scholarly journals Systematic approach for wettability prediction using molecular dynamics simulations

Soft Matter ◽  
2020 ◽  
Vol 16 (17) ◽  
pp. 4299-4310 ◽  
Author(s):  
Ahmed Jarray ◽  
Herman Wijshoff ◽  
Jurriaan A. Luiken ◽  
Wouter K. den Otter
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Systematic Approach ◽  
Efficient Approach ◽  
Wetting Properties ◽  
Fast Screening ◽  
Dynamics Simulations

An efficient approach for fast screening of liquids in terms of their wetting properties.

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.

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