Access the full text.
Sign up today, get DeepDyve free for 14 days.
Loading next page...
/lp/wiley/first-principles-molecular-dynamics-study-on-ionic-structure-and-n8jNJDJce6
References (39)
-
Yuanyuan Li, Xiankun Xu, Xiaoxin Wang, Peiwen Li, Q. Hao, Bo Xiao (2017)
Survey and evaluation of equations for thermophysical properties of binary/ternary eutectic salts from NaCl, KCl, MgCl2, CaCl2, ZnCl2 for heat transfer and thermal storage fluids in CSPSolar Energy, 152
-
N. Galamba, B. Cabral (2007)
First principles molecular dynamics of molten NaCl.The Journal of chemical physics, 126 12
-
X. Lv, Zexun Han, Jiang-an Chen, Liangxing Jiang, Zhenming Xu, Qingsheng Liu (2018)
First-principles molecular dynamics study of ionic structure and transport properties of LiF-NaF-AlF3 molten saltChemical Physics Letters
-
Qiao Wang, Qingshan Zhu, Chuanlin Fan, Zhen Wang, Hong-zhong Li (2017)
Vaporization model of MgCl2–CaCl2 binary melts in fluidized bedChinese Journal of Chemical Engineering, 25
-
Bo Li, S. Dai, D. Jiang (2020)
Molecular dynamics simulations of structural and transport properties of molten NaCl-UCl3 using the polarizable-ion modelJournal of Molecular Liquids, 299
-
Kai Zhang, X. Lv, Run Huang, B. Song, Fei Xi (2014)
Preparation of High-Grade Titania Slag from Ilmenite-Bearing High Ca and Mg by Vacuum Smelting MethodMetallurgical and Materials Transactions B, 45
-
V. Manga, N. Swinteck, Stefan Bringuier, P. Lucas, P. Deymier, K. Muralidharan (2016)
Interplay between structure and transport properties of molten salt mixtures of ZnCl2-NaCl-KCl: A molecular dynamics study.The Journal of chemical physics, 144 9
-
Chao-Jen Li, Peiwen Li, Kai Wang, E. Molina (2014)
Survey of Properties of Key Single and Mixture Halide Salts for Potential Application as High Temperature Heat Transfer Fluids for Concentrated Solar Thermal Power Systems, 2
-
J. Dai, Wei Zhang, Cuilan Ren, Han Han, Xiaoxiang Guo, Qingnuan Li (2018)
Molecular dynamics investigation on the local structures and transport properties of uranium ion in LiCl-KCl molten saltJournal of Nuclear Materials
-
Xin Lv, A. Dong, Y. Dai, Jun Wang, D. Shu, Bao-de Sun (2017)
Temperature and concentration dependence of the physical properties and local structures of molten NaCl-KCl-LiCl mixturesJournal of Molecular Liquids, 229
-
Jia Wang, Ze Sun, G. Lu, Jianguo Yu (2014)
Molecular dynamics simulations of the local structures and transport coefficients of molten alkali chlorides.The journal of physical chemistry. B, 118 34
-
Energy Mater -
V. Wang, N. Xu, Jin Liu, G. Tang, W. Geng (2019)
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP codeComput. Phys. Commun., 267
-
Huang Run, Liu Pengsheng, X.-F. Qian, Jin-zhu Zhang (2016)
Comprehensive utilization of Panzhihua ilmenite concentrate by vacuum carbothermic reductionVacuum, 134
-
Liang Li, Fuxing Zhu, Pan Deng, Da-fu Zhang, Yao Jia, Kaihua Li, L. Kong, Dachun Liu (2021)
Behavior of magnesium impurity during carbochlorination of magnesium-bearing titanium slag in chloride mediaJournal of Materials Research and Technology
-
Wenshuo Liang, Jie Wu, Haiou Ni, G. Lu, Jianguo Yu (2020)
First-principles molecular dynamics simulations on the local structure and thermo-kinetic properties of molten magnesium chlorideJournal of Molecular Liquids, 298
-
Z. Rong, Gechuanqi Pan, Jianfeng Lu, Shule Liu, J. Ding, Weilong Wang, Duu-Jong Lee (2021)
Ab-initio molecular dynamics study on thermal property of NaCl–CaCl2 molten salt for high-temperature heat transfer and storageRenewable Energy, 163
-
A. Bengtson, H. Nam, S. Saha, R. Sakidja, D. Morgan (2014)
First-principles molecular dynamics modeling of the LiCl–KCl molten salt systemComputational Materials Science, 83
-
Jie Li, Guo Hui, Hong-liang Zhang, Li Tianshuang, Gong Yang (2019)
First-principles molecular dynamics simulation of the ionic structure and electronic properties of Na3AlF6 molten saltChemical Physics Letters
-
Lichan Du, Wenjun Xie, J. Ding, Jianfeng Lu, Xiaolan Wei, Weilong Wang (2019)
Molecular dynamics simulations of the thermodynamic properties and local structures on molten alkali carbonate Na2CO3International Journal of Heat and Mass Transfer
-
Jia Wang, Jie Wu, G. Lu, Jianguo Yu (2017)
Molecular dynamics study of the transport properties and local structures of molten alkali metal chlorides. Part III. Four binary systems LiCl-RbCl, LiCl-CsCl, NaCl-RbCl and NaCl-CsClJournal of Molecular Liquids, 238
-
Zhang G. (2017)
199Vacuum, 143
-
Guo-hua Zhang, H. Gou, Keng Wu, K. Chou (2017)
Carbothermic reduction of Panzhihua ilmenite in vacuumVacuum, 143
-
G. Lanaro, G. Patey (2015)
Molecular dynamics simulation of NaCl dissolution.The journal of physical chemistry. B, 119 11
-
Jia Song, Shuping Shi, Xuejiao Li, Liuming Yan (2017)
First-principles molecular dynamics modeling of UCl3 in LiCl-KCl eutecticJournal of Molecular Liquids, 234
-
J. Hafner (2008)
Ab‐initio simulations of materials using VASP: Density‐functional theory and beyondJournal of Computational Chemistry, 29
-
Guo Hui, Jie Li, Hong-liang Zhang, Jiawei Luo, Jingkun Wang, Chunling Mou, Shangyuan Wu, Zong Chuanxin (2020)
Study on micro-structure and transport properties of KF-NaF-AlF3-Al2O3 system by first-principles molecular dynamics simulationJournal of Fluorine Chemistry
-
D. Corradini, François-Xavier Coudert, R. Vuilleumier (2015)
Insight into the Li2CO3-K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics.The Journal of chemical physics, 144 10
-
Santanu Roy, Martin Brehm, Shobha Sharma, Fei Wu, D. Maltsev, Phillip Halstenberg, L. Gallington, S. Mahurin, S. Dai, A. Ivanov, C. Margulis, V. Bryantsev (2021)
Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.The journal of physical chemistry. B
-
Yun Ding (2019)
Ab initio molecular dynamics investigation on NaCl solution at diluted concentrationComputational and Theoretical Chemistry
-
Hiroshi Itô, Y. Hasegawa, Y. Ito (2001)
Densities of Eutectic Mixtures of Molten Alkali Chlorides below 673 KJournal of Chemical & Engineering Data, 46
-
Zhang K. (2013)
923Metall. Mater. Trans. B, 45
-
Bingyi Song, Na Xu, Wenlong Jiang, Bin Yang, Chen Xiumin, Bao-qiang Xu, Kong Lingxin, Dachun Liu, Yong-nian Dai (2016)
Study on azeotropic point of Pb-Sb alloys by ab-initio molecular dynamic simulation and vacuum distillationVacuum, 125
-
Bo Li, S. Dai, D. Jiang (2019)
First-principles molecular dynamics simulations of UCln-MgCl2 (n = 3, 4) molten salts.Physical chemistry chemical physics : PCCP
-
He-lin Fan, Dengfu Chen, Peng Liu, H. Duan, Yunwei Huang, M. Long, Tao Liu (2018)
Structural and transport properties of FeO-TiO 2 system through molecular dynamics simulationsJournal of Non-Crystalline Solids
-
K. Grjotheim, J. Holm, B. Lillebuen, H. Øye (1971)
Densities and excess molar volumes of binary and ternary melts of MgCl2, CaCl2 and AlkClTransactions of The Faraday Society, 67
-
Min Bu, Wenshuo Liang, G. Lu, Jianguo Yu (2020)
Static and dynamic ionic structure of molten CaCl2 via first-principles molecular dynamics simulationsIonics, 27
-
Bilyaminu Suleiman (2019)
University of Birmingham Fabrication of form stable NaCl-Al2O3 composite for thermal energy storage by cold sintering process -
M. Dixon, M. Gillan (1981)
Structure of molten alkali chloridesPhilosophical Magazine Part B, 43
- Publisher
- Wiley
- Copyright
- © 2023 Wiley‐VCH GmbH
- eISSN
- 2513-0390
- DOI
- 10.1002/adts.202200833
- Publisher site
- See Article on Publisher Site
Abstract
The carbochlorination in molten salt is an effective method for titanium extraction form low‐grade titanium slag with a high calcium and magnesium content. However, in industrial practice, the fluidity of molten salt will gradually decrease with the increase of CaCl2 content. It is important to elucidate the influencing mechanism of CaCl2 content on the microstructure and diffusion properties of molten salt for the rational selection of a molten salt system and clean utilization of titanium slag. In this study, the densities of molten salt systems with different CaCl2 contents are measured according to the Archimedes principle. Then, using the first‐principles molecular dynamics (FPMD) method, the ionic structure and transport properties of NaCl‐MgCl2‐CaCl2 ternary molten salt systems under different CaCl2 contents are qualitatively and quantitatively described by determining the partial radial distribution functions (PRDF), coordination number (CN), angular distribution functions (ADF), and diffusion coefficient (DC). The results show that with the addition of CaCl2, Ca2+ ion complexed with Cl− ion to form larger ionic clusters, which reduced the proportion of free Cl− ion and restricted the diffusion of Cl− ion.
Journal
Advanced Theory and Simulations – Wiley
Published: Apr 1, 2023
Keywords: first‐principles molecular dynamics; ionic structure; NaCl‐MgCl 2 ‐CaCl 2 ternary molten salt; transport properties