The influence of chemical bonds formed between a single-walled carbon nanotube (CNT) and a polymer matrix upon the interface behavior has been studied through the development of an interfacial cohesive law. By using the interatomic potential directly, the tensile cohesive stress and cohesive energy for the interface with opening mode separation are expressed in terms of the area density of the carbon atoms of the CNT, the volume density of the polymer molecules, the material constants of the CNT and the polymer matrix, the parameters in the van der Waals potential, and the Brenner potential and the chemical bond density. This cohesive law avoids any phenomenological assumption between the normal traction and interface opening displacement. For a CNT in an infinite polymer, the shear cohesive stress vanishes, and the tensile cohesive stress depends only on the opening displacement. The cohesive properties, such as the total cohesive energy, have increased significantly, which results in a stronger interfacial bonding due to the creation of new chemical bonds at the interface. The developed cohesive law is useful to study the interaction between the CNT and the polymer, such as in CNT-reinforced composites.
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