(688e) Structure and Phase Behaviors of Confined Fluids in Single-Walled Carbon Nanotubes

Single-walled Carbon Nanotubes (SWCNTs) have become one of the most potential materials in fabrication of nano-fluidic devices since their discovery, due not only to their unusual electrical and mechanical but also structural properties. SWCNTs are rolled up graphite into cylindrical shape providing a hollow interior that can be served as a vessel for filling of fluid molecules, which delimit applications in capillary condensation, gas adsorption and transport phenomena. To understand the behaviors of confined fluids in SWCNTs, one can consider three dominant factors to structurize fluid molecules within cylindrical constraint; interaction forces of carbon atoms-fluid molecules and fluid-fluid molecules, and radius of SWCNTs depending on surface chirality. The preliminary study indicates high sensitivity of those factors on variation of fluid and solid properties as well as the first order phase transition. Many studies have been conducted to investigate the behaviors of confined fluids in SWCNTs, yet the structure and phase behaviors are still little explored in terms of solidification of fluids. We aim to investigate the effects of those factors on confined fluid properties via molecular simulation methodology. Different molecular models such as hard sphere, square-well, and water under different chiral structures of SWCNTs are to be explored to elucidate, in particular, the influencing degree of those factors on the vicinity of the coexisting region of solid and fluid.