| 초록 |
Diffusion and molecular interactions of flame retardants (FRs) in polycarbonate melts are studied using molecular dynamics simulations. FRs have been added to most commodity polymer materials to prevent a fire thus protecting life and properties. Most FRs developed so far are, however, harmful chemicals, which is why it is essential developing new FRs that are safe and efficient. In order to develop such a new FR, it is necessary to understand the behavior of FRs in polymer melts at a molecular level, especially the diffusion and molecular interactions. For example, if FRs diffuse fast at a room temperature and are easily released from the melts, FRs become threat to the human health. On the other hand, if FRs diffuse too slowly at an ignition temperature, its performance should be hampered tremendously. We report an atomistic molecular simulation study for a few kinds of FRs in polycarbonate melts and discuss the effect of FRs’ structure on the diffusion and molecular interactions. |
