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Study of Solid–Liquid Phase Changes of Lennard-Jones Nanoclusters by NPT Monte Carlo Simulations

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Abstract:

NPT Monte Carlo classical computer simulations were performed to study the structure and thermal equilibrium properties of Lennard-Jones clusters. Three sizes were considered in the study, with 38, 42, and 50 atoms, temperatures from 0.1 to 0.5 and pressures from 0 to 20 (in reduced units). For the three clusters we observe a discontinuity in the slope of the isotherms that corresponds to a rearrangement of the atoms in shells inside the cluster. For the cluster of 50 atoms we found a peak in the specific heat at a temperature T = 0.26 and pressure P = 1. This finding is consistent with the predictions of other authors. According to the characteristics of the radial distribution function, this peak is related to a liquid–solid phase change.

Keywords: CLUSTERS; LENNARD-JONES; PHASE-TRANSITIONS

Document Type: Research Article

DOI: https://doi.org/10.1166/jctn.2007.2338

Publication date: 2007-05-01

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  • 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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