Non-parametric application of Tsallis statistics to systems consisting of M hydrogen molecules

E.A. Drzazga, R. Szczęśniak, I.A. Domagalska, A.P. Durajski and M. Kostrzewa

Physica A: Statistical Mechanics and its Applications, 2019, vol. 518, issue C, 1-12

Abstract: We have determined the entropy, the total energy, and the specific heat of the systems consisting of M≥3 hydrogen molecules. The calculations were conducted in the framework of the nonextensive Tsallis statistics. The relation between M and the entropic index q is given by q=1+1∕M, which results from the fact that the temperature of the nanosystems fluctuates around the temperature of the reservoir (Wilk and Włodarczyk, 2000). The electron energy states of the hydrogen molecule have been determined with the help of the Hubbard Hamiltonian, which models all two-body interactions. The Hubbard Hamiltonian integrals have been calculated by using the variational method, whereas the Wannier function has been associated with 1s Slater-type orbitals. We have included the contributions to the energy of the hydrogen molecule coming from the oscillatory (either harmonic or anharmonic), rotational and translational degrees of freedom. In addition, we have investigated the impact of the external force (F) or the magnetic field (h) on the thermodynamic parameters of the systems. In each case the noticeable deviation from the results of the classical statistical physics can be observed for the systems consisting of MKeywords: Nonextensive Tsallis statistics; Small number of elements; Hydrogen molecule; Ab initio calculations (search for similar items in EconPapers)
Date: 2019
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:518:y:2019:i:c:p:1-12

DOI: 10.1016/j.physa.2018.11.050

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