Evaluation of thermal neutron scattering law for light and heavy water based on molecular dynamics simulations

IF 1.9 3区工程技术 Q1 NUCLEAR SCIENCE & TECHNOLOGY

Annals of Nuclear Energy Pub Date : 2025-05-14 DOI:10.1016/j.anucene.2025.111561

Tiejun Zu , Yutu Ma , Hongchun Wu , Liangzhi Cao , Yongqing Tang

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引用次数: 0

Abstract

A molecular dynamics simulation based method has been implemented in nuclear data processing code NECP-Atlas to calculate the thermal scattering law (TSL) for liquid materials. In this method, the quantum self-scattering law is represented by Gaussian approximation, and the width function of quantum self-scattering law is obtained by applying a quantum correction on the classical width function, which is calculated based on molecular dynamics simulation. The Sköld approximation is applied to take account of the coherent effect of deuterium and oxygen in heavy water. The double differential scattering cross section, angular differential scattering cross section, average cosine of scattering angle, and integrated thermal scattering cross section of light and heavy water are calculated based on the TSL obtained in this work, and compared with experimental data, and those calculated based on ENDF/B-VIII.0 and JENDL-5. The results obtained in this work show good agreement with those based on ENDF/B-VIII.0 and JENDL-5.

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基于分子动力学模拟的轻水和重水热中子散射规律评价

在核数据处理程序NECP-Atlas中实现了一种基于分子动力学模拟的方法来计算液体材料的热散射定律。该方法将量子自散射定律用高斯近似表示，并对基于分子动力学模拟计算的经典宽度函数进行量子修正，得到量子自散射定律的宽度函数。应用Sköld近似来考虑重水中氘和氧的相干效应。基于本文获得的TSL计算了重水和轻水的双微分散射截面、角微分散射截面、散射角平均余弦和综合热散射截面，并与实验数据和基于ENDF/B-VIII的计算结果进行了比较。0和JENDL-5。所得结果与基于ENDF/B-VIII的计算结果吻合较好。0和JENDL-5。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Annals of Nuclear Energy 工程技术-核科学技术

CiteScore

4.30

自引率

21.10%

发文量

632

审稿时长

7.3 months

期刊介绍： Annals of Nuclear Energy provides an international medium for the communication of original research, ideas and developments in all areas of the field of nuclear energy science and technology. Its scope embraces nuclear fuel reserves, fuel cycles and cost, materials, processing, system and component technology (fission only), design and optimization, direct conversion of nuclear energy sources, environmental control, reactor physics, heat transfer and fluid dynamics, structural analysis, fuel management, future developments, nuclear fuel and safety, nuclear aerosol, neutron physics, computer technology (both software and hardware), risk assessment, radioactive waste disposal and reactor thermal hydraulics. Papers submitted to Annals need to demonstrate a clear link to nuclear power generation/nuclear engineering. Papers which deal with pure nuclear physics, pure health physics, imaging, or attenuation and shielding properties of concretes and various geological materials are not within the scope of the journal. Also, papers that deal with policy or economics are not within the scope of the journal.