Species.out in reax/c


I am using reax/c to model Nickel/Water. I expect in the output file “species.out” to see nickel compositions (NixOy or etc.) after a while. But even at the end of simulation (150 ps) I just can see a big cluster of Ni/O/H (H87O170Ni1372). Could you please let me know your idea about it.

I have attached my input file, output file and a snapshot of the result (from VMD) at the end of simulation.

Thank you in advance,


in.Nirun (1.71 KB)

species.out (203 KB)

NiWater_150ps .jpg

Looking at your VMD image, you can see the H2O is penetrating the surface of the Ni and probably reacting with it.

In the species.out file, at timestep 592018 you have 2 H2O2Ni then again at 595018. At timestep 600018 you have one H3O2Ni. At time steps 669018 and 670018 you have HO2Ni. At timestep 684018 you have H2O2Ni. There are many more…

Did you look at the species.out file?

At this low of a temperature for this short of a simulation time you will not see much activity.

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