Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide

Keyphrases

• Chemical Injury 100%
• Condensed Phase 100%
• Thermal Initiation 100%
• Cook-off 100%
• Atomic Simulation 100%
• Reaction Products 66%
• Quantum Mechanics 66%
• Unimolecular 66%
• Unimolecular Decomposition 66%
• Transition State 33%
• Aldehydes 33%
• Molecular Dynamics Simulation 33%
• Molecular Dynamics 33%
• Acetone 33%
• Ether 33%
• Ketones 33%
• Detonation 33%
• Intermediate State 33%
• Primary Response 33%
• Initial Reaction 33%
• Entropy-driven 33%
• Relative Energy 33%
• Small Hydrocarbons 33%
• Product State 33%
• Secondary Reaction 33%
• ReaxFF 33%
• ReaxFF Reactive Force Field 33%
• Enthalpy-driven 33%
• Energy-neutral 33%
• Initiation Temperature 33%
• Small Alcohols 33%

Chemistry

• Condensed Phase 100%
• Molecular Dynamics 66%
• Quantum Mechanics 66%
• Transition State 33%
• Ketones 33%
• Enthalpy 33%