Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene

Keyphrases

• Fullerene 100%
• Thermal Fragmentation 100%
• ReaxFF Potential 100%
• Condensed Phase 100%
• Graphite 66%
• Density Functional Theory 66%
• Diamond 50%
• Reactive Potential 16%
• Molecular Dynamics Simulation 16%
• Soot 16%
• Decay Rate 16%
• Ablation 16%
• Activation Energy 16%
• Equation of State 16%
• Defects in Graphene 16%
• Carbon Atom 16%
• Temperature Rise 16%
• Energy Barrier 16%
• Exponential Function 16%
• Giant Fullerenes 16%
• Formation Energy 16%
• Amorphous Phase 16%
• ReaxFF 16%
• Energy Difference 16%
• Incandescence 16%
• Coal Pyrolysis 16%
• Carbon-based 16%
• Arrhenius Equation 16%
• Rocket Nozzle 16%
• Atomization Energy 16%
• Loss Probability 16%
• Space Materials 16%
• Chemical Modeling 16%
• Large Fragment 16%
• Stone-Wales Transformation 16%

Chemistry

• Condensed Phase 100%
• Fullerene 100%
• Density Functional Theory 80%
• Chemistry 20%
• Reaction Activation Energy 20%
• Energy Barrier 20%
• Graphene 20%
• Carbon Atom 20%
• Pyrolysis 20%
• Point Group Ih 20%
• Enthalpy of Atomization 20%
• formation 20%
• Equations of State 20%
• Molecular Dynamics Simulation 20%