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

Autores
Marquez Damian, Jose Ignacio; Malaspina, David Cesar; Granada, Jose Rolando
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
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
Fil: Malaspina, David Cesar. Northwestern University; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
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
Materia
Molecular dynamics
Neutron scattering
Heavy water
Light water
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/17624
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Vibrational spectra of light and heavy water with application to neutron cross section calculationsMarquez Damian, Jose IgnacioMalaspina, David CesarGranada, Jose RolandoMolecular dynamicsNeutron scatteringHeavy waterLight waterhttps://purl.org/becyt/ford/2.3https://purl.org/becyt/ford/2https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The 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.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; ArgentinaFil: Malaspina, David Cesar. Northwestern University; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: 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; ArgentinaAmerican Institute Of Physics2013-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/17624Marquez 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; 245040021-9606enginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4812828info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.4812828info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:35:56Zoai:ri.conicet.gov.ar:11336/17624instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:35:57.116CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Vibrational spectra of light and heavy water with application to neutron cross section calculations
title Vibrational spectra of light and heavy water with application to neutron cross section calculations
spellingShingle Vibrational spectra of light and heavy water with application to neutron cross section calculations
Marquez Damian, Jose Ignacio
Molecular dynamics
Neutron scattering
Heavy water
Light water
title_short Vibrational spectra of light and heavy water with application to neutron cross section calculations
title_full Vibrational spectra of light and heavy water with application to neutron cross section calculations
title_fullStr Vibrational spectra of light and heavy water with application to neutron cross section calculations
title_full_unstemmed Vibrational spectra of light and heavy water with application to neutron cross section calculations
title_sort Vibrational spectra of light and heavy water with application to neutron cross section calculations
dc.creator.none.fl_str_mv Marquez Damian, Jose Ignacio
Malaspina, David Cesar
Granada, Jose Rolando
author Marquez Damian, Jose Ignacio
author_facet Marquez Damian, Jose Ignacio
Malaspina, David Cesar
Granada, Jose Rolando
author_role author
author2 Malaspina, David Cesar
Granada, Jose Rolando
author2_role author
author
dc.subject.none.fl_str_mv Molecular dynamics
Neutron scattering
Heavy water
Light water
topic Molecular dynamics
Neutron scattering
Heavy water
Light water
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.3
https://purl.org/becyt/ford/2
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
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
Fil: Malaspina, David Cesar. Northwestern University; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
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
description 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.
publishDate 2013
dc.date.none.fl_str_mv 2013-07
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/17624
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
0021-9606
url http://hdl.handle.net/11336/17624
identifier_str_mv 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
0021-9606
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4812828
info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.4812828
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Institute Of Physics
publisher.none.fl_str_mv American Institute Of Physics
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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