Structure of water confined inside carbon nanotubes and water models

Abstract

We study the effect of different water models on molecular dynamics simulations of the water structures inside carbon nanotubes, employing not only the commonly used three- and four-site water models, but also the five-site model. The water structures induced by the spontaneous filling of the uncapped carbon nanotubes with the reservoir water are focused on to demonstrate the effect. It is found that for the carbon nanotubes with diameter about 1nm, there is significant anomalous behavior of water that differs from model to model. The dependence is discussed in terms of model accuracy.