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Title: Vibrational spectra of light and heavy water with application to neutron cross section calculations

The design of nuclear reactors and neutron moderators require a good representation of the interaction of low energy (E < 1 eV) neutrons with hydrogen and deuterium containing materials. These models are based on the dynamics of the material, represented by its vibrational spectrum. In this paper, we show calculations of the frequency spectrum for light and heavy water at room temperature using two flexible point charge potentials: SPC-MPG and TIP4P/2005f. The results are compared with experimental measurements, with emphasis on inelastic neutron scattering data. Finally, the resulting spectra are applied to calculation of neutron scattering cross sections for these materials, which were found to be a significant improvement over library data.
Authors:
;  [1] ;  [2]
  1. Neutron Physics Department and Instituto Balseiro, Centro Atomico Bariloche, CNEA (Argentina)
  2. Department of Biomedical Engineering and Chemistry of Life Processes Institute, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208 (United States)
Publication Date:
OSTI Identifier:
22121648
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 2; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 22 GENERAL STUDIES OF NUCLEAR REACTORS; CROSS SECTIONS; DEUTERIUM; FISSION; HEAVY WATER; HYDROGEN; INELASTIC SCATTERING; INTERACTIONS; MODERATORS; NEUTRON DIFFRACTION; NEUTRONS; POINT CHARGE; SPECTRA; TEMPERATURE RANGE 0273-0400 K; WATER COOLED REACTORS; WATER MODERATED REACTORS