{"title":"Evaluation of thermal scattering law and cross sections for liquid hydrogen fluoride","authors":"T. Ahmed, N.C. Fleming, A.I. Hawari","doi":"10.1016/j.anucene.2025.111403","DOIUrl":null,"url":null,"abstract":"<div><div>Liquid anhydrous hydrogen fluoride (HF) is a material commonly used in fuel manufacturing and processing, and as a result it is of particular interest for criticality safety applications. In order to capture the thermal scattering impacts from this hydrogenous material, accurate thermal scattering law (TSL, i.e. S(α,β)) libraries were developed. Using classical molecular dynamics (MD) simulation of the liquid HF system, a parametrized three-site model was developed in the GROMACS MD code to accurately represent the hydrogen bond and capture the liquid’s interatomic structure. This computational model (referenced as the NCSU HF model) was constructed with a massless charge to capture the hydrogen bonds between molecules. The accuracy of the NCSU HF model was verified by comparing its predictions of various HF properties with experimental data for the hydrogen and fluorine bond length, density, potential energy, dipole moment, and diffusion coefficient. From this model, the primary inputs of the phonon density of states (DOS) and liquid diffusion properties were derived for use in the Full Law Analysis Scattering System Hub (<em>FLASSH</em>) to evaluate the TSL for both H(HF) and F(HF). These TSL libraries were benchmarked using the ICSBEP HEU-SOL-THERM-039 critical assembly benchmark, showing notable improvement on the order of 1170 pcm. The libraries generated in this work have been accepted in the ENDF/B-VIII.1 nuclear data release.</div></div>","PeriodicalId":8006,"journal":{"name":"Annals of Nuclear Energy","volume":"218 ","pages":"Article 111403"},"PeriodicalIF":1.9000,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Annals of Nuclear Energy","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0306454925002208","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"NUCLEAR SCIENCE & TECHNOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
Liquid anhydrous hydrogen fluoride (HF) is a material commonly used in fuel manufacturing and processing, and as a result it is of particular interest for criticality safety applications. In order to capture the thermal scattering impacts from this hydrogenous material, accurate thermal scattering law (TSL, i.e. S(α,β)) libraries were developed. Using classical molecular dynamics (MD) simulation of the liquid HF system, a parametrized three-site model was developed in the GROMACS MD code to accurately represent the hydrogen bond and capture the liquid’s interatomic structure. This computational model (referenced as the NCSU HF model) was constructed with a massless charge to capture the hydrogen bonds between molecules. The accuracy of the NCSU HF model was verified by comparing its predictions of various HF properties with experimental data for the hydrogen and fluorine bond length, density, potential energy, dipole moment, and diffusion coefficient. From this model, the primary inputs of the phonon density of states (DOS) and liquid diffusion properties were derived for use in the Full Law Analysis Scattering System Hub (FLASSH) to evaluate the TSL for both H(HF) and F(HF). These TSL libraries were benchmarked using the ICSBEP HEU-SOL-THERM-039 critical assembly benchmark, showing notable improvement on the order of 1170 pcm. The libraries generated in this work have been accepted in the ENDF/B-VIII.1 nuclear data release.
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.