论文标题
水中的静电相互作用：非局部静电方法
Electrostatic interactions in water: nonlocal electrostatic approach
论文作者
论文摘要
我们能否避免分子动力学模拟来估计由水中的纳米距离隔开的带电物体之间的静电相互作用？为了回答这个问题，我们基于极化功能开发了水的介电特性的连续模型。对水的静电能进行了现象学Landau-Ginzburg Hamiltonian的参数化，以捕获纳米尺度上流体中的偶极相关性。我们表明，在此框架中，可以在分析上进行简单对象（例如点电荷）的有效相互作用。特别是，可以将溶剂电荷和表面之间的相互作用能的推导降低到静电电位的线性方程系统并进行分析溶液。因此，这种方法可以在几个计算行中访问需要长时间且昂贵的模拟的数据。
Can we avoid molecular dynamics simulations to estimate the electrostatic interaction between charged objects separated by a nanometric distance in water? To answer this question, we develop a continuous model for the dielectric properties of water based on a functional of the polarization. A phenomenological Landau-Ginzburg Hamiltonian for the electrostatic energy of water is parameterized to capture the dipolar correlations in the fluid at the nanometric scale. We show that in this framework, the effective interactions of simple objects such as point charges are analytically tractable. In particular, the derivation of the interaction energy between a solvated charge and a surface can be reduced to a system of linear equations of electrostatic potentials and analytically solved. This approach could thus give access in few calculation lines to data that necessitate long and costly simulations.
