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Computer Simulation of Collision-Induced Absorption Spectra of Confined Argon-Xenon Mixture

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Nanophysics, Nanomaterials, Interface Studies, and Applications (NANO 2016)

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Abstract

The collision-induced absorption spectra of interacting argon and xenon atoms placed between graphite slabs have been calculated using molecular dynamics (MD) simulations. The coupled cluster (CC) quantum mechanical method has been used to obtain the parameters of continuous phenomenological model of collision-induced dipole moments. The collision-induced dipole moment correlation functions of Ar-Xe at three temperatures have been calculated. The two-, three-, and four-body contributions to the correlation function have been also calculated and analyzed. The dynamics of argon and xenon atoms between graphite slabs have been investigated by the mean square displacement functions and z-profile functions. We have found that collision-induced absorption spectra reflect the mobility of noble gas atoms in binary mixture between graphite slabs.

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Acknowledgment

This research was supported in part by PL-Grid Infrastructure (grant IDs: molinter2015 and fulinter2016).

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Authors and Affiliations

  1. Department of Computer Science, The University of Dabrowa Górnicza, ul. Cieplaka 1c, Dabrowa Górnicza, Poland

    A. Dawid

  2. Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007, Katowice, Poland

    Z. Gburski

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  1. A. Dawid
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Correspondence to Z. Gburski .

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Editors and Affiliations

  1. National Academy of Sciences of Ukraine, Institute of Physics, Kiev, Ukraine

    Olena Fesenko

  2. National Academy of Sciences of Ukraine, Institute of Physics, Kiev, Ukraine

    Leonid Yatsenko

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Dawid, A., Gburski, Z. (2017). Computer Simulation of Collision-Induced Absorption Spectra of Confined Argon-Xenon Mixture. In: Fesenko, O., Yatsenko, L. (eds) Nanophysics, Nanomaterials, Interface Studies, and Applications . NANO 2016. Springer Proceedings in Physics, vol 195. Springer, Cham. https://doi.org/10.1007/978-3-319-56422-7_17

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