Keyphrases
Hydrocarbons
100%
Molecular Dynamics Simulation
100%
ReaxFF Reactive Force Field
100%
Hydrocarbon Oxidation
100%
ReaxFF
80%
Propene
80%
O-xylene
80%
Methane
60%
Benzene
40%
Quantum Mechanics
40%
Training Set
40%
Initiation Reaction
40%
Methyl
20%
Molecular Oxygen
20%
Transition State
20%
C-H Bond
20%
Reaction Pathway
20%
Bond Strength
20%
Formaldehyde
20%
Hydrogen Abstraction
20%
Mechanics-based
20%
Fuel-lean
20%
Radical Species
20%
ReaxFF Potential
20%
Parameter Optimization
20%
Reactivity Trends
20%
Chemical Reactivity
20%
Complete Oxidation
20%
Methane Oxidation
20%
Fuel-rich
20%
Force Field Parameters
20%
Initial Event
20%
Chemical Intuition
20%
Gas-phase Oxidation
20%
Combustion Model
20%
Hydroperoxyl Radical
20%
Chemical Injury
20%
High-temperature Gas
20%
Field Training
20%
Atomistic Modeling
20%
Hydrocarbon Radicals
20%
Lean Conditions
20%
Chemistry
Molecular Dynamics
100%
Methane
100%
Propene
100%
Oxidation of Hydrocarbons
100%
Hydrogen
50%
Quantum Theory
50%
Benzene
50%
Chemistry
25%
Dioxygen
25%
Transition State
25%
Dissociation Energy
25%
Chemical Reactivity
25%
Hydroperoxyl
25%
Chemical Engineering
Propylene
100%
Molecular Oxygen
25%
Carbon Dioxide
25%