Keyphrases
ReaxFF
100%
Molecular Dynamics Simulation
71%
ReaxFF Reactive Force Field
68%
Reactive Molecular Dynamics
63%
Reactive Force Field
48%
Force Field
42%
ReaxFF Molecular Dynamics
39%
Molecular Dynamics Study
28%
Molecular Dynamics
20%
ReaxFF Force Field
19%
Graphene
16%
Mechanical Properties
16%
Density Functional Theory
15%
Silica
14%
ReaxFF Potential
13%
ReaxFF MD Simulation
13%
High Temperature
11%
Chemical Reaction
11%
Hydrocarbons
10%
Water Molecule
10%
Pyrolysis
10%
Thermal Decomposition
10%
Atomic Simulation
10%
Density Functional Calculations
10%
Training Set
9%
Atomistic Scale
9%
Carbon Nanotubes
9%
Gas Phase
9%
Dissociation
8%
Non-reactivity
8%
Force Field Parameters
8%
Condensed Phase
8%
Temperature Effect
8%
Hydrogen Peroxide
8%
Atomic Scale
7%
Atomistic Simulation
6%
Quantum Mechanics
6%
Multiscale Modeling
6%
Reactive Dynamics
6%
Electrolyte
6%
Low Temperature
6%
Amorphous Silica
5%
Rutile
5%
Reaction Mechanism
5%
Adsorption
5%
Equation of State
5%
Quantum Mechanical Calculations
5%
Energy Barrier
5%
Lithium
5%
Combustion
5%
Material Science
Density
52%
Oxidation Reaction
32%
Oxide Compound
29%
Graphene
28%
Silicon
18%
Silicon Dioxide
16%
Carbon Nanotube
13%
Monolayers
12%
Nanoparticle
11%
Lithium
11%
Nucleation
11%
Two-Dimensional Material
10%
Diffusivity
9%
Nanowire
8%
Film
8%
Carbon Dioxide
8%
Titanium Dioxide
7%
Catalysis
7%
Activation Energy
7%
Oxide Surface
7%
Carbon Fiber
6%
Grain Boundary
6%
Aluminum
6%
Molecular Simulation
6%
Metal Oxide
6%
Lithium Ion Battery
6%
MXene
6%
Ferroelectric Material
6%
Composite Material
6%
Boron Nitride
6%
Thin Films
5%
Platinum
5%
Metal-Organic Framework
5%
ZnO
5%
Explosive
5%
Desorption
5%
Anode
5%
Hydrogen Peroxide
5%
Zinc Oxide
5%
Engineering
Pyrolysis
9%
Energetics
8%
Surface Oxide
8%
Low-Temperature
8%
Graphene
7%
Carbon Nanotube
7%
Simulation Result
7%
Good Agreement
7%
Iron
6%
Oxygen Atom
6%
Nanoparticle
5%
Equations of State
5%
Elevated Temperature
5%
Experimental Result
5%
