Investigation of Fluoroacidity in Molten Fluorides by the Combination of High Temperature NMR and Molecular Dynamics

2019 ◽  
Vol 33 (7) ◽  
pp. 159-165 ◽  
Author(s):  
Georges Moussaed ◽  
Mallory Gobet ◽  
Anne Laure Rollet ◽  
Vincent Sarou-Kanian ◽  
Mathieu Salanne ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molten Fluorides

Structure and Dynamics of Alkali and Alkaline Earth Molten Fluorides by High-Temperature NMR and Molecular Dynamics

2014 ◽  
pp. 235-241
Author(s):  
G. Moussaed ◽  
V. Sarou-Kanian ◽  
M. Gobet ◽  
M. Salanne ◽  
C. Simon ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Alkaline Earth ◽  
Structure And Dynamics ◽  
Molten Fluorides

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

A molecular dynamics study on using of naturally occurring polymers for structural stabilization of erythropoietin at high temperature

2021 ◽  
pp. 1-11
Author(s):  
Sanaz Kianipour ◽  
Mohabbat Ansari ◽  
Negin Farhadian ◽  
Sajad Moradi ◽  
Mohsen Shahlaei
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Structural Stabilization ◽  
Naturally Occurring

Modeling Carbon fiber oxidation under high temperature by ReaxFF based molecular dynamics simulation

2020 ◽  
Author(s):  
Linyuan Shi ◽  
Marina Sessim ◽  
Michael Tonks ◽  
Simon Phillpot
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Carbon Fiber ◽  
Dynamics Simulation

High-temperature molecular dynamics simulation of aragonite

2010 ◽  
Vol 22 (22) ◽  
pp. 225402 ◽  
Author(s):  
Akira Miyake ◽  
Jun Kawano
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation

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.

Sign in / Sign up

Export Citation Format

Share Document