Table 1 Young’s Modulus and the tensile strength for SWCNTs, crystalline syndiotactic PAN, Iβ cellulose, and γ-iron (representative of steels) according to experimental measurements and molecular dynamics simulations with IFF-R, PCFF and ReaxFF (refs. ^74,75,76)

	SWCNT		PAN		Cellulose Iβ (PCFF-R)		γ-Iron, [111] direction^c
	Modulus (GPa)	Strength (GPa)	Modulus (GPa)	Strength (GPa)	Modulus (GPa)	Strength (GPa)	Modulus (GPa)	Strength (GPa)
Experiment	1007 ± 118^a	121.6 ± 22^a	172 ± 10 (DFT)	N/A	150 ± 5.0¹¹¹	4–10⁶⁵	210 ± 10⁷⁰	13.1 ± 1.5⁶⁶
IFF-R (or PCFF-R)	1001 ± 15	115 ± 1.5	168 ± 9.0	18.5 ± 2.0	120 ± 1.0	12.7 ± 1.5	237 ± 20	14.5 ± 1.1
IFF-R dev to expt (%)	-1 ± 12	-5 ± 19	-2 ± 6	NA	-20 ± 3	+81 ± 43	+13 ± 5	+11 ± 11
ReaxFF^b	752 ± 8.0	173 ± 2.0	219 ± 6.0	29 ± 2.0	131 ± 4.0	14.1 ± 2.0	4627 ± 12.0	35 ± 5.0
ReaxFF dev to expt (%)	-25 ± 12	+42 ± 19	+27 ± 6	NA	-13 ± 3	+101 ± 43	+2100 ± 5	+169 ± 11

^a From tensile testing of a 2.1 nm CNT using a micro/nanoscale material testing system (ref. ⁶⁷).
^b Using the ReaxFF parameter set from Liu et al. (ref. ⁷⁶) for SWCNTs, PAN, cellulose and from Islam et al. (ref. ⁷⁵) for iron. Values may change for a different ReaxFF parameter set.
^c Experimental data for γ-iron are similar to the mechanical properties of steel^112,113. The [111] crystallographic direction was used, i.e., vertical to the (111) plane.
The mechanical properties are reported in the alignment direction of CNTs and polymers, and the models are representative of different materials classes, including ceramics, polymers, biopolymers, and metals

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