Comparison of gels synthesized by controlled radical copolymerization and free radical copolymerization: molecular dynamics simulation.

The structures of gels synthesized by controlled radical copolymerization (CRP) and conventional free radical copolymerization (FRP) were studied by a coarse-grained molecular dynamics simulation. It was confirmed that the CRP gel has a larger number of elastically effective chains and fewer cyclic structures and entanglements than the FRP gel, , the network structure of the CRP gel is more uniform than that of the FRP gel. However, the difference in the shear modulus between the two gels was small due to the opposing changes in the number of elastically effective chains and that of entanglements.

Molecular simulation of structures and mechanical properties of nanocomposite networks consisting of disk-shaped particles and polymers.

We study the structures and the mechanical properties of nanocomposite networks consisting of disk-shaped particles and polymers by a coarse-grained molecular dynamics simulation. The disk-shaped particles and the polymers form tightly cross-linked network structures by the polymer adsorption on the disk-shaped particles and show high mechanical strength. We confirm the significance of the high polymerization degree for the large fracture elongations.