4.6 Article

Temperature-Dependent Properties of Molten Li2BeF4 Salt Using Ab Initio Molecular Dynamics

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Electrochemistry

An electrochemical study of hydrogen in molten 2LiF-BeF2 (FLiBe) with addition of LiH

Francesco Carotti et al.

Summary: The study found that LiH reacts with FLiBe to generate an electroactive species, allowing for accurate detection of introduced hydrogen using electrochemical methods, while the concentration of H-0 remains above 40%. It is speculated that covalent BeH2 may be formed in FLiBe after the addition of LiH.

ELECTROCHIMICA ACTA (2021)

Article Nanoscience & Nanotechnology

Machine-Learning-Driven Simulations on Microstructure and Thermophysical Properties of MgCl2-KCl Eutectic

Wenshuo Liang et al.

Summary: Theoretical studies on the MgCl2-KCl eutectic heavily rely on ab initio calculations based on density functional theory (DFT). By introducing a scheme based on ab-initio calculations, deep neural networks, and machine learning, a deep potential (DP) is constructed to describe the interaction between atoms, allowing for more efficient and accurate prediction of the properties of the MgCl2-KCl eutectic. The results of the study are in good agreement with experimental findings and provide a thorough understanding of the microstructure and thermophysical properties of the MgCl2-KCl eutectic.

ACS APPLIED MATERIALS & INTERFACES (2021)

Article Energy & Fuels

Thermophysical Properties Experimentally Tested for NaCl-KCl-MgCl2 Eutectic Molten Salt as a Next-Generation High-Temperature Heat Transfer Fluids in Concentrated Solar Power Systems

Xiaoxin Wang et al.

Summary: A new eutectic chloride molten salt has been recognized as a promising high-temperature heat transfer fluid for concentrated solar power systems. Various thermophysical properties of the salt have been experimentally tested and provided as functions of temperature, serving as essential database for engineers to calculate convective heat transfer in concentrated solar receivers, heat exchangers, and thermal storage.

JOURNAL OF SOLAR ENERGY ENGINEERING-TRANSACTIONS OF THE ASME (2021)

Article Chemistry, Physical

Raman and theoretical studies on structural evolution of Li2BeF4 and binary LiF-BeF2 melts

Yangjuan Li et al.

Summary: The structural evolution of Li2BeF4 from crystalline to molten states was investigated using Raman spectroscopy, revealing changes in the beryllium-fluorine bonds in the molten state with varying BeF2 concentration. This study provides insights into the complex behavior of the Li2BeF4 system in different phases.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Materials Science, Multidisciplinary

Theoretical prediction on the local structure and transport properties of molten alkali chlorides by deep potentials

Wenshuo Liang et al.

Summary: In this study, the local structure and transport properties of three typical alkali chlorides were investigated using newly trained deep potentials (DPs), demonstrating their reliability and generality. The results from DPs showed comparable accuracy and efficiency to AIMD, with predicted data matching well with experimental data.

JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY (2021)

Article Chemistry, Multidisciplinary

Development of robust neural-network interatomic potential for molten salt

Qing-Jie Li et al.

Summary: Molten salts are a type of ionic liquids used in clean energy applications, and artificial neural networks can accurately model their properties, achieving high efficiency in atomistic simulations.

CELL REPORTS PHYSICAL SCIENCE (2021)

Article Materials Science, Multidisciplinary

Investigation of impurity driven corrosion behavior in molten 2LiF-BeF2 salt

William H. Doniger et al.

CORROSION SCIENCE (2020)

Article Chemistry, Physical

Ab Initio Study of Hydrolysis Effects in Single and Ion-Exchanged Alkali Aluminosilicate Glasses

Khagendra Baral et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2020)

Proceedings Paper Nuclear Science & Technology

Thermal neutron scattering data for liquid molten salt LiF-BeF2

Jia Wang et al.

ND 2019: INTERNATIONAL CONFERENCE ON NUCLEAR DATA FOR SCIENCE AND TECHNOLOGY (2020)

Editorial Material Multidisciplinary Sciences

THE LITTLE REACTORS THAT COULD

Adrian Cho

SCIENCE (2019)

Article Thermodynamics

Natural circulation FLiBe loop overview

Karl Britsch et al.

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER (2019)

Article Nuclear Science & Technology

Activation of FLiBe coolant in the molten salt reactor

Dongchuan Ying et al.

ANNALS OF NUCLEAR ENERGY (2019)

Article Chemistry, Inorganic & Nuclear

Fluorination of nuclear graphite IG-110 in molten 2LiF-BeF2 (FLiBe) salt at 700 degrees C

Huali Wu et al.

JOURNAL OF FLUORINE CHEMISTRY (2018)

Article Chemistry, Physical

LiCl-LiI molten salt electrolyte with bismuth-lead positive electrode for liquid metal battery

Junsoo Kim et al.

JOURNAL OF POWER SOURCES (2018)

Review Materials Science, Multidisciplinary

Corrosion in the molten fluoride and chloride salts and materials development for nuclear applications

Shaoqiang Guo et al.

PROGRESS IN MATERIALS SCIENCE (2018)

Article Nuclear Science & Technology

Thermal neutron scattering cross section of liquid FLiBe

Y. Zhu et al.

PROGRESS IN NUCLEAR ENERGY (2017)

Review Nuclear Science & Technology

Fluoride salt coolant properties for nuclear reactor applications: A review

R. R. Romatoski et al.

ANNALS OF NUCLEAR ENERGY (2017)

Proceedings Paper Green & Sustainable Science & Technology

Determination of Thermal Physical Properties of Alkali Fluoride/Carbonate Eutectic Molten Salt

Xue-Hui An et al.

INTERNATIONAL CONFERENCE ON CONCENTRATING SOLAR POWER AND CHEMICAL ENERGY SYSTEMS (SOLARPACES 2016) (2017)

Article Chemistry, Physical

Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses

Khagendra Baral et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Proceedings Paper Green & Sustainable Science & Technology

Characteristic of molten fluoride salt system LiF-BeF2 (Flibe) and LiF-NaF-KF (Flinak) as coolant and fuel carrier in molten salt reactor (MSR)

Che Nor Aniza Che Zainul Bahri et al.

ADVANCING NUCLEAR SCIENCE AND ENGINEERING FOR SUSTAINABLE NUCLEAR ENERGY KNOWLEDGE (2017)

Article Materials Science, Multidisciplinary

Corrosion-induced microstructural developments in 316 stainless steel during exposure to molten Li2BeF4(FLiBe) salt

Guiqiu Zheng et al.

JOURNAL OF NUCLEAR MATERIALS (2016)

Article Materials Science, Multidisciplinary

High-Temperature Corrosion of UNS N10003 in Molten Li2BeF4 (FLiBe) Salt

Guiqiu Zheng et al.

CORROSION (2015)

Article Materials Science, Multidisciplinary

Redox condition in molten salts and solute behavior: A first-principles molecular dynamics study

Hyo On Nam et al.

JOURNAL OF NUCLEAR MATERIALS (2015)

Article Materials Science, Multidisciplinary

Corrosion of 316 stainless steel in high temperature molten Li2BeF4 (FLiBe) salt

Guiqiu Zheng et al.

JOURNAL OF NUCLEAR MATERIALS (2015)

Article Materials Science, Multidisciplinary

High-Temperature Corrosion of UNS N10003 in Molten Li2BeF4 (FLiBe) Salt

Guiqiu Zheng et al.

CORROSION (2015)

Article Nuclear Science & Technology

Batch-Scale Hydrofluorination of 7Li2BeF4 to Support Molten Salt Reactor Development

Brian C. Kelleher et al.

JOURNAL OF NUCLEAR ENGINEERING AND RADIATION SCIENCE (2015)

Article Materials Science, Multidisciplinary

First-principles molecular dynamics modeling of the molten fluoride salt with Cr solute

H. O. Nam et al.

JOURNAL OF NUCLEAR MATERIALS (2014)

Article Nuclear Science & Technology

The molten salt reactor (MSR) in generation IV: Overview and perspectives

Jerome Serp et al.

PROGRESS IN NUCLEAR ENERGY (2014)

Article Chemistry, Multidisciplinary

Structure and transport properties of LiF-BeF2 mixtures: Comparison of rigid and polarizable ion potentials

B. Shadrack Jabes et al.

JOURNAL OF CHEMICAL SCIENCES (2012)

Article Chemistry, Physical

Density functional theory and the band gap problem

John P. Perdew

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

Article Chemistry, Inorganic & Nuclear

Evaluating physical properties of molten salt reactor fluoride mixtures

Vladimir Khokhlov et al.

JOURNAL OF FLUORINE CHEMISTRY (2009)

Article Chemistry, Inorganic & Nuclear

Reactor physic and reprocessing scheme for innovative molten salt reactor system

S. Delpech et al.

JOURNAL OF FLUORINE CHEMISTRY (2009)

Article Materials Science, Multidisciplinary

Metallurgical study on corrosion of austenitic steels in molten salt LiF-BeF2 (Flibe)

Masatoshi Kondo et al.

JOURNAL OF NUCLEAR MATERIALS (2009)

Review Chemistry, Multidisciplinary

Ab-initio simulations of materials using VASP: Density-functional theory and beyond

Juergen Hafner

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Chemistry, Physical

A first-principles description of liquid BeF2 and its mixtures with LiF:: 2.: Network formation in LiF-BeF2

Mathieu Salanne et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

Article Chemistry, Physical

A first-principles description of liquid BeF2 and its mixtures with LiF:: 1.: Potential development and pure BeF2

Robert J. Heaton et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

Article Chemistry, Physical

Density functionals from many-body perturbation theory:: The band gap for semiconductors and insulators

M Grüning et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Nuclear Science & Technology

Study of tritium migration in liquid Li2BeF4 with ab initio molecular dynamics

A Klix et al.

FUSION ENGINEERING AND DESIGN (2006)