Multi-step mechanism of carbonization in templated polyacrylonitrile derived fibers: ReaxFF model uncovers origins of graphite alignment

Keyphrases

• Graphite 100%
• ReaxFF 100%
• Polyacrylonitrile 100%
• Carbonization 100%
• Atomistic Simulation 50%
• In Situ 50%
• Diffraction Data 50%
• Strong Interaction 50%
• Nanotubes 50%
• Structure Formation 50%
• Double-walled Carbon Nanotubes (DWCNTs) 50%
• Chemisorption 50%
• Graphite Nanoplatelets 50%
• Electron Diffraction 50%
• Carbon Fiber 50%
• Aligned Structure 50%
• Fiber Mechanical Properties 50%
• Physisorption 50%
• Atomistic Mechanism 50%
• ReaxFF MD 50%
• Carbon Structure 50%
• Carbon Graphite 50%
• Carbonization Temperature 50%

Material Science

• Carbon Fiber 100%
• Nanotubes 100%
• Chemisorption 100%
• Electron Diffraction 100%
• Surface (Surface Science) 100%
• Carbon Nanotubes 100%
• Nanoparticle 100%

Chemical Engineering

• Carbon Fiber 33%