Simulations of water transport through carbon nanotubes: how different water models influence the conduction rate.

Abstract

The conduction rate of water through (8,8) and (9,9) carbon nanotubes at 300 K and a pressure difference of 220 MPa is investigated using molecular dynamics simulations. The TIP3P, SPC/E, and TIP4P/2005 water models are considered. The pressure-driven flow rate is found to be strongly model dependent for both nanotubes. The fastest model (TIP3P) has a flow rate that is approximately five times faster than the slowest (TIP4P/2005). It is shown that the flow rate is significantly influenced by the structure taken on by the water molecules confined in the nanotube channels. The slower models, TIP4P/2005 and SPC/E, tend to favor stacked ring arrangements, with the molecules of a ring moving together through the nanotube, in what we term a "cluster-by-cluster" conduction mode. Confined TIP3P water has a much weaker tendency to form ring structures, and those that do form are fragile and break apart under flow conditions. This creates a much faster "diffusive" conduction mode where the water molecules mainly move through the tube as individual particles, rather than as components of a larger cluster. Our results demonstrate that water models developed to describe the properties of bulk water can behave very differently in confined situations.