Comparing the Predictions of the Nonlinear Poisson-Boltzmann Equation and the Ion Size-Modified Poisson-Boltzmann Equation for a Low-Dielectric Charged Spherical Cavity in an Aqueous Salt Solution.
Comparing the Predictions of the Nonlinear Poisson-Boltzmann Equation and the Ion Size-Modified Poisson-Boltzmann Equation for a Low-Dielectric Charged Spherical Cavity in an Aqueous Salt Solution.
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DOI：
10.1021/ct1002785
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发表时间：
2010-12-14
影响因子：
5.5
通讯作者：
Fenley, Marcia O.
中科院分区：
文献类型：
--
作者：
Silalahi, Alexander R. J.;Boschitsch, Alexander H.;Harris, Robert C.;Fenley, Marcia O.
将离子尺寸修正泊松-玻尔兹曼方程（SMPBE）应用于盐水溶液中含中心电荷的低介电球腔的简单模型问题，研究了有限离子尺寸对静电自由能的影响及其对盐浓度变化的敏感性。与非线性泊松-玻尔兹曼方程（NLPBE）相比，由于在溶液中放置离子的额外熵成本，SMPBE可以预测出非常不同的静电自由能。虽然SMPBE的能量预测可以通过将适当大小的斯特恩层或离子排除层拟合到NLPBE计算中来重现，但斯特恩层的大小很难先验估计。当中心电荷足够大时，SMPBE也会产生饱和层。离子竞争对各种积分量的影响，如SMPBE预测的离子总数，在性质上与NLPBE给出的结果和现有实验结果相似。
The ion size-modified Poisson Boltzmann equation (SMPBE) is applied to the simple model problem of a low-dielectric spherical cavity containing a central charge, in an aqueous salt solution to investigate the finite ion size effect upon the electrostatic free energy and its sensitivity to changes in salt concentration. The SMPBE is shown to predict a very different electrostatic free energy than the nonlinear Poisson-Boltzmann equation (NLPBE) due to the additional entropic cost of placing ions in solution. Although the energy predictions of the SMPBE can be reproduced by fitting an appropriatelysized Stern layer, or ion-exclusion layer to the NLPBE calculations, the size of the Stern layer is difficult to estimate a priori. The SMPBE also produces a saturation layer when the central charge becomes sufficiently large. Ion-competition effects on various integrated quantities such the total number of ions predicted by the SMPBE are qualitatively similar to those given by the NLPBE and those found in available experimental results.
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影响因子：
3
作者：
Boschitsch, Alexander H.;Fenley, Marcia O.
通讯作者：
Fenley, Marcia O.
DOI：
10.1051/jp2:1996193
发表时间：
1996-04-01
期刊：
JOURNAL DE PHYSIQUE II
影响因子：
--
作者：
KraljIglic, V;Iglic, A
通讯作者：
Iglic, A
影响因子：
9.9
作者：
Bhuiyan, L. B.;Outhwaite, C. W.
通讯作者：
Outhwaite, C. W.
影响因子：
3.9
作者：
Manciu, M;Ruckenstein, E
通讯作者：
Ruckenstein, E
影响因子：
6.1
作者：
Lipfert, Jan;Chu, Vincent B.;Doniach, Sebastian
通讯作者：
Doniach, Sebastian