Ab initio molecular dynamics simulations of molten salt mixtures: Cases of KCl-LiCl and KCl-NaCl systems

被引：0

作者：

Manh Thuong Nguyen ^{[1
]}

Glezakou, Vanda ^{[2
]}

Rousseau, Roger ^{[3
]}

机构：

[1] PNNL, Richland, WA USA

[2] Pacific Northwest Natl Lab, FCSD, Richland, WA 99352 USA

[3] PNNL, IIC, Richland, WA USA

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2019年 / 258卷

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

42-IEC

引用

页数：1

共 50 条

[41] Thermodynamic modeling of the KCl-LiCl-NaCl-UCl3 system for molten salt electrolysis and reprocessing of spent nuclear fuel [J].

Sridar, Soumya ;

Hao, Liangyan ;

Kirtley, Thomas ;

Schneider, Ethan ;

Karlsson, Toni ;

Fredrickson, Guy L. ;

Sooby, Elizabeth ;

Xiong, Wei .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2025, 88

[42] MOLTEN ALKALI-HALIDE MIXTURES - A MOLECULAR-DYNAMICS STUDY OF LI-KCL MIXTURES [J].

CACCAMO, C ;

DIXON, M .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1980, 13 (10) :1887-1900

[43] Low-temperature electrochemical production of thorium borides in NaCl-KCl molten salt systems [J].

Zhu, Tiejian ;

Peng, Cheng .

DALTON TRANSACTIONS, 2025, 54 (21) :8415-8419

[44] ABSORPTION OF ULTRASONIC-WAVES IN MOLTEN ZNCL2-LICL, NACL, KCL, CSCL BINARY-SYSTEMS [J].

YOKO, T ;

NAKANO, M ;

EJIMA, T .

JOURNAL OF THE JAPAN INSTITUTE OF METALS, 1980, 44 (05) :516-524

[45] Ab initio molecular dynamics simulations and Raman spectra of the YbCl3 - KCl and Yb2O3 - YbCl3 - KCl ionic melts [J].

Zakiryanova, Irina D. ;

Zakiryanov, Dmitry O. .

JOURNAL OF MOLECULAR LIQUIDS, 2020, 318

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

Zakiryanova, Irina D. ;

Zakiryanov, Dmitry O. ;

Zakiryanov, Petr O. .

JOURNAL OF MOLECULAR LIQUIDS, 2023, 376

[47] First-principles molecular dynamics evaluation of the electroreduction kinetics of Nd from molten LiCl-KCl salt on different liquid metals [J].

Ding, Xuemin ;

Wang, Yafei ;

Wu, Biao ;

Zhang, Xinyu ;

Guo, Shaoqiang ;

Zhuo, Weiqian .

JOURNAL OF NUCLEAR MATERIALS, 2025, 606

[48] Dynamic Fluctuation of U3+ Coordination Structure in the Molten LiCl-KCl Eutectic via First Principles Molecular Dynamics Simulations [J].

Li, Xuejiao ;

Song, Jia ;

Shi, Shuping ;

Yan, Liuming ;

Zhang, Zhaochun ;

Jiang, Tao ;

Peng, Shuming .

JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 121 (03) :571-578

[49] Static and dynamic structure of Pu3+ in molten LiCl-KCl eutectic revealed by first-principles molecular dynamics simulations [J].

Shi, Shuping ;

Li, Xuejiao ;

Song, Jia ;

Yan, Liuming ;

Jiang, Tao ;

Peng, Shuming .

MOLECULAR SIMULATION, 2018, 44 (16) :1353-1361

[50] Molecular dynamics simulations and thermodynamic modeling of NaCl-KCl-ZnCl2 ternary system [J].

Manga, Venkateswara Rao ;

Bringuier, Stefan ;

Paul, Joshua ;

Jayaraman, Saivenkataraman ;

Lucas, Pierre ;

Deymier, Pierre ;

Muralidharan, Krishna .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2014, 46 :176-183

← 1 2 3 4 5 →