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Volumetric Dependence of Interatomic Distance in Dense Nanosystems: A Theoretical and Molecular Dynamics Study

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Abstract:

Theoretical and molecular dynamics simulations of small dense argon systems suggest functional forms for the dependence of internal energy and internal pressure on volume that are quite different from those in macroscopic systems. The results strongly suggest that the proportionality between volume of a system and the mean nearest-neighbor distance between its particles breaks down in nanosystems. The qualitative behaviors of the internal energy and internal pressure, however, are independent of the system size and are the same in both large and small systems.

Keywords: INTERNAL ENERGY; INTERNAL PRESSURE; NANOSYSTEMS; NEAREST-NEIGHBOR DISTANCE; VOLUME DEPENDENCE

Document Type: Research Article

DOI: https://doi.org/10.1166/jctn.2008.030

Publication date: 2008-04-01

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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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