An empirical potential based quasicontinuum theory for structural prediction of water

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.