Table 1.

LJ potential parameters for different atoms.

Atom Type	Energy Constant ε (kcal/mol)	Distance Constant σ (Å)
carbon atom in Gr	0.064	4.01
aromatic carbon	0.064	4.01
aliphatic carbon	0.054	4.01
nitrogen atom	0.065	4.07
oxygen atom	0.24	3.535
hydrogen atoms attached to carbon	0.02	2.995
hydrogen atoms attached to oxygen	0.013	1.098