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Residual entropy of ice nanotubes and ice layers

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  • Kirov, Mikhail V.

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.

Suggested Citation

  • Kirov, Mikhail V., 2013. "Residual entropy of ice nanotubes and ice layers," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 392(4), pages 680-688.
    • Handle: RePEc:eee:phsmap:v:392:y:2013:i:4:p:680-688
    DOI: 10.1016/j.physa.2012.10.041
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