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dc.contributor.author
Marquez Damian, Jose Ignacio
dc.contributor.author
Malaspina, David Cesar
dc.contributor.author
Granada, Jose Rolando
dc.date.available
2017-06-06T20:20:20Z
dc.date.issued
2013-07
dc.identifier.citation
Marquez Damian, Jose Ignacio; Malaspina, David Cesar; Granada, Jose Rolando; Vibrational spectra of light and heavy water with application to neutron cross section calculations; American Institute Of Physics; Journal Of Chemical Physics; 139; 2; 7-2013; 1-6; 24504
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/17624
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute Of Physics
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Molecular Dynamics
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Neutron Scattering
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Heavy Water
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Light Water
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Ingeniería Nuclear
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Ingeniería Mecánica
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INGENIERÍAS Y TECNOLOGÍAS
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Físico-Química, Ciencia de los Polímeros, Electroquímica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Vibrational spectra of light and heavy water with application to neutron cross section calculations
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2015-10-15T20:00:50Z
dc.journal.volume
139
dc.journal.number
2
dc.journal.pagination
1-6; 24504
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Marquez Damian, Jose Ignacio. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Malaspina, David Cesar. Northwestern University; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Granada, Jose Rolando. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.journal.title
Journal Of Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.4812828
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.4812828
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