Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions.
Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions.
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DOI：
10.1063/1.4997420
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发表时间：
2017-11
期刊：
影响因子：
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通讯作者：
Alexandre P Dos Santos;M. Girotto;Y. Levin
中科院分区：
文献类型：
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作者：
Alexandre P Dos Santos;M. Girotto;Y. Levin
提出了一种模拟受平面可极化表面约束的库仑系统的有效方法。该方法基于周期格林函数求解泊松方程。结果表明，表面极化产生的静电能可以与离子间直接库仑相互作用产生的能量解耦。这允许我们将有效的Ewald求和方法或任何其他快速求和复制品的方法与使用格林函数技术计算的偏振贡献相结合。应用该方法计算了带电介质和金属表面之间的离子密度分布。
We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of the Poisson equation using periodic Green functions. It is shown that the electrostatic energy arising from the surface polarization can be decoupled from the energy due to the direct Coulomb interaction between the ions. This allows us to combine an efficient Ewald summation method, or any other fast method for summing over the replicas, with the polarization contribution calculated using Green function techniques. We apply the method to calculate density profiles of ions confined between the charged dielectric and metal surfaces.