Table 1: Conducted molecular dynamics modeling of interaction between the CNT and the polymer.

Researcher(s)YearReinforcementMatrixSimulation sizeSimulation setupConclusionShortcomings/
advantages

Liao and Li [6]2001SWNT and DWNTOne chain of 2 to 80 mer polystyrene20  long
CNT
Pullout without cross-link between CNTs and matrixFull-atom and nonbond interaction. Pullout shear strength of 160 MPaMore accurate while limited to small size

Frankland et al. [7]200253  long (10, 10) SWNT178 chains of 42 mer polyethylene53  long SWNTPullout for both crystalline and amorphous polymerAn order of magnitude increase in shear strength with less than 1% cross-link between SWNT polymerClose to the actual situation, limited to small scale

Wong et al. [8]2003SWNTEpoxy, polystyrene31  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 stressNew aspect for analyzing the enhanced effect

Chen et al. [9]200849.19  long (10, 10) SWNTOne chain of 10 mer polyphenylacetylene49.19  CNT with Single polymer chainSWNTs with different chiralityStrongest adhesion for armchair-type SWNTClear analysis but the size is too small

Xu and Buehler [10]2009(10, 10) SWNTPolyethylene, various chain lengths25 to 75 nm long CNTOverlapped SWNTs with or without polymersThe thermal resistance of CNT junctions can be significantly improved through modifying the molecular structure at the interfaceNew idea with full-atom analysis, heavy calculations

Liu et al. [11]2011(10, 10) SWNTEPON 862 and EPI-CURE curing agent4.6 nm × 4.6 nm × 6.3 nmSWNT pullout test is preformed by MD method, then the shear strength is applied to a micromechanical damping modelThe increased interface shear strength can either enhance or reduce the damping stability of the compositeUseful method to determine the parameters for multiscale hierarchical model

Rahmat and Hubert [12]201252.69  (10, 0) SWNT9 Chains of 32 mer PMMAVariedIntroduction and pullout test with optimized simulation phasesInterfacial binding energy of 0.39 kcal/mol  for no covalent interactionCommon MD simulation.

Zhang et al. [13]201359.03  long armchair (5, 5)Chain length of 20, 40, 6059.03  long SWNTVarying the dispersion angle of two neighbouring SWNTsDispersion angle of polymer wrapped SWNTs dominates the load transferUnited atom (UA) method, can apply to large scale