Molecular simulation of confined fluids in carbon nanotubes

• Main Author: Lu, Ting Ting.
• Other Authors: Kwak Sang Kyu
• Format: Final Year Project
• Language: English
• Published: 2009
• Subjects: DRNTU::Engineering::Nanotechnology
• Online Access: http://hdl.handle.net/10356/16461
• Institution: Nanyang Technological University

The unique properties of carbon nanotubes (CNTs) have given rise to many potential and important applications while many of which involve confined fluids in equilibrium. Thus we employ molecular simulation methodology to study especially the phase behaviors of confined fluids of CNTs. Given the large possible range of indices (n,m) available, metallic CNTs, whose n-m is divisible by 3, are particularly our main area of focus. Interactions of fluid-CNT and carbon-carbon are simulated using well-known model potentials, such as Lennard-Jones and Brenner. Properties of equation of state, which includes confined fluid, solid, and the first-order phase transition, are to be obtained as well as density distributions for probing any involvement of structural changes.