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Molecular dynamics simulations for Xe absorbed in zeolites

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Details

Original languageEnglish
Title of host publicationMaterials Research Society Symposium - Proceedings
EditorsEfthimios Kaxiras, John Joannopoulos, Priya Vashishta, Rajiv K. Kalia
PublisherMATERIALS RESEARCH SOCIETY
Pages599-604
Number of pages6
Volume408
DOIs
Publication statusPublished - 1996
Externally publishedYes
Publication typeA4 Article in a conference publication
EventProceedings of the 1996 MRS Fall Symposium - Boston, MA, USA, Finland
Duration: 27 Nov 19951 Dec 1995

Conference

ConferenceProceedings of the 1996 MRS Fall Symposium
CountryFinland
CityBoston, MA, USA
Period27/11/951/12/95

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.