Molecular Dynamics Studies on Structure and Phase Transitions of Nanoconfined Water

Abstract

The goal of this dissertation was to understand the structure and dynamics of quasi–1D and quasi–2D water confined in low dimensional carbon materials by the use of molecular dynamics simulation methods combined with enhanced sampling strategies. For this goal, a first step was to derive simple but reliable LJ potential models for the interaction between water and carbon sheets of different curvature. These effective models then can be used to carry out a series of MD investigations on water confined inside CNTs and graphene capillaries, comprising the variation of the water model.