Molecular simulations of deformation and fracture processes of crystalline polymers

Molecular technology to understand deformation and fracture processes of polymers based on molecular theory is essential to increase their toughness and durability for the safety and save resources in prolonged use. Whereas the deformation and fracture processes of homogenous structures such as glassy or rubbery polymers can be simulated by coarse-grained model, to reveal the dynamics of crystalline polymers by molecular simulations is one of the big challenges because the atomic information is required to model their inhomogeneous structures. This chapter reviews molecular simulations on the deformation and fracture processes of crystalline polymers. By molecular simulations, crystallization of amorphous layers, generation of voids in amorphous layers, and fragmentation of crystalline layers during the stretching are observed. The molecular simulations reveal the importance of tie chains and chain ends on the mechanical properties, and show the effectiveness to reveal the deformation and fracture processes of crystalline polymers on a molecular scale. ©