A novel empirical potential for high-temperature molecular dynamics simulation of ThO2 and MOX nuclear fuel crystals

2020 ◽  
Author(s):  
A. S. Boyarchenkov ◽  
K. A. Nekrasov ◽  
A. Ya. Kupryazhkin ◽  
Sanjeev K. Gupta
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Nuclear Fuel ◽  
Dynamics Simulation ◽  
Empirical Potential

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.

Molecular dynamics simulation of the pressure–volume–temperature data of xenon for a nuclear fuel

2008 ◽  
Vol 372 (1) ◽  
pp. 89-93 ◽  
Author(s):  
Jae-Yong Oh ◽  
Yang-Hyun Koo ◽  
Jin-Sik Cheon ◽  
Byung-Ho Lee ◽  
Dong-Seong Sohn
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Nuclear Fuel ◽  
Temperature Data ◽  
Dynamics Simulation

scholarly journals Molecular dynamics simulation of the evaporation of the surface wall of multi-wall carbon nanotubes at high temperature

2010 ◽  
Vol 59 (4) ◽  
pp. 2672
Author(s):  
Wang Wei ◽  
Zhang Kai-Wang ◽  
Meng Li-Jun ◽  
Li Zhong-Qiu ◽  
Zuo Xue-Yun ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Multi Wall Carbon Nanotubes

scholarly journals Molecular dynamics simulation of α-unsubstituted oligo-thiophenes: dependence of their high-temperature liquid-crystalline phase behaviour on molecular length

2019 ◽  
Vol 7 (32) ◽  
pp. 9984-9995 ◽  
Author(s):  
Flora D. Tsourtou ◽  
Stavros D. Peroukidis ◽  
Vlasis G. Mavrantzas
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Liquid Crystalline ◽  
Md Simulations ◽  
Phase Behaviour ◽  
Dynamics Simulation ◽  
Molecular Length ◽  
Temperature Liquid

Phase diagram of α-nT oligomers with n = 5–8 from the MD simulations.

Structural and Dynamic Approaches of Molten Salts by High Temperature Spectroscopies

1999 ◽  
Vol 54 (2) ◽  
pp. 162-166 ◽  
Author(s):  
C. Bessada ◽  
V. Lacassagne ◽  
D. Massiot ◽  
P. Florian ◽  
J.-P. Coutures ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molten Salts ◽  
Dynamics Simulation ◽  
Structural Description ◽  
Molten Aluminium

Abstract The combination of 27AI NMR expriments and Molecular Dynamics simulation confirms the exis-tence of penta-coordinated Aluminium in several molten aluminium oxides. In the case of fluoroalumi-nate molten salts, NMR and Raman spectroscopies provide complementary approaches leading to a structural description in term of AIF−4, AlF52-and AlF63−species.

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