Molten salts and energy related materials

Derek Fray

Faraday Discuss., 2016, 190, 11
DOI: 10.1039/C6FD00090H

Physicochemical and structural investigation of l-threonine/glycerol-based deep eutectic solvents using experimental and molecular modelling approaches

Md Jaish Uddin, Mahdi Ghasemi, Cladie B. White, Anusha Bhattarai, Hasina Akhter, Abdul Hannan, Carl Jacky Saint-Louis and Mohammad A. Halim

New J. Chem., 2024, 48, 17849
DOI: 10.1039/D4NJ02664K

A perspective on liquid salts for energy and materials

J. T. S. Irvine

Faraday Discuss., 2016, 190, 551
DOI: 10.1039/C6FD00173D

The structure of liquid alkali nitrates and nitrites

Martin C. Wilding, Mark Wilson, Mauro C. C. Ribeiro, Chris J. Benmore, J. K. R. Weber, O. L. G. Alderman, Anthony Tamalonis and J. B. Parise

Phys. Chem. Chem. Phys., 2017, 19, 21625
DOI: 10.1039/C7CP03465B

Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective

Santanu Roy, Fei Wu, Haimeng Wang, Alexander S. Ivanov, Shobha Sharma, Phillip Halstenberg, Simerjeet K Gill, A. M. Milinda Abeykoon, Gihan Kwon, Mehmet Topsakal, Bobby Layne, Kotaro Sasaki, Yong Zhang, Shannon M. Mahurin, Sheng Dai, Claudio J. Margulis, Edward J. Maginn and Vyacheslav S. Bryantsev

Phys. Chem. Chem. Phys., 2020, 22, 22900
DOI: 10.1039/D0CP03672B

Mapping relationships between cation-F bonds and the heat capacity, thermal conductivity, viscosity of molten NaF-BeF2

Mengmeng Liu, Xuejiao Li, Tingrui Xu, Liuming Yan and Zhongfeng Tang

Journal of Molecular Liquids, 2022, 354, 118915
DOI: 10.1016/j.molliq.2022.118915

Li2O concentration influenced local structure and properties of molten LiCl salt by machine learning driven molecular dynamics simulation

Lve Lin, Jia Song, Changzu Zhu, Shaoqiang Guo, Wentao Zhou and Yafei Wang

Journal of Molecular Liquids, 2024, 413, 125950
DOI: 10.1016/j.molliq.2024.125950

Molecular dynamics insight of interaction between Artemisinin and its derivatives and the cancer cell membrane

Samaneh Boroomand, Delara Mohammad-Aghaie and Fatemeh Mohammadpour

Computational and Theoretical Chemistry, 2025, 1243, 114997
DOI: 10.1016/j.comptc.2024.114997

Molecular dynamic study of the local structure and transport properties of LiF-NaF molten salt

Shengjie Wang, Zhiguang Tan, Liping Sun, Shifang Xiao, Wangyu Hu and Huiqiu Deng

Journal of Molecular Liquids, 2023, 369, 120833
DOI: 10.1016/j.molliq.2022.120833

Polarizable force field parameterization and theoretical simulations of ThCl4–LiCl molten salts

Jian‐Biao Liu, Xin Chen, Jun‐Bo Lu, Hong‐Qiang Cui and Jun Li

J Comput Chem, 2018, 39, 2432
DOI: 10.1002/jcc.25558

Influence of $$NO_2^ - $$ on the Microscopic Structure and Physical Properties of the Binary Nitrate Salts: a Molecular Dynamics Simulation Study

Haiou Ni, Jie Wu, Ze Sun, Guimin Lu and Jianguo Yu

J. Therm. Sci., 2020, 29, 464
DOI: 10.1007/s11630-020-1226-1

Development of Deep Potentials of Molten MgCl2–NaCl and MgCl2–KCl Salts Driven by Machine Learning

Tingrui Xu, Xuejiao Li, Yang Wang and Zhongfeng Tang

ACS Appl. Mater. Interfaces, 2023
DOI: 10.1021/acsami.2c19272

Insights on the microstructural correlations of density and specific heat capacity for halophilic fission products and NaF-BeF2 molten mixtures

Xuejiao Li, Rongrong Cui, Yulong Song and Yu Gong

Journal of Nuclear Materials, 2024, 599, 155201
DOI: 10.1016/j.jnucmat.2024.155201

X‐Ray Absorption Studies of Local Structure of Dilute Ionic Species in Molten Salts

Kaifeng Zheng, Nirmalendu Patra, Nicholas Marcella, Alexander S. Ivanov, James F. Wishart, Alejandro R. Ballesteros, Ruchi Gakhar, Sheng Dai, Santanu Roy, Vyacheslav Bryantsev, Simerjeet K. Gill and Anatoly I. Frenkel

Chemistry Methods, 2025, 5
DOI: 10.1002/cmtd.202400097

Molecular dynamics simulation on local structure and thermodynamic properties of molten ternary chlorides systems for thermal energy storage

Jie Wu, Haiou Ni, Wenshuo Liang, Guimin Lu and Jianguo Yu

Computational Materials Science, 2019, 170, 109051
DOI: 10.1016/j.commatsci.2019.05.049

Structural dynamics of molten NaCl–MgCl2–LaCl3: A proxy for molten chloride fast reactor fuels

Woei Jer Ng, Aydar Rakhmatullin, Kateryna Goloviznina, Mathieu Salanne and Catherine Bessada

Journal of Nuclear Materials, 2025, 616, 156056
DOI: 10.1016/j.jnucmat.2025.156056

Deep potential molecular dynamics on the microstructure and thermodynamic properties of FLiNaK–ThF<sub>4</sub>

Wanqiu Yin, Tao Bo, Yubao Zhao, Lei Zhang, Zhifang Chai and Weiqun Shi

Sci. Sin.-Chim, 2023, 53, 1008
DOI: 10.1360/SSC-2023-0050

Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)EutecticCl Systems by Molecular Dynamics Simulation

Jie Wu, Jia Wang, Haiou Ni, Guimin Lu and Jianguo Yu

Applied Sciences, 2018, 8, 1874
DOI: 10.3390/app8101874

Actinide Molten Salts: A Machine-Learning Potential Molecular Dynamics Study

Manh-Thuong Nguyen, Roger Rousseau, Patricia D. Paviet and Vassiliki-Alexandra Glezakou

ACS Appl. Mater. Interfaces, 2021, 13, 53398
DOI: 10.1021/acsami.1c11358

Optical Acidity and Basicity Diagnostics of Molten Salt for the Evaluations of Salt Properties and Local Structure

Changzu Zhu, Jia Song, Xiaorui Xu, Chengyu Wang, Yang Tong, Lve Lin, Shaoqiang Guo, Wentao Zhou, Adrien Couet and Yafei Wang

J. Phys. Chem. B, 2025, 129, 398
DOI: 10.1021/acs.jpcb.4c06956

Study of the NaF-ScF3 system as a molten bath for production of Sc alloys: A combination of NMR and molecular dynamics simulations

Aydar Rakhmatullin, Kelly Machado, Didier Zanghi, Ilya B. Polovov, Rinat Bakirov, Konstantin V. Maksimtsev and Catherine Bessada

Journal of Alloys and Compounds, 2019, 786, 953
DOI: 10.1016/j.jallcom.2019.02.057

Machine learning insights into the influence of Mg additives on MgCl2-NaCl-KCl molten salts: Deciphering structure and thermodynamic properties

Tingrui Xu, Xuejiao Li, Xin Luo, Ruiqin Zhang and Zhongfeng Tang

Journal of Molecular Liquids, 2025, 435, 128085
DOI: 10.1016/j.molliq.2025.128085

First-Principles Molecular Dynamics Simulations of UCln–NaCl (n = 3, 4) Molten Salts

Bo Li, Sheng Dai and De-en Jiang

ACS Appl. Energy Mater., 2019, 2, 2122
DOI: 10.1021/acsaem.8b02157

Polarizable force fields for the structural and thermophysical properties of molten actinide chlorides

Giovanni Pireddu, Agustin Salcedo, Hugo Sauzet, Sylvie Delpech, David Lambertin and Timothée Kooyman

Journal of Nuclear Materials, 2025, 612, 155822
DOI: 10.1016/j.jnucmat.2025.155822

Development of the Molten Salt Thermal Properties Database − Thermochemical (MSTDB−TC), example applications, and LiCl−RbCl and UF3−UF4 system assessments

Johnathon C. Ard, Jacob A. Yingling, Tristan J. Johnson, Juliano Schorne-Pinto, Mina Aziziha, Clara M. Dixon, Matthew S. Christian, Jacob W. McMurray and Theodore M. Besmann

Journal of Nuclear Materials, 2022, 563, 153631
DOI: 10.1016/j.jnucmat.2022.153631

Complete Description of the LaCl3–NaCl Melt Structure and the Concept of a Spacer Salt That Causes Structural Heterogeneity

Matthew S. Emerson, Shobha Sharma, Santanu Roy, Vyacheslav S. Bryantsev, Alexander S. Ivanov, Ruchi Gakhar, Michael E. Woods, Leighanne C. Gallington, Sheng Dai, Dmitry S. Maltsev and Claudio J. Margulis

J. Am. Chem. Soc., 2022, 144, 21751
DOI: 10.1021/jacs.2c09987

Anionic Structure in Molten Cryolite–Alumina Systems

Kelly Machado, Didier Zanghi, Mathieu Salanne, Vincent Stabrowski and Catherine Bessada

J. Phys. Chem. C, 2018, 122, 21807
DOI: 10.1021/acs.jpcc.8b06905

Local structure and dynamics of ions in LiCl-GdCl3, KCl-GdCl3 and LiCl-GdCl3-Gd2O3 melts: Ab initio molecular dynamics simulations and Raman spectroscopy

Irina D. Zakiryanova, Dmitry O. Zakiryanov and Petr O. Zakiryanov

Journal of Molecular Liquids, 2023, 376, 121485
DOI: 10.1016/j.molliq.2023.121485

Influence of ZrF4 additive on the local structures and thermophysical properties of molten NaF-BeF2

Xuejiao Li

Journal of Molecular Liquids, 2024, 393, 123681
DOI: 10.1016/j.molliq.2023.123681

Rapid-charging aluminium-sulfur batteries operated at 85 °C with a quaternary molten salt electrolyte

Jiashen Meng, Xufeng Hong, Zhitong Xiao, Linhan Xu, Lujun Zhu, Yongfeng Jia, Fang Liu, Liqiang Mai and Quanquan Pang

Nat Commun, 2024, 15
DOI: 10.1038/s41467-024-44691-8

DFT-Based Polarizable Ion Models for Molten Rare-Earth Chlorides: From Lanthanum to Europium

Kateryna Goloviznina, Maria-Chiara Notarangelo, Julien Tranchida, Emeric Bourasseau and Mathieu Salanne

J. Phys. Chem. B, 2025, 129, 1016
DOI: 10.1021/acs.jpcb.4c07931

Local structure and thermophysical properties of the molten salt FNaBe through ab initio molecular dynamics and experimental measurements

Xiaoyu Zhang, Jianxing Dai, Qi Liu, Zirui Wang, Qiang Dou, Yuan Qian and Haiying Fu

Materials Today Communications, 2025, 42, 111193
DOI: 10.1016/j.mtcomm.2024.111193

Study of NaF–AlF3 Melts by Coupling Molecular Dynamics, Density Functional Theory, and NMR Measurements

Kelly Machado, Didier Zanghi, Vincent Sarou-Kanian, Sylvian Cadars, Mario Burbano, Mathieu Salanne and Catherine Bessada

J. Phys. Chem. C, 2017, 121, 10289
DOI: 10.1021/acs.jpcc.7b01530

In Situ Determination of Speciation and Local Structure of NaCl–SrCl2 and LiF–ZrF4 Molten Salts

Timothy J. Lynch, Nancy R. Birkner, Matthew S. Christian, Jacob A. Wrubel, Juliano Schorne-Pinto, Arjen Van Veelen, John R. Bargar, Theodore M. Besmann, Kyle S. Brinkman and Wilson K. S. Chiu

J. Phys. Chem. B, 2022, 126, 1539
DOI: 10.1021/acs.jpcb.1c07552

Influence of transmutation products on the thermophysical properties of eutectic NaCl-UCl3 fuel salt in a fast-spectrum molten salt reactor

Sudipta Paul, Siamak Attarian, Massimiliano Fratoni, Dane Morgan and Izabela Szlufarska

Journal of Nuclear Materials, 2025, 605, 155572
DOI: 10.1016/j.jnucmat.2024.155572

Effect of alkaline metal cations on the ionic structure of cryolite melts: Ab-initio NpT MD study

Tomáš Bučko and František Šimko

The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5017106

Complex Structure of Molten NaCl–CrCl3 Salt: Cr–Cl Octahedral Network and Intermediate-Range Order

Qing-Jie Li, David Sprouster, Guiqiu Zheng, Jörg C. Neuefeind, Alexander D. Braatz, Joanna Mcfarlane, Daniel Olds, Stephen Lam, Ju Li and Boris Khaykovich

ACS Appl. Energy Mater., 2021, 4, 3044
DOI: 10.1021/acsaem.0c02678

Physical properties of KCl-UCl3 molten salts as potential fuels for molten salt reactors

Hyeonwoo Kim, Choah Kwon, Seongwon Ham, Juhyung Lee, Sung Joong Kim and Sangtae Kim

Journal of Nuclear Materials, 2023, 577, 154329
DOI: 10.1016/j.jnucmat.2023.154329

Structure and Properties of “Type IV” Lanthanide Nitrate Hydrate:Urea Deep Eutectic Solvents

Oliver S. Hammond, Daniel T. Bowron and Karen J. Edler

ACS Sustainable Chem. Eng., 2019, 7, 4932
DOI: 10.1021/acssuschemeng.8b05548

Recent progress in the theoretical simulations of molten salts of lanthanide and actinide elements

Jian-Biao Liu, Yang-Yang Zhang, Jun-Bo Lu and Jun Li

Sci. Sin.-Chim, 2025, 55, 1635
DOI: 10.1360/SSC-2024-0261

Ab-initio simulation studies of chromium solvation in molten fluoride salts

Nicholas Winner, Haley Williams, Raluca O. Scarlat and Mark Asta

Journal of Molecular Liquids, 2021, 335, 116351
DOI: 10.1016/j.molliq.2021.116351

Theoretical insight into the structure of molten LiF, BF2, YF3 and ThF4

Zehao Li and Fei Wu

J Radioanal Nucl Chem, 2023, 332, 1163
DOI: 10.1007/s10967-023-08780-0

Electrochemical behavior of Zn(II) and codeposition of Zn Pr alloy from LiF-BeF2-ZnF2-PrF3 molten salt

Yu-Xiao Sun, Yong Zuo, Wei Huang and Yu Gong

Journal of Electroanalytical Chemistry, 2025, 993, 119269
DOI: 10.1016/j.jelechem.2025.119269

Nanosegregation and Structuring in the Bulk and at the Surface of Ionic-Liquid Mixtures

Duncan W. Bruce, Christopher P. Cabry, José N. Canongia Lopes, Matthew L. Costen, Lucía D’Andrea, Isabelle Grillo, Brooks C. Marshall, Kenneth G. McKendrick, Timothy K. Minton, Simon M. Purcell, Sarah Rogers, John M. Slattery, Karina Shimizu, Eric Smoll and María A. Tesa-Serrate

J. Phys. Chem. B, 2017, 121, 6002
DOI: 10.1021/acs.jpcb.7b01654

Structural, Dynamic, and Thermodynamic Study of KF–AlF3 Melts by Combining High-Temperature NMR and Molecular Dynamics Simulations

Kelly Machado, Didier Zanghi, Mathieu Salanne and Catherine Bessada

J. Phys. Chem. C, 2019, 123, 2147
DOI: 10.1021/acs.jpcc.8b11907

The Coordination Chemistry of f‐Block Elements in Molten Salts

Shilin Jiang, Yalan Liu, Lin Wang, Zhifang Chai and Wei‐Qun Shi

Chemistry A European J, 2022, 28
DOI: 10.1002/chem.202201145

Effect of MCl3 (M=La, U or Sc) component on the local structures and transport properties of LiCl–KCl–MCl3 eutectic: A molecular dynamics study

Shengjie Wang, Shifang Xiao, Wangyu Hu and Huiqiu Deng

Electrochimica Acta, 2019, 306, 366
DOI: 10.1016/j.electacta.2019.03.123

Ab-Initio molecular dynamics simulations of binary NaCl-ThCl4 and ternary NaCl-ThCl4-UCl3 molten salts

Gaoxue Wang, Bo Li, Ping Yang and David A. Andersson

Journal of Molecular Liquids, 2023, 385, 122347
DOI: 10.1016/j.molliq.2023.122347

Machine-learning-driven simulations on microstructure, thermodynamic properties, and transport properties of LiCl-KCl-LiF molten salt

Si-Min Qi, Tao Bo, Lei Zhang, Zhi-Fang Chai and Wei-Qun Shi

Artificial Intelligence Chemistry, 2024, 2, 100027
DOI: 10.1016/j.aichem.2023.100027