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Molecular Dynamics Simulations for Xe Absorbed in Zeolites

  • J. -H. Kantola (a1), J. Vaara (a1), T. T. Rantala (a1) and J. Jokisaari (a1)

Abstract

We have carried out molecular dynamics simulations for Xe atoms absorbed in two different zeolites, NaA and AlPO-11. The main emphasis is in the distribution of Xe in the zeolites, Xe-Xen, interactions in NaA, and structural data on Xe-zeolite cage interactions. We report single-particle and pair correlation data, along with diffusion constants of Xe at 300 K. NMR chemical shifts of Xe were estimated using ab initio parametrization.

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Molecular Dynamics Simulations for Xe Absorbed in Zeolites

  • J. -H. Kantola (a1), J. Vaara (a1), T. T. Rantala (a1) and J. Jokisaari (a1)

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