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ReaxFF Simulations of O2/O/H2O Collisions with Si9 Cluster: Insights and Comparisons

This research explores the accuracy of the ReaxFF Si/O/H force field through simulations of O2, O, and H2O collisions with a Si9 cluster. Using molecular dynamics (MD) under NVE ensemble conditions, we equilibrated the Si9 cluster at 300K and directed O2, O, and H2O molecules towards it with an initial kinetic energy of 0.6 eV. The findings indicate that O2 and O impacts significantly reorganize the Si-cluster due to localized heating. The method's limitations and potential for further exploration with different energies and angles are also discussed.

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ReaxFF Simulations of O2/O/H2O Collisions with Si9 Cluster: Insights and Comparisons

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  1. PENNSTATE Department of Mechanical and Nuclear Engineering ReaxFF simulations of O2/O/H2O collisions with a Si9 cluster A.Rahnamoun and A.C.T. van Duin Department of Mechanical and Nuclear Engineering Pennsylvania State University AFOSR/Tight project teleconference, November 5 2012

  2. Motivation • To evaluate the accuracy of the ReaxFF Si/O/H force field we plan to compare ReaxFF and DFT/MD trajectories for O2, O and H2O collision with small silicon clusters • Procedure • Si9 cluster was equilibrated at T=300K • O2, O and H2O molecules were put close to the Si9 cluster and equilibrated under center of mass constraints to provide continuous MD-simulations where we can very clearly see the collision from the potential energy vs. time-graphs • O2 , O and H2O molecules were directed towards Si9 clusters with an initial kinetic energy of about 0.6eV • Simulations were performed using an NVE-ensemble • 5 ps simulations

  3. H2O-Si9 collision

  4. O2-Si9 collision

  5. O-Si9 collision

  6. Conclusions • O2 and O impacts cause significant re-organization of Si-cluster due to local exothermic heating • ReaxFF simulations take about 1 minute • The simulations can be repeated at different impact angles and energies • The simulations can be repeated for SiO clusters • Limitations of DFT/MD for these simulations?

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