results show that the PB-steric equations (for $0\leq\Lambda\leq\infty$) may include the conventional and modified PB equations. On the other hand, we use the PB-steric equations to find oscillatory total ionic charge density which cannot be obtained in the conventional and modified PB equations.

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Jhih-Hong Lyu, Tai-Chia Lin. 2023-11-16. PB-steric equations: A general model of Poisson-Boltzmann equations. https://doi.org/10.1137/22m1516270

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