Properties of carbon nanotube and graphene reinforced silicone rubber composites based on molecular dynamics simulation

Silicone rubber (SIR) is extensively employed in electronic packaging, medical devices, and aerospace engineering owing to its wide operating temperature range (−60 to 250 °C), exceptional chemical inertness, and intrinsic flexibility. Nevertheless, its inherently insulating nature (conductivity <10−10 S/m) and subpar mechanical performance severely restrict its applicability in advanced technologies, such as flexible electronics and electromagnetic shielding. This investigation systematically elucidates the reinforcement mechanisms of carbon nanotube (CNT) and graphene (GNS) nanofillers on the thermomechanical properties and electrical conductivity of SIR composites through molecular dynamics simulations. Multi-scale composite models with varying nanofiller loadings (5–20 wt. %) were constructed using molecular dynamics simulations software, followed by comprehensive property simulations. Findings reveal that 15 wt. % CNT incorporation enhances elastic and shear moduli by 148.6% and 191.7%, respectively, compared to pristine SIR, while GNS demonstrates superior electrical percolation behavior with conductivity reaching 328.96 S/m at 20 wt. % loading. These computational insights establish theoretical foundations for designing high-performance elastomeric composites in next-generation flexible electronics and aerospace applications.