Molecular dynamics simulation for chlorinated butyl rubber composite reinforced by dendritic amino-terminated aromatic polyamide

In this study, we explore the application of dendrimers in damping modification of chlorinated butyl rubber (CIIR) through molecular dynamics simulation. The dendrimer is dendritic polyamide G2 with polar end groups. The results showed that the composite with 9-equivalent of G2 exhibited significant damping characteristics. The small difference of solubility indicates that G2 had good compatibility with CIIR. The cohesive energy density and bonding energy are improved. Under the same external force, the hydrogen bond consumes more energy. Besides, the maximum free volume fraction also decreased. The molecular chains of G2/CIIR (9/91) were closer. Thus, the internal friction increased and damping performance was enhanced. In terms of the mechanical properties, the elastic stiffness tensors of the material were almost constant. The glass transition temperature moved to the low-temperature region. This may indicate a better damping performance in the low-temperature environment. This study provides a basis for improving CIIR damping performance by using dendrimer.

Automated summary

In this study, the application of dendrimers in damping modification of chlorinated butyl rubber (CIIR) was explored through molecular dynamics simulation. The results showed that the composite with 9-equivalent of dendritic polyamide G2 exhibited significant damping characteristics and good compatibility with CIIR. The study also found that the molecular chains of the G2/CIIR composite were closer, leading to increased internal friction and enhanced damping performance. Furthermore, the elastic stiffness tensors of the material remained almost constant while the glass transition temperature shifted to the low-temperature region, indicating a better damping performance in low-temperature environments.