Study of the Nanomechanics of CNTs under Tension by Molecular Dynamics Simulation Using Different Potentials

Table 1

Comparison of some parameters in Airebo potential by Stuart et al. [29] with those of Sinnott et al. [12] which were used by Liew et al. [13] in their simulation of CNTs during coupling Van der Waals interaction with Rebo [11, 31] potentials.

Parameters used for the carbon carbon Van der Waals interactions (excluding the spline coefficients)	Sinnott et al. [12]	Airebo potential Stuart et al. [29]	Units
𝜀CC	0.0042038	0.00284	ev
𝜀CH	—	0.00206	ev
𝜀HH	—	0.00150	ev
𝜎CC	3.37	3.4	Å
𝜎CH	—	3.025	Å
𝜎HH	—	2.65	Å
𝑟^𝐿𝐽minCC	2.28	3.4	Å
𝑟^𝐿𝐽mediumCC	3.40	—	Å
𝑟^𝐿𝐽maxCC	10	10	Å
𝑟^𝐿𝐽minCH	—	3.025	Å
𝑟^𝐿𝐽maxCH	—	3.396228	Å
𝑟^𝐿𝐽minHH	—	2.65	Å
𝑟^𝐿𝐽maxHH	—	2.975208	Å