Ab initio neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT

Physics & Astronomy

• trinitrotoluene 81%
• thermal decomposition 67%
• molecular dynamics 25%
• simulation 23%
• crystals 21%
• energy 18%
• molecules 14%
• nitrogen dioxide 11%
• detonation 9%
• hydrogen bonds 9%
• preserving 8%
• safety 8%
• stimuli 8%
• thermal stability 7%
• potential energy 7%
• buffers 7%
• density functional theory 6%
• decomposition 6%
• temperature 5%
• sensitivity 5%

Medicine & Life Sciences

• Trinitrotoluene 100%
• Molecular Dynamics Simulation 54%
• Hot Temperature 47%
• hexanitrohexaazaisowurzitane 31%
• 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaaza-isowurtzitane 29%
• Temperature 26%
• Density Functional Theory 21%
• Nitrogen Dioxide 17%
• Hydrogen Bonding 14%
• Safety 7%

Chemical Compounds

• CL-20 91%
• Pyrolysis 42%
• Energy 28%
• Molecular Dynamics 12%
• Detonation 10%
• Nitrogen Dioxide 10%
• Crystal System 9%
• Reaction Path 9%
• Chain Reaction 8%
• Potential Energy Surface 8%
• Safety 7%
• Thermal Stability 5%
• Decomposition 5%
• Density Functional Theory 5%
• Hydrogen Bond 5%