Thermomechanical Properties and Deformation of Coarse-Grained Models of Hard/Soft Block Copolymers
Zhiwei Cui (), Catherine Brinson (Northwestern University)
Soft Materials and Structures
Wed 1:30 - 2:50
Barus-Holley 158
In this talk, we present the investigation of the enhancement mechanism of the mechanical properties for hard/soft block copolymers by using molecular dynamics simulations at various temperatures. A coarse-grained approach is adopted to study sufficiently generic models. Our numerical experiments demonstrate that the non-bond potential plays a more significant role in mechanical properties compared to the bond potential. This finding serves as the footstone to build up the hard/soft materials. To elaborate the effect of the hard segments, four copolymers with different concentrations and energy factors that describe the interaction between hard beads are conducted. Simulation results prove that the mechanical performances of the system with large attractive force and small concentration of hard segments could be improved dramatically in conjunction with a moderate increment of glass transition temperature. In particular, the energy factor shows a larger influence in determining the microphase separation as well as the morphology of hard domains. These observations are believed to provide design guidelines for polymeric materials in engineering practice.