The Study of Water Molecules Collection and Interaction Within Carbon Nanotubes Using Molecular Dynamic Simulation

Molecular Dynamic Simulation is a simple tool to investigate the molecular properties of the nanoscale systems. One of the most popular systems that is widely considered is Carbon Nano Tubes CNT immersed in water. In this research, NVT & NPT simulations are applied to study water molecule collections within CNT's as well as the effect of pressure on them. Results showed that water molecules can not enter CNT's of less than 6.78 Angestrom diameter. Also the current work confirmed the positive effect of pressure on water molecule's collection within CNTs.