ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst

Keyphrases

• Monte Carlo 100%
• ReaxFF 100%
• Dynamic Applications 100%
• M1 Phase 100%
• Reactive Dynamics 100%
• Multi-metal Oxide 66%
• Metal Oxide Catalyst 66%
• Crystallographic Sites 66%
• Propane 33%
• Oxides 33%
• Active Sites 33%
• Chemical Reaction 33%
• X-ray Analysis 33%
• Chemical Mechanism 33%
• Local Environment 33%
• Heptagonal 33%
• Polymer Materials 33%
• Reaction Steps 33%
• Computational Approach 33%
• Interlayer Bonding 33%
• Ordered Structure 33%
• Atomistic Structure 33%
• Actual Distribution 33%
• Acrylonitrile 33%
• Active Systems 33%
• M2 Phase 33%

Chemistry

• Energetics 100%
• Metal Oxide 100%
• X-Ray Spectroscopy 50%
• Monomer 50%
• Reaction Step 50%
• Acrylonitrile 50%

Material Science

• Metal Oxide 100%
• Oxide Compound 50%
• X Ray Analysis 50%