Poisson-Boltzmann theory with non-linear ion correlations
Poisson-Boltzmann theory with non-linear ion correlations
复制标题
具有非线性离子相关性的泊松-玻尔兹曼理论
DOI：
10.1088/1361-648x/ab24a9
复制
发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Wang Yanting
中科院分区：
文献类型：
--
作者：
Su Mao;Xu Zhijie;Wang Yanting
泊松-玻尔兹曼 (PB) 理论广泛用于描述离子系统。作为平均场理论，PB理论忽略了离子气氛中的相关效应，并且随着浓度或电荷价态的增加而导致与实验结果的偏差。修改后的 PB 理论包括离子相关效应，同时保持其简单性，这对于离子相关效应可能很重要的许多重要应用至关重要。在本文中，我们提出了一种新模型，利用具有非线性形式自能的格林函数将离子相关性纳入原始PB方程，这与通过场论（FT）方法获得的线性自能方程不同。这两个方程均经过数值求解，并与我们的分子动力学 (MD) 模拟进行比较。通过 FT 方法计算的共离子分布与 MD 模拟存在显着偏差，而我们的反离子和共离子分布结果均由 MD 模拟证明是合理的。
The Poisson–Boltzmann (PB) theory is widely used to depict ionic systems. As a mean-field theory, the PB theory neglects the correlation effect in the ionic atmosphere and leads to deviations from experimental results as the concentration or charge valance increases. A modified PB theory including ion correlation effect while retaining its simplicity is critical for many important applications in which ion correlation effect can be significant. In this paper, we present a new model to incorporate ion correlations into the original PB equation by utilizing the Green's function with a non-linear form of the self-energy, which is different from the linear self-energy equation obtained by the field-theoretic (FT) approach. Both equations are solved numerically and compared with our molecular dynamics (MD) simulation. The co-ion distribution calculated by the FT approach deviates significantly from the MD simulation, while our results for both counter-ion and co-ion distributions are justified by the MD simulation.