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Molecular dynamics simulations for Xe absorbed in zeolites

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Molecular dynamics simulations for Xe absorbed in zeolites. / Kantola, J. H.; Vaara, J.; Rantala, T. T.; Jokisaari, J.

Materials Research Society Symposium - Proceedings. ed. / Efthimios Kaxiras; John Joannopoulos; Priya Vashishta; Rajiv K. Kalia. Vol. 408 MATERIALS RESEARCH SOCIETY, 1996. p. 599-604.

Research output: Chapter in Book/Report/Conference proceedingConference contributionScientificpeer-review

Harvard

Kantola, JH, Vaara, J, Rantala, TT & Jokisaari, J 1996, Molecular dynamics simulations for Xe absorbed in zeolites. in E Kaxiras, J Joannopoulos, P Vashishta & RK Kalia (eds), Materials Research Society Symposium - Proceedings. vol. 408, MATERIALS RESEARCH SOCIETY, pp. 599-604, Proceedings of the 1996 MRS Fall Symposium, Boston, MA, USA, Finland, 27/11/95. https://doi.org/10.1557/PROC-408-599

APA

Kantola, J. H., Vaara, J., Rantala, T. T., & Jokisaari, J. (1996). Molecular dynamics simulations for Xe absorbed in zeolites. In E. Kaxiras, J. Joannopoulos, P. Vashishta, & R. K. Kalia (Eds.), Materials Research Society Symposium - Proceedings (Vol. 408, pp. 599-604). MATERIALS RESEARCH SOCIETY. https://doi.org/10.1557/PROC-408-599

Vancouver

Kantola JH, Vaara J, Rantala TT, Jokisaari J. Molecular dynamics simulations for Xe absorbed in zeolites. In Kaxiras E, Joannopoulos J, Vashishta P, Kalia RK, editors, Materials Research Society Symposium - Proceedings. Vol. 408. MATERIALS RESEARCH SOCIETY. 1996. p. 599-604 https://doi.org/10.1557/PROC-408-599

Author

Kantola, J. H. ; Vaara, J. ; Rantala, T. T. ; Jokisaari, J. / Molecular dynamics simulations for Xe absorbed in zeolites. Materials Research Society Symposium - Proceedings. editor / Efthimios Kaxiras ; John Joannopoulos ; Priya Vashishta ; Rajiv K. Kalia. Vol. 408 MATERIALS RESEARCH SOCIETY, 1996. pp. 599-604

Bibtex - Download

@inproceedings{186ed0511177484f9eec0b647afdadd3,
title = "Molecular dynamics simulations for Xe absorbed in zeolites",
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.",
author = "Kantola, {J. H.} and J. Vaara and Rantala, {T. T.} and J. Jokisaari",
year = "1996",
doi = "10.1557/PROC-408-599",
language = "English",
volume = "408",
pages = "599--604",
editor = "Efthimios Kaxiras and John Joannopoulos and Priya Vashishta and Kalia, {Rajiv K.}",
booktitle = "Materials Research Society Symposium - Proceedings",
publisher = "MATERIALS RESEARCH SOCIETY",

}

RIS (suitable for import to EndNote) - Download

TY - GEN

T1 - Molecular dynamics simulations for Xe absorbed in zeolites

AU - Kantola, J. H.

AU - Vaara, J.

AU - Rantala, T. T.

AU - Jokisaari, J.

PY - 1996

Y1 - 1996

N2 - 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.

AB - 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.

U2 - 10.1557/PROC-408-599

DO - 10.1557/PROC-408-599

M3 - Conference contribution

VL - 408

SP - 599

EP - 604

BT - Materials Research Society Symposium - Proceedings

A2 - Kaxiras, Efthimios

A2 - Joannopoulos, John

A2 - Vashishta, Priya

A2 - Kalia, Rajiv K.

PB - MATERIALS RESEARCH SOCIETY

ER -