Calculation scheme for thermal neutron scattering cross-sections of hydrogenous molecules in liquid and solid phases by molecular dynamics

Y. Abe; F. Funama; S. Tasaki; M. Hino

doi:10.1016/j.anucene.2023.110101

Calculation scheme for thermal neutron scattering cross-sections of hydrogenous molecules in liquid and solid phases by molecular dynamics

Y. Abe, F. Funama, S. Tasaki, M. Hino

Research output: Contribution to journal › Article › peer-review

Abstract

For systematic analysis of the neutronics properties of various hydrogenous materials that can be candidates for cold moderators, a calculation scheme for thermal neutron scattering cross-sections (TNSCs) of hydrogenous molecules in liquid and solid phases is developed in combination with molecular dynamics simulations. For a feasibility study of the present scheme, TNSCs of liquid and solid mesitylene are calculated, and the neutron spectrum in solid mesitylene is analyzed by using generated thermal scattering law data. Furthermore, by comparing calculated total cross-sections of other 14 hydrogenous molecules with experimental data, a wide usefulness of the present scheme is confirmed.

Original language	English
Article number	110101
Journal	Annals of Nuclear Energy
Volume	194
DOIs	https://doi.org/10.1016/j.anucene.2023.110101
State	Published - Dec 15 2023
Externally published	Yes

Keywords

Cold moderator
Hydrogenous molecules
Molecular dynamics
Thermal neutron scattering cross-section

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10.1016/j.anucene.2023.110101

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title = "Calculation scheme for thermal neutron scattering cross-sections of hydrogenous molecules in liquid and solid phases by molecular dynamics",

abstract = "For systematic analysis of the neutronics properties of various hydrogenous materials that can be candidates for cold moderators, a calculation scheme for thermal neutron scattering cross-sections (TNSCs) of hydrogenous molecules in liquid and solid phases is developed in combination with molecular dynamics simulations. For a feasibility study of the present scheme, TNSCs of liquid and solid mesitylene are calculated, and the neutron spectrum in solid mesitylene is analyzed by using generated thermal scattering law data. Furthermore, by comparing calculated total cross-sections of other 14 hydrogenous molecules with experimental data, a wide usefulness of the present scheme is confirmed.",

keywords = "Cold moderator, Hydrogenous molecules, Molecular dynamics, Thermal neutron scattering cross-section",

author = "Y. Abe and F. Funama and S. Tasaki and M. Hino",

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year = "2023",

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doi = "10.1016/j.anucene.2023.110101",

language = "English",

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T1 - Calculation scheme for thermal neutron scattering cross-sections of hydrogenous molecules in liquid and solid phases by molecular dynamics

AU - Abe, Y.

AU - Funama, F.

AU - Tasaki, S.

AU - Hino, M.

PY - 2023/12/15

Y1 - 2023/12/15

N2 - For systematic analysis of the neutronics properties of various hydrogenous materials that can be candidates for cold moderators, a calculation scheme for thermal neutron scattering cross-sections (TNSCs) of hydrogenous molecules in liquid and solid phases is developed in combination with molecular dynamics simulations. For a feasibility study of the present scheme, TNSCs of liquid and solid mesitylene are calculated, and the neutron spectrum in solid mesitylene is analyzed by using generated thermal scattering law data. Furthermore, by comparing calculated total cross-sections of other 14 hydrogenous molecules with experimental data, a wide usefulness of the present scheme is confirmed.

AB - For systematic analysis of the neutronics properties of various hydrogenous materials that can be candidates for cold moderators, a calculation scheme for thermal neutron scattering cross-sections (TNSCs) of hydrogenous molecules in liquid and solid phases is developed in combination with molecular dynamics simulations. For a feasibility study of the present scheme, TNSCs of liquid and solid mesitylene are calculated, and the neutron spectrum in solid mesitylene is analyzed by using generated thermal scattering law data. Furthermore, by comparing calculated total cross-sections of other 14 hydrogenous molecules with experimental data, a wide usefulness of the present scheme is confirmed.

KW - Cold moderator

KW - Hydrogenous molecules

KW - Molecular dynamics

KW - Thermal neutron scattering cross-section

UR - http://www.scopus.com/inward/record.url?scp=85171194862&partnerID=8YFLogxK

U2 - 10.1016/j.anucene.2023.110101

DO - 10.1016/j.anucene.2023.110101

M3 - Article

AN - SCOPUS:85171194862

SN - 0306-4549

VL - 194

JO - Annals of Nuclear Energy

JF - Annals of Nuclear Energy

M1 - 110101

ER -

Calculation scheme for thermal neutron scattering cross-sections of hydrogenous molecules in liquid and solid phases by molecular dynamics

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Keywords

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