A Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of NiO Reduction in H2 Environments

We developed a reactive force field (ReaxFF) for nickel/oxygen interactions, which was specifically tailored toward molecular dynamics (MD) simulations of NiO reduction in H2 environments. The developed force field demonstrated significantly improved temperature stability compared to our previous ni...

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Bibliographische Detailangaben

Hauptverfasser:	Oberhoffer, Simon, Iskandarov, Albert M, Umeno, Yoshitaka
Format:	Tagungsbericht
Sprache:	eng
Online-Zugang:	Volltext
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