Reactive wetting properties of TiO2 nanoparticles predicted by ab initio molecular dynamics simulations

Nanoscale ◽  
2016 ◽  
Vol 8 (27) ◽  
pp. 13385-13398 ◽  
Author(s):  
Erik G. Brandt ◽  
Lorenzo Agosta ◽  
Alexander P. Lyubartsev
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Tio2 Nanoparticles ◽  
Surface Defects ◽  
Ab Initio Molecular Dynamics ◽  
Reactive Wetting ◽  
Wetting Properties ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations reveal how surface defects control the water reactivity on small-sized TiO2 nanoparticles.

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

2005 ◽  
Vol 109 (42) ◽  
pp. 9419-9423 ◽  
Author(s):  
M. Kołaski ◽  
Han Myoung Lee ◽  
Chaeho Pak ◽  
M. Dupuis ◽  
Kwang S. Kim
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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