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Physical model of neutron scattering by clathrate hydrate and C60hosting paramagnetic oxygen molecules.
Xu 许树琪, S; DiJulio, D D; Marquez Damian, J I; Kittelmann, T; Bernasconi, M; Campi, D; Abou El Kheir, O; Laporte, S I; Rataj, B; Czamler, V; Zimmer, O; Gorini, G; Santoro, V; Muhrer, G.
Afiliación
  • Xu 许树琪 S; European Spallation Source ERIC, Box 176, Lund SE-221 00, Sweden.
  • DiJulio DD; European Spallation Source ERIC, Box 176, Lund SE-221 00, Sweden.
  • Marquez Damian JI; European Spallation Source ERIC, Box 176, Lund SE-221 00, Sweden.
  • Kittelmann T; European Spallation Source ERIC, Box 176, Lund SE-221 00, Sweden.
  • Bernasconi M; Department of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, Milano 20125, Italy.
  • Campi D; Department of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, Milano 20125, Italy.
  • Abou El Kheir O; Department of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, Milano 20125, Italy.
  • Laporte SI; Department of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, Milano 20125, Italy.
  • Rataj B; European Spallation Source ERIC, Box 176, Lund SE-221 00, Sweden.
  • Czamler V; Institut Laue-Langevin ILL, 71 avenue des Martyrs CS 20156 Grenoble 38042, France.
  • Zimmer O; Institut Laue-Langevin ILL, 71 avenue des Martyrs CS 20156 Grenoble 38042, France.
  • Gorini G; Department of Physics, University of Milano-Bicocca, Piazza della Scienza 3, Milano 20126, Italy.
  • Santoro V; European Spallation Source ERIC, Box 176, Lund SE-221 00, Sweden.
  • Muhrer G; European Spallation Source ERIC, Box 176, Lund SE-221 00, Sweden.
J Phys Condens Matter ; 36(38)2024 Jun 26.
Article en En | MEDLINE | ID: mdl-38885691
ABSTRACT
This paper describes the physical modelling of neutron scattering in two polycrystalline inclusion compounds, fully deuterated clathrate hydrate andC60, each with paramagnetic oxygen as guest molecules. For studying the suitability of these materials for neutron moderation to very low energies, the model includes, in addition to the magnetic neutron scattering by the oxygen, the nuclear scattering by all constituents. The theoretical total cross sections are calculated based on the phonon density of states obtained by density functional theory and molecular dynamics simulations. At low temperatures, the developed scattering kernels are in good agreement with experimental neutron scattering data reported in the literature. At 20 K and above, a Lorentzian distribution for the zero-field splitting of the magnetic substates of the spin triplet of the oxygen molecules helps to reproduce magnetic peaks observed in inelastic neutron scattering experiments better than the original theory based on a single-valued splitting constant. Neutron spectra obtained by Monte Carlo simulations in infinite media are presented, highlighting the potential use ofO2-containing fully deuterated clathrate hydrate as a neutron moderator for the production of very cold neutrons.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Condens Matter Asunto de la revista: BIOFISICA Año: 2024 Tipo del documento: Article País de afiliación: Suecia Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Condens Matter Asunto de la revista: BIOFISICA Año: 2024 Tipo del documento: Article País de afiliación: Suecia Pais de publicación: Reino Unido