Validation of Thermal Neutron Scattering Cross Sections for Heavy Water based on Molecular Dynamics Simulation

Validation of Thermal Neutron Scattering Cross Sections for Heavy Water based on Molecular Dynamics Simulation

Recently, the thermal scattering libraries of ENDF/B-VIII.0 and JEFF-3.3 for light and heavy water were released with a new water model (CAB model) proposed by Damian. For the CAB model, the molecular dynamics code GROMACS was used to more accurately describe the realistic motions of water molecules...

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Main Authors: Hyun Haelee, Kim Do Heon, Lee Young-Ouk
Format: Article
Language:English
Published: EDP Sciences 2019-01-01
Series:EPJ Web of Conferences
Online Access:https://www.epj-conferences.org/articles/epjconf/pdf/2019/16/epjconf_wonder2019_06001.pdf
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spelling doaj-943c13c567244f26a89b3f18aa99faaf2021-08-02T14:20:38ZengEDP SciencesEPJ Web of Conferences2100-014X2019-01-012110600110.1051/epjconf/201921106001epjconf_wonder2019_06001Validation of Thermal Neutron Scattering Cross Sections for Heavy Water based on Molecular Dynamics SimulationHyun Haelee0Kim Do Heon1Lee Young-Ouk2Korea Atomic Energy Research InstituteKorea Atomic Energy Research InstituteKorea Atomic Energy Research InstituteRecently, the thermal scattering libraries of ENDF/B-VIII.0 and JEFF-3.3 for light and heavy water were released with a new water model (CAB model) proposed by Damian. For the CAB model, the molecular dynamics code GROMACS was used to more accurately describe the realistic motions of water molecules. In this paper, to consider the coherent component we also generated the thermal scattering cross section of the deuterium and oxygen bound in the heavy water molecules using the GROMACS code and EPSR code. In addition, the frequency spectrum was also calculated using the GROMACS code. Thermal scattering cross sections based on the newly calculated Sköld correction factor and the frequency spectrum were generated by NJOY2016 code. Finally, the performance of the generated thermal scattering cross sections were validated by performing an ICSBEP benchmark simulation using MCNPX code.https://www.epj-conferences.org/articles/epjconf/pdf/2019/16/epjconf_wonder2019_06001.pdf
collection DOAJ
language English
format Article
sources DOAJ
author Hyun Haelee
Kim Do Heon
Lee Young-Ouk
spellingShingle Hyun Haelee
Kim Do Heon
Lee Young-Ouk
Validation of Thermal Neutron Scattering Cross Sections for Heavy Water based on Molecular Dynamics Simulation
EPJ Web of Conferences
author_facet Hyun Haelee
Kim Do Heon
Lee Young-Ouk
author_sort Hyun Haelee
title Validation of Thermal Neutron Scattering Cross Sections for Heavy Water based on Molecular Dynamics Simulation
title_short Validation of Thermal Neutron Scattering Cross Sections for Heavy Water based on Molecular Dynamics Simulation
title_full Validation of Thermal Neutron Scattering Cross Sections for Heavy Water based on Molecular Dynamics Simulation
title_fullStr Validation of Thermal Neutron Scattering Cross Sections for Heavy Water based on Molecular Dynamics Simulation
title_full_unstemmed Validation of Thermal Neutron Scattering Cross Sections for Heavy Water based on Molecular Dynamics Simulation
title_sort validation of thermal neutron scattering cross sections for heavy water based on molecular dynamics simulation
publisher EDP Sciences
series EPJ Web of Conferences
issn 2100-014X
publishDate 2019-01-01
description Recently, the thermal scattering libraries of ENDF/B-VIII.0 and JEFF-3.3 for light and heavy water were released with a new water model (CAB model) proposed by Damian. For the CAB model, the molecular dynamics code GROMACS was used to more accurately describe the realistic motions of water molecules. In this paper, to consider the coherent component we also generated the thermal scattering cross section of the deuterium and oxygen bound in the heavy water molecules using the GROMACS code and EPSR code. In addition, the frequency spectrum was also calculated using the GROMACS code. Thermal scattering cross sections based on the newly calculated Sköld correction factor and the frequency spectrum were generated by NJOY2016 code. Finally, the performance of the generated thermal scattering cross sections were validated by performing an ICSBEP benchmark simulation using MCNPX code.
url https://www.epj-conferences.org/articles/epjconf/pdf/2019/16/epjconf_wonder2019_06001.pdf
work_keys_str_mv AT hyunhaelee validationofthermalneutronscatteringcrosssectionsforheavywaterbasedonmoleculardynamicssimulation
AT kimdoheon validationofthermalneutronscatteringcrosssectionsforheavywaterbasedonmoleculardynamicssimulation
AT leeyoungouk validationofthermalneutronscatteringcrosssectionsforheavywaterbasedonmoleculardynamicssimulation
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