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Residual entropy of ice nanotubes and ice layers

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  • Kirov, Mikhail V.
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    Abstract

    A relatively simple algorithm is presented for the complete enumeration of all H-bond networks in finite fragments of ice nanotubes and ice layers with periodic boundary conditions. This algorithm is based on the well-known transfer matrix method and it includes a convenient procedure for calculation of the elements of transfer matrices themselves. To facilitate this, it is necessary to specify only very small local matrices of sizes 2×2 or 4×4. We present exhaustive statistics of H-bonds arrangements for finite-size zigzag- and armchair-like ice nanotubes, for the fragments of hexagonal monolayer and bilayer and also for ice nanotubes consisting of stacked n-membered rings. Using the new algorithm, we have also calculated the specific residual entropy for the infinite two-dimensional lattices. The agreement with the well-known solution for a square ice model demonstrates the reliability of the obtained results.

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    File URL: http://www.sciencedirect.com/science/article/pii/S0378437112009557
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    Bibliographic Info

    Article provided by Elsevier in its journal Physica A: Statistical Mechanics and its Applications.

    Volume (Year): 392 (2013)
    Issue (Month): 4 ()
    Pages: 680-688

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    Handle: RePEc:eee:phsmap:v:392:y:2013:i:4:p:680-688

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    Web page: http://www.journals.elsevier.com/physica-a-statistical-mechpplications/

    Related research

    Keywords: Residual entropy; Transfer-matrix method; Nanotubes; Ice layer;

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