Water–carbon interactions III: The influence of surface and fluid impurities
Abstract
Molecular dynamics simulations are performed to study the influence of surface and fluid impurities on water–carbon interactions. In order to quantify these interactions we consider the canonical problem of wetting of a doped flat graphitic surface by a water system with impurities. As model fluid impurities we consider aqueous solutions of potassium–chloride with molar concentrations up to 1.8 M. Quantum chemistry calculations are performed to derive pair potentials for the ion–