Molecular dynamics simulation of O2 sticking on Pt(111) using the ab initio based ReaxFF reactive force field

2010 ◽  
Vol 133 (8) ◽  
pp. 084703 ◽  
Author(s):  
Paolo Valentini ◽  
Thomas E. Schwartzentruber ◽  
Ioana Cozmuta
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Force Field ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field

Molecular dynamics simulation of Al–SiO2 sandwich nanostructure melting and low-temperature energetic reaction behavior

RSC Advances ◽  
2016 ◽  
Vol 6 (64) ◽  
pp. 59313-59318 ◽  
Author(s):  
Jinping Zhang ◽  
Yubing Si ◽  
Can Leng ◽  
Baocheng Yang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Low Temperature ◽  
Force Field ◽  
Melting Temperature ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaction Behavior

The heating and low temperature thermite reactions of the Al/SiO2 sandwich nanostructure are investigated by MD simulations in combination with the reactive force field. The results show that the melting temperature of this structure is ∼1400 K.

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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