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First-Order Transition of a Nanoscale Heteropolymer Chain with Lennard-Jones Potential

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Abstract:

The thermodynamic properties of a 30 mer nanoscale heteropolymer chain were calculated with a Lennard-Jones (LJ) potential. A first order liquid to solid phase transition was observed as the final result of our calculations, with a minimum energy state at around −335 (reduced units) and a maximum energy state at around −194 (reduced units).

Keywords: HETEROPOLYMER; LENNARD-JONES; LIQUID; MONTE CARLO SIMULATIONS; PHASE TRANSITION

Document Type: Short Communication

DOI: http://dx.doi.org/10.1166/jctn.2009.1032

Publication date: January 1, 2009

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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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