Generation of thermal scattering libraries for liquids beyond the Gaussian approximation using molecular dynamics and NJOY/LEAPR

Autores
Marquez Damian, Jose Ignacio; Granada, Jose Rolando; Cantargi, Florencia Olga; Dawidowski, Javier
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this paper we review the existing methodologies for the generation of thermal scattering libraries for liquids from molecular dynamics simulations, either by Fourier transform or developing models in the Gaussian approximation. To overcome the limitations of the Gaussian approximation in the quasielastic range, we present a modification introduced to the LEAPR module of NJOY to include a random jump diffusion model, and a methodology to obtain the required parameters. This methodology is applied to light water with good results.
Fil: Marquez Damian, Jose Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina
Fil: Granada, Jose Rolando. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina
Fil: Cantargi, Florencia Olga. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina
Fil: Dawidowski, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina
Materia
Light Water
Nuclear Data
Thermal Neutron Scattering
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:11336/59952
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Generation of thermal scattering libraries for liquids beyond the Gaussian approximation using molecular dynamics and NJOY/LEAPRMarquez Damian, Jose IgnacioGranada, Jose RolandoCantargi, Florencia OlgaDawidowski, JavierLight WaterNuclear DataThermal Neutron Scatteringhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this paper we review the existing methodologies for the generation of thermal scattering libraries for liquids from molecular dynamics simulations, either by Fourier transform or developing models in the Gaussian approximation. To overcome the limitations of the Gaussian approximation in the quasielastic range, we present a modification introduced to the LEAPR module of NJOY to include a random jump diffusion model, and a methodology to obtain the required parameters. This methodology is applied to light water with good results.Fil: Marquez Damian, Jose Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; ArgentinaFil: Granada, Jose Rolando. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; ArgentinaFil: Cantargi, Florencia Olga. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; ArgentinaFil: Dawidowski, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; ArgentinaPergamon-Elsevier Science Ltd2016-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/59952Marquez Damian, Jose Ignacio; Granada, Jose Rolando; Cantargi, Florencia Olga; Dawidowski, Javier; Generation of thermal scattering libraries for liquids beyond the Gaussian approximation using molecular dynamics and NJOY/LEAPR; Pergamon-Elsevier Science Ltd; Annals of Nuclear Energy; 92; 6-2016; 107-1120306-4549CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.anucene.2016.01.036info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0306454916300469info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:41:11Zoai:ri.conicet.gov.ar:11336/59952instacron: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 09:41:12.189CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Generation of thermal scattering libraries for liquids beyond the Gaussian approximation using molecular dynamics and NJOY/LEAPR
title Generation of thermal scattering libraries for liquids beyond the Gaussian approximation using molecular dynamics and NJOY/LEAPR
spellingShingle Generation of thermal scattering libraries for liquids beyond the Gaussian approximation using molecular dynamics and NJOY/LEAPR
Marquez Damian, Jose Ignacio
Light Water
Nuclear Data
Thermal Neutron Scattering
title_short Generation of thermal scattering libraries for liquids beyond the Gaussian approximation using molecular dynamics and NJOY/LEAPR
title_full Generation of thermal scattering libraries for liquids beyond the Gaussian approximation using molecular dynamics and NJOY/LEAPR
title_fullStr Generation of thermal scattering libraries for liquids beyond the Gaussian approximation using molecular dynamics and NJOY/LEAPR
title_full_unstemmed Generation of thermal scattering libraries for liquids beyond the Gaussian approximation using molecular dynamics and NJOY/LEAPR
title_sort Generation of thermal scattering libraries for liquids beyond the Gaussian approximation using molecular dynamics and NJOY/LEAPR
dc.creator.none.fl_str_mv Marquez Damian, Jose Ignacio
Granada, Jose Rolando
Cantargi, Florencia Olga
Dawidowski, Javier
author Marquez Damian, Jose Ignacio
author_facet Marquez Damian, Jose Ignacio
Granada, Jose Rolando
Cantargi, Florencia Olga
Dawidowski, Javier
author_role author
author2 Granada, Jose Rolando
Cantargi, Florencia Olga
Dawidowski, Javier
author2_role author
author
author
dc.subject.none.fl_str_mv Light Water
Nuclear Data
Thermal Neutron Scattering
topic Light Water
Nuclear Data
Thermal Neutron Scattering
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this paper we review the existing methodologies for the generation of thermal scattering libraries for liquids from molecular dynamics simulations, either by Fourier transform or developing models in the Gaussian approximation. To overcome the limitations of the Gaussian approximation in the quasielastic range, we present a modification introduced to the LEAPR module of NJOY to include a random jump diffusion model, and a methodology to obtain the required parameters. This methodology is applied to light water with good results.
Fil: Marquez Damian, Jose Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina
Fil: Granada, Jose Rolando. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina
Fil: Cantargi, Florencia Olga. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina
Fil: Dawidowski, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina
description In this paper we review the existing methodologies for the generation of thermal scattering libraries for liquids from molecular dynamics simulations, either by Fourier transform or developing models in the Gaussian approximation. To overcome the limitations of the Gaussian approximation in the quasielastic range, we present a modification introduced to the LEAPR module of NJOY to include a random jump diffusion model, and a methodology to obtain the required parameters. This methodology is applied to light water with good results.
publishDate 2016
dc.date.none.fl_str_mv 2016-06
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/11336/59952
Marquez Damian, Jose Ignacio; Granada, Jose Rolando; Cantargi, Florencia Olga; Dawidowski, Javier; Generation of thermal scattering libraries for liquids beyond the Gaussian approximation using molecular dynamics and NJOY/LEAPR; Pergamon-Elsevier Science Ltd; Annals of Nuclear Energy; 92; 6-2016; 107-112
0306-4549
CONICET Digital
CONICET
url http://hdl.handle.net/11336/59952
identifier_str_mv Marquez Damian, Jose Ignacio; Granada, Jose Rolando; Cantargi, Florencia Olga; Dawidowski, Javier; Generation of thermal scattering libraries for liquids beyond the Gaussian approximation using molecular dynamics and NJOY/LEAPR; Pergamon-Elsevier Science Ltd; Annals of Nuclear Energy; 92; 6-2016; 107-112
0306-4549
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.anucene.2016.01.036
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0306454916300469
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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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