Development of a ReaxFF reactive force field for titanium dioxide/water systems

Keyphrases

• Rutile 100%
• ReaxFF Reactive Force Field 100%
• Water System 100%
• ReaxFF 100%
• Quantum Mechanical 60%
• Training Set 60%
• Bulk Crystal 20%
• Binding Energy 20%
• Small Clusters 20%
• Surface Energy 20%
• DFT Calculations 20%
• Anatase 20%
• Energy Related 20%
• Energy Surface 20%
• Model Configuration 20%
• ReaxFF Force Field 20%
• Molecular Clusters 20%
• Bond Dissociation Energy 20%
• H-systems 20%
• (110) Surface 20%
• Bulk Modulus 20%
• Heat of Formation 20%
• Periodic Systems 20%
• Force Field Parameters 20%
• Brookite 20%
• H2 Dissociation 20%
• Water-binding 20%
• Cluster System 20%
• Water Dissociation 20%
• Experimental Crystal Structure 20%

Chemistry

• Density Functional Theory 100%
• Titanium Dioxide 100%
• Energetics 66%
• Dissociation Energy 66%
• Monolayer 33%
• Binding Energy 33%
• Molecular Dynamics 33%
• Energy Barrier 33%
• Crystal Structure 33%
• Enthalpy of Formation 33%
• Molecular Cluster 33%
• Interfacial Energy 33%
• Bulk Modulus 33%