Water on Titanium Dioxide Surface: A Revisiting by Reactive Molecular Dynamics Simulations

Langmuir ◽  
2014 ◽  
Vol 30 (49) ◽  
pp. 14832-14840 ◽  
Author(s):  
Liangliang Huang ◽  
Keith E. Gubbins ◽  
Licheng Li ◽  
Xiaohua Lu
Keyword(s):  
Molecular Dynamics ◽  
Titanium Dioxide ◽  
Molecular Dynamics Simulations ◽  
Reactive Molecular Dynamics ◽  
Titanium Dioxide Surface ◽  
Dynamics Simulations

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.

scholarly journals Atomistic investigation into the mechanical behaviour of crystalline and amorphous TiO2 nanotubes

RSC Advances ◽  
2016 ◽  
Vol 6 (33) ◽  
pp. 28121-28129 ◽  
Author(s):  
Yanan Xu ◽  
Mingchao Wang ◽  
Ning Hu ◽  
John Bell ◽  
Cheng Yan
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Titanium Dioxide ◽  
Molecular Dynamics Simulations ◽  
Mechanical Behaviour ◽  
Tio2 Nanotubes ◽  
Amorphous Tio2 ◽  
Dynamics Simulations

The mechanical properties of titanium dioxide (TiO2) nanotubes are studied based on molecular dynamics simulations.

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