Challenges of the Modeling Methods for Investigating the Interaction between the CNT and the Surrounding Polymer

Table 1

Conducted molecular dynamics modeling of interaction between the CNT and the polymer.

Researcher(s)	Year	Reinforcement	Matrix	Simulation size	Simulation setup	Conclusion	Shortcomings/; advantages
Liao and Li [6]	2001	SWNT and DWNT	One chain of 2 to 80 mer polystyrene	20 Å long; CNT	Pullout without cross-link between CNTs and matrix	Full-atom and nonbond interaction. Pullout shear strength of 160 MPa	More accurate while limited to small size
Frankland et al. [7]	2002	53 Å long (10, 10) SWNT	178 chains of 42 mer polyethylene	53 Å long SWNT	Pullout for both crystalline and amorphous polymer	An order of magnitude increase in shear strength with less than 1% cross-link between SWNT polymer	Close to the actual situation, limited to small scale
Wong et al. [8]	2003	SWNT	Epoxy, polystyrene	31 Å long; CNT	Ununiformed SWNT with two different diameters.	Local nonuniformity of CNT and mismatch of the coefficients of thermal expansions lead to high interfacial shear stress	New aspect for analyzing the enhanced effect
Chen et al. [9]	2008	49.19 Å long (10, 10) SWNT	One chain of 10 mer polyphenylacetylene	49.19 Å CNT with Single polymer chain	SWNTs with different chirality	Strongest adhesion for armchair-type SWNT	Clear analysis but the size is too small
Xu and Buehler [10]	2009	(10, 10) SWNT	Polyethylene, various chain lengths	25 to 75 nm long CNT	Overlapped SWNTs with or without polymers	The thermal resistance of CNT junctions can be significantly improved through modifying the molecular structure at the interface	New idea with full-atom analysis, heavy calculations
Liu et al. [11]	2011	(10, 10) SWNT	EPON 862 and EPI-CURE curing agent	4.6 nm × 4.6 nm × 6.3 nm	SWNT pullout test is preformed by MD method, then the shear strength is applied to a micromechanical damping model	The increased interface shear strength can either enhance or reduce the damping stability of the composite	Useful method to determine the parameters for multiscale hierarchical model
Rahmat and Hubert [12]	2012	52.69 Å (10, 0) SWNT	9 Chains of 32 mer PMMA	Varied	Introduction and pullout test with optimized simulation phases	Interfacial binding energy of 0.39 kcal/mol Å^2 for no covalent interaction	Common MD simulation.
Zhang et al. [13]	2013	59.03 Å long armchair (5, 5)	Chain length of 20, 40, 60	59.03 Å long SWNT	Varying the dispersion angle of two neighbouring SWNTs	Dispersion angle of polymer wrapped SWNTs dominates the load transfer	United atom (UA) method, can apply to large scale