Rigid unit modes dynamics in the molecular sieve material AlPO4-5

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dc.contributor.authorCortie, DLen_AU
dc.contributor.authorMcBride, BRen_AU
dc.contributor.authorMole, RAen_AU
dc.contributor.authorWithers, RLen_AU
dc.contributor.authorYu, DHen_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.contributor.authorLiu, Yen_AU
dc.date.accessioned2021-10-26T22:45:04Zen_AU
dc.date.available2021-10-26T22:45:04Zen_AU
dc.date.issued2016-11-29en_AU
dc.date.statistics2021-10-12en_AU
dc.description.abstractThe web-like ring structure composed of corner-sharing tetrahedra in AlPO4-5 has received considerable attention over the years because its unusual topology enables entrapment and diffusion of guest molecules within the extended micropores1. Recent work on this molecular sieve reported clear evidence for strong sub-picosecond tetrahedral dynamics attributed to rigid-unit modes (RUMS). In order to preserve the bond-lengths during these motions, some chemical species undergo restricted rotational diffusion within relatively large volumes around their average lattice positions. These motions drive fluctuations in the effective pore-window sizes, potentially acting to filter absorption and diffusion of guest species. Here we report a quasi-elastic neutron scattering investigation of the dynamics over the temperature range 1.5 – 300 K using the PELICAN instrument. This is compared with ab initio molecular dynamics to gain a clear microscopic picture of the timescales of the entangled motions within the tetrahedra network.en_AU
dc.identifier.citationCortie, D. L., McBride, B. R., Mole, R. A., Withers, R., Yu, D., McIntyre, G., & Liu, Y. (2016). Rigid unit modes dynamics in the molecular sieve material AlPO4-5. Paper presented at 13th AINSE-ANBUG Neutron Scattering Symposium, Sydney, NSW, Australia, 29-30 November 2016.en_AU
dc.identifier.conferenceenddate30 November 2016en_AU
dc.identifier.conferencename13th AINSE-ANBUG Neutron Scattering Symposiumen_AU
dc.identifier.conferenceplaceSydney, NSW, Australiaen_AU
dc.identifier.conferencestartdate29 November 2016en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12110en_AU
dc.language.isoenen_AU
dc.publisherAustralian Institute of Nuclear Science and Engineeringen_AU
dc.subjectTopologyen_AU
dc.subjectMoleculesen_AU
dc.subjectBond lengthsen_AU
dc.subjectDiffusionen_AU
dc.subjectAbsorptionen_AU
dc.subjectMicrostructureen_AU
dc.titleRigid unit modes dynamics in the molecular sieve material AlPO4-5en_AU
dc.typeConference Abstracten_AU
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