论文标题
带有库仑和硬球相关性的修改后的Poisson-Nernst-Nernst-Planck模型
Modified Poisson-Nernst-Planck model with Coulomb and hard-sphere correlations
论文作者
论文摘要
我们开发了一个修改的泊松尼尔斯特·普朗克模型，其中包括其自由能功能中的远距离库仑和短距离硬球相关性，以便该模型可以准确地描述复杂环境中的离子运输，并在纳米级限制下。库仑相关性包括介电偏振，通过求解广义的debye-hückel方程来处理，该方程是绿色的函数方程，具有由自我绿色函数描述的测试离子的相关能量。硬球相关性是通过修改的基本量度理论建模的。除了平均场理论之外的问题，例如具有可变介质介质，多价离子和强表面电荷密度的问题。我们通过Wentzel-Kramers-brillouin近似求解广义的Debye-Hückel方程，并研究两个平行介电表面之间的电解质。与其他修改模型相比，新模型与基于粒子的模拟并捕获接口附近离子结构的物理特性更为准确。
We develop a modified Poisson-Nernst-Planck model which includes both the long-range Coulomb and short-range hard-sphere correlations in its free energy functional such that the model can accurately describe the ion transport in complex environment and under a nanoscale confinement. The Coulomb correlation including the dielectric polarization is treated by solving a generalized Debye-Hückel equation which is a Green's function equation with the correlation energy of a test ion described by the self Green's function. The hard-sphere correlation is modeled through the modified fundamental measure theory. The resulting model is available for problems beyond the mean-field theory such as problems with variable dielectric media, multivalent ions, and strong surface charge density. We solve the generalized Debye-Hückel equation by the Wentzel-Kramers-Brillouin approximation, and study the electrolytes between two parallel dielectric surfaces. In comparison to other modified models, the new model is shown more accurate in agreement with particle-based simulations and capturing the physical properties of ionic structures near interfaces.
