2007/02/23 by Junichiro Shiomi, Shiomi, Junichiro, Tatsuto Kimura +3
Engineering · Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Nanopore and Nanochannel Transport Studies #Spectroscopy and Quantum Chemical Studies #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/0702541
8 pages, 5 figures, Submitted to JPC-B
arxiv created 2007/02/23 · openalex publication_date 2007/02/23 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The first order phase transition of a water cluster confined in a dynamic single-walled carbon nanotube is investigated using a classical molecular dynamics (MD) method. The formation of ice-nanotube is monitored through the structure factor and potential energies. The transition temperature and its diameter dependence obtained by the simulations agree well with those of previously reported experiments. The transition temperature of the ice-nanotube was shown to take a maximum value of around room temperature with the number of the ring members n=5. Potential energy contribution to the phase change is generally dominated by that of the intrinsic water-water interaction, while that of water-carbon interaction plays a significant role on determining the dependence of transition temperature on the nanotube diameter.