Molecular Dynamical Simulation of Water/Ice Phase Transitions within Carbon Nanotubes under Various Pressures

A molecular dynamics simulation is performed for water confined within carbon nanotubes with diameters 11.00 Å and 12.38 Å. Under pressures from 0.1 MPa to 500 MPa the simulations are carried out by cooling from 300 K to 240 K. Water molecules tend to transform from disordered to ordered with different configurations (square, pentagonal, hexagonal and hexagonal plus a chain). It is concluded that denser structures may appear under high pressures. (condensed matter: structure, mechanical and thermal properties)