Animations (size in MB)

• ReaxFF Reactive Force Field Simulations

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  Molybdenum/Molybdenum oxides
  • MoO2+ozone (2.8 MB)
  • MoO2surface (1.2 MB)
  • MoO3 crystal MD (2.2 MB)
  • Mo3O9-cluster catalyzing propene to acrolein conversion (2.3 MB)

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  Nickel/Nickel carbides
  • Ni+C20+C4 stage 2 (5.6 MB)
  • Ni+C20+C4 end (2.2 MB)
  • Buckyball polymerization catalyzed by 3 Ni-atoms
  • Azulene to naphthalene conversion catalyzed by Ni
  • Sulfur diffusion in Ni(fcc) during MD-heatup simulation (1150K to 1850K) (7.5 MB)

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  Platinum/Ruthenium
  • H2+O2--> H2O reaction catalyzed by Pt(111)surface: O2-bridge path
  • H2+O2--> H2O reaction catalyzed by Pt(111)surface: OOH path
  • MD-simulation (1000K) of H2+O2 on Pt(111)surface
  • MD-simulation (1000K) of H2+O2 on stepped Pt(111)surface
  • Ethene rearrangement to ethylidene on Pt(111)surface
  • Ozone reaction with Ru(111) surface
  • Pt-complex in ionic liquid (NPT-dynamics) (0.9 MB)

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  Silicon/silicon oxides
  • Crack propagation in H-terminated Si-slab;T=100K (4.9 MB)
  • 5000K-anneal simulation on silicon dioxide slab (2.9 MB)
  • Hydrolysis of unstrained Si-O-Si bond (2.4 MB)
  • Hydrolysis in strained Si-O-Si bond (1.5 MB)
  • Hydrazylisis in unstrained Si-O-Si bond (0.5 MB)
  • Surface formation in amorphous SiO2 (0.8 MB)

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  Titanium oxides
  • Formate reaction path on rutile surface (2.2 MB)

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    Nanotubes
    • Buckyball/nanotube impact 6km/sec (1.6 MB)
    • Buckyball/nanotube impact 9km/sec (1.9 MB)
    • 17_0 Nanotube failure (0.33 MB)
    • H2+O2-->H2O reaction inside nanotube (by Luzheng Zhang) (2.8 MB)
    • Shock simulation on N20-filled nanotubes (1.6 MB)
    • NVT-heatup simulation on N20 (10.6 MB)
    • Inversion of 10_10 nanotube (2.3 MB)
    • 10_10 nanotube hitting wall at 4km/sec (1.3 MB)

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    Magnesium hydride/fluoride/oxide
    • H2-generation during heatup of a Mg123H246 nanoparticle (2.5 MB)
    • Fluorination of a Mg-particle (by Sam Cheung) (3.2 MB)
    • Mg-catalyzed hydrolysis of diphosphate (1.5 MB)

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    Others
    • RDX+O2 vapour at T=500K (4.6 MB)
    • RDX/AlxOy/Al NVE-simulation (4.0 MB)
    • Ring closure in isorenieratene (1.4 MB)
    • Shock-induced RDX reaction (1.6 MB)
    • 20 km/sec piston-driven D2-compression (1.3 MB)
    • H3O+ induced ring opening in sugar (0.4 MB)

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• Cellular automaton simulations

  • Meniscus formation in 3-phase system (1.8 MB)
  • 4-phase system 300K (0.04 MB)
  • 4-phase system 200K (1.6 MB)
  • 4-phase system 100K (1.8 MB)
  • Flow through porous rock with polars (0.06 MB)
  • Flow through porous rock without polars (0.06 MB)

Last modified: Sep 28, 2005