Site Stability on Cobalt Nanoparticles: A Molecular Dynamics ReaxFF Reactive Force Field Study

2014 ◽  
Vol 118 (13) ◽  
pp. 6882-6886 ◽  
Author(s):  
Xue-Qing Zhang ◽  
Eldhose Iype ◽  
Silvia V. Nedea ◽  
Antonius P. J. Jansen ◽  
Bartłomiej M. Szyja ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Field Study ◽  
Cobalt Nanoparticles ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field

ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces

2013 ◽  
Vol 117 (20) ◽  
pp. 10558-10572 ◽  
Author(s):  
Muralikrishna Raju ◽  
Sung-Yup Kim ◽  
Adri C. T. van Duin ◽  
Kristen A. Fichthorn
Keyword(s):  
Force Field ◽  
Field Study ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field

A Reactive Force Field Molecular Dynamics Simulation Study of Corrosion of Nickel

2012 ◽  
Vol 323-325 ◽  
pp. 139-145 ◽  
Author(s):  
O. Assowe ◽  
Olivier Politano ◽  
Vincent Vignal ◽  
Patrick Arnoux ◽  
B. Diawara
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Water Layer ◽  
Dynamics Simulation ◽  
Nickel Surface ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field ◽  
Single Water Molecule ◽  
Hydrocarbon Chemistry

The interaction of water molecules on a nickel surface was studied using ReaxFF (reactive force field) molecular dynamics.This approach was originally developed by van Duinet al.to study the hydrocarbon chemistry and the catalytic properties of organic compounds. To our knowledge, this method has not been used to study the corrosion processes of nickel exposed to water, which is what we set out to achieve in the present investigation. To do so, calculations were first performed using ReaxFF in order to reproduce certain well-known properties of pure nickel and nickel-water systems. This allowed us to study the adsorption of a single water molecule interacting with an optimized nickel surface. We also investigated the interaction of 405 molecules of water (ρ=0.99 g.cm-3) on the (100), (110) and (111) surfaces of a single crystal of nickel at 300 K. The results show that a water bilayer is adsorbed on nickel surfaces: the first water layer is directly bonded to the surface, whereas the molecules in the first and second layers are held together by hydrogen bonds.

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