C60 Nanosphere Randomly Rolling Around the Carbon Nanotube Under Temperature Effect
This system has C60 nanosphere rolling around and outside of the nanotube in an almost random helicoidal forms like a molecular motor. The system consists of a rigid and static opened nanotube and the external C60 probe that it allows to relax randomly between them. The simulation was made by classic molecular dynamics with standard parameterization. We calculated thermodynamic properties as molar specific heat and variation of entropy change with the temperature. This system has 320 carbon atoms with up to almost 9 ns of simulation. These results can be useful for the constructions of new molecular machines under temperature effect.
Keywords: MOLECULAR DYNAMICS; MOLECULAR MOTOR; TEMPERATURE
Document Type: Research Article
Publication date: 01 March 2009
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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