Table 1. Comparison of Different Molecular Modeling Techniques.

molecular modeling techniques	merit	limitations
DFT	• more accurate calculation based on the electronic state	• high computational cost
	• capable of simulating:	• small simulation size
	- charge polarization/transfer	• incapable of calculating dynamic properties
	- bond formation/cleavage	• incapable of including temperature effect (all simulations are performed at 0 K)
	- electronic-based properties, e.g., band structure, DOS, etc.
	- chemical reactions
	- transition state
AIMD	• includes finite temperature effect in DFT calculations	• high computational cost
		• small simulation size
QM/MM	• takes advantage of both DFT and MM methods	• complexity in the implementation, especially at QM-MM boundary region
	• suitable for larger systems
ReaxFF	• includes charge polarization to the classical force field	• force field availability and transferability
	• adds bond formation/cleavage simulation into MD	• shorter time- and length scales than MD
MD	• includes the effect of temperature, pressure, volume, etc. in the simulations	• incapable of simulating chemical reactions and bond formation/cleavage
	• larger time (up to μs) and length (up to μm) scale	• lower accuracy compared to DFT calculations
	• capable of calculating:	• accuracy and feasibility depend on the availability of proper force fields
	- dynamic properties, e.g. wettability, diffusion, etc.
	- thermodynamic properties