Ab-initio molecular dynamics study on thermal property of NaCl–CaCl2 molten salt for high-temperature heat transfer and storage

2021 ◽  
Vol 163 ◽  
pp. 579-588
Author(s):  
Zhenzhou Rong ◽  
Gechuanqi Pan ◽  
Jianfeng Lu ◽  
Shule Liu ◽  
Jing Ding ◽  
...  
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
High Temperature ◽  
Thermal Property ◽  
Ab Initio ◽  
Molten Salt ◽  
Ab Initio Molecular Dynamics ◽  
Temperature Heat ◽  
And Storage

scholarly journals Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

Materials ◽  
2021 ◽  
Vol 14 (18) ◽  
pp. 5206
Author(s):  
Dmitry Bocharov ◽  
Inga Pudza ◽  
Konstantin Klementiev ◽  
Matthias Krack ◽  
Alexei Kuzmin
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Mean Square ◽  
Structural Anisotropy ◽  
X Ray ◽  
Temperature Dependences ◽  
Dynamics Simulations ◽  
X Ray Absorption

Wurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the c axis, which affects its lattice dynamics and represents a difficulty for its accurate description using classical models of interatomic interactions. In this study, ab initio molecular dynamics (AIMD) was employed to simulate a bulk w-ZnO phase in the NpT ensemble in the high-temperature range from 300 K to 1200 K. The results of the simulations were validated by comparison with the experimental Zn K-edge extended X-ray absorption fine structure (EXAFS) spectra and known diffraction data. AIMD NpT simulations reproduced well the thermal expansion of the lattice, and the pronounced anharmonicity of Zn–O bonding was observed above 600 K. The values of mean-square relative displacements and mean-square displacements for Zn–O and Zn–Zn atom pairs were obtained as a function of interatomic distance and temperature. They were used to calculate the characteristic Einstein temperatures. The temperature dependences of the O–Zn–O and Zn–O–Zn bond angle distributions were also determined.

Effect of anion reorientation on proton mobility in the solid acids family CsHyXO4 (X = S, P, Se, y = 1, 2) from ab initio molecular dynamics simulations

2020 ◽  
Vol 22 (19) ◽  
pp. 10738-10752 ◽  
Author(s):  
Christian Dreßler ◽  
Daniel Sebastiani
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Proton Transfer ◽  
Ab Initio ◽  
Solid Acids ◽  
Ab Initio Molecular Dynamics ◽  
Proton Mobility ◽  
Transfer Rates ◽  
High Proton ◽  
Dynamics Simulations

The high temperature phases of the solid acids CsHSeO4, CsHSO4 and CsH2PO4 show extraordinary high proton conductivities, which are enabled by the interplay of high proton transfer rates and frequent anion reorientation.

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