Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
J Chem Phys. 2009 Nov 14;131(18):184703. doi: 10.1063/1.3258280.
An empirical potential based quasicontinuum theory (EQT) is proposed to predict the structure, concentration, and various potential profiles of water in confined environments. EQT seamlessly unifies the continuum theory given by the Nernst-Planck equation and the atomistic theory governed by interatomic potentials. In particular, the interatomic potentials describing various interactions in water are directly incorporated into the Nernst-Planck theory. We introduce a new empirical potential to compute electrostatic interactions in water. The results from the EQT formalism are compared with molecular dynamics simulations and a good match is observed for channels with widths ranging from 2sigma(ow) to 20sigma(ow), where sigma(ow) is the water-oxygen Lennard-Jones distance parameter. While molecular dynamics can be limited to small length scales, EQT can be used at various length scales to effectively and accurately capture both the interfacial structure and bulk properties of water making it a robust and fast method that can predict properties in widths ranging from the macroscale down to the nanoscale.
提出了一种基于经验势的拟连续体理论（EQT），用于预测受限环境中水中的结构、浓度和各种势能分布。EQT 无缝地统一了由 Nernst-Planck 方程给出的连续体理论和由原子间势控制的原子理论。特别是，描述水中各种相互作用的原子间势直接纳入到 Nernst-Planck 理论中。我们引入了一种新的经验势来计算水中的静电相互作用。EQT 形式理论的结果与分子动力学模拟进行了比较，对于宽度从 2sigma(ow)到 20sigma(ow)的通道，观察到了很好的匹配，其中 sigma(ow)是水-氧 Lennard-Jones 距离参数。虽然分子动力学可以限制在小的长度尺度，但 EQT 可以在各种长度尺度上使用，有效地和准确地捕捉水的界面结构和体性质，使其成为一种稳健和快速的方法，可以预测从宏观尺度到纳米尺度的宽度范围内的性质。
