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A proton T1-nuclear magnetic resonance dispersion study of water motion in snowflakes and hexagonal ice
Umeå University, Faculty of Science and Technology, Department of Chemistry.
2019 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 117, no 7-8, p. 960-967Article in journal (Refereed) Published
Abstract [en]

Snowflakes and ordinary hexagonal ice were studied measuring water proton spin–lattice relaxation rate R1(ωI)-nuclear magnetic resonance dispersion (NMRD) profiles at proton Larmor frequencies ranging from 1 to 30 MHz and at different temperatures ranging from −2◦C to −10◦C. The spin–spin relaxation rate 1/ 1/T2(ωI) was determined at a single Larmor frequency of 16.3 MHz. The high-field wing of the proton R1(ωI)-NMRD profile was characterised by two parameters: a correlation time τc which described the dipole–dipole spectral density, and the relaxation rate at low fields R max real (0) which was determined from T 2 . The correlation time τc depended on the dynamic model used. A rotation diffusion model yield approximatively 3μs at −3◦C to about 5μs at 10◦C, whereas for a more realistic six-site discrete exchange model, the correlation times decreased slightly to about 80% for the same temperature interval. Proton dipole–dipole interactions were divided into intramolecular and intermolecular contributions where the intermolecular contribution was about 0.4–0.8 × the intramolecular contribution. It was not possible to discriminate between the dynamic models or to detect ice/water interface effects by comparing the NMRD data from snowflakes with ordinary hexagonal ice data.

Place, publisher, year, edition, pages
Taylor & Francis, 2019. Vol. 117, no 7-8, p. 960-967
Keywords [en]
Six-site exchange model, water dynamics in hexagonal ice, water proton spin–lattice relaxation dispersion
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:umu:diva-154547DOI: 10.1080/00268976.2018.1541197Scopus ID: 2-s2.0-85056004434OAI: oai:DiVA.org:umu-154547DiVA, id: diva2:1272517
Available from: 2018-12-19 Created: 2018-12-19 Last updated: 2019-05-28Bibliographically approved

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Westlund, Per-Olof

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Citation style
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