Institute of Physics, The Federal University of Rio Grande do Sul, P.O. Box 15051, 91501-970 Porto Alegre, RS, Brazil.
J Chem Phys. 2011 Jun 21;134(23):234704. doi: 10.1063/1.3598476.
We incorporate ion polarizabilities into the Poisson-Boltzmann equation by modifying the effective dielectric constant and the Boltzmann distribution of ions. The extent of the polarizability effects is controlled by two parameters, γ(1) and γ(2); γ(1) determines the polarization effects in a dilute system and γ(2) regulates the dependence of the polarizability effects on the concentration of ions. For a polarizable ion in an aqueous solution γ(1) ≈ 0.01 and the polarizability effects are negligible. The conditions where γ(1) and/or γ(2) are large and the polarizability is relevant involve the low dielectric constant media, high surface charge, and/or large ionic concentrations.
我们通过修改有效介电常数和离子的玻尔兹曼分布将离子极化率纳入到泊松-玻尔兹曼方程中。极化率效应的程度由两个参数γ(1)和γ(2)控制;γ(1)决定了稀溶液中的极化效应,γ(2)则调节了极化率效应对离子浓度的依赖性。对于水溶液中的可极化离子,γ(1)≈0.01,极化率效应可以忽略不计。γ(1)和/或γ(2)较大且极化率相关的条件涉及低介电常数介质、高表面电荷和/或大离子浓度。