Investigating the effects of temperature on thermal and mechanical properties of polyurethane/polycaprolactone/graphene oxide nanocomposites: focusing on creating a smart polymer nanocomposite via molecular dynamics method

Polycaprolactone, a biodegradable polyester renowned for its biocompatibility, controlled degradation capability, and processability, finds application across diverse industrial sectors. Graphene oxide has been utilised to strengthen polymers and rectify any existing issues. This research aims to investigate the effects of temperature on the thermal and mechanical properties of polyurethane/polycaprolactone/graphene oxide nanocomposites, focusing on creating a smart polymer nanocomposite via the molecular dynamic method. The research is innovative as it investigates the nanocomposite's thermal behaviour and strength in detail. Additionally, the use of molecular dynamics methods to achieve the goal of creating a smart polymer nanocomposite represents an innovative approach that contributes to the advancement of nanocomposite materials. The results show that raising the initial temperature to 350 K decreased heat flux and thermal conductivity to 681.85 W/m2 and 0.82 W/m.K, respectively, while increasing the structure volume to 27364 nm3. Additionally, as the Temp increased from 300 to 350 K, the ultimate strength and Young's modulus values decreased from 72.59–68.22 MPa and 6.63–6.36 MPa, respectively. In general, this research provided valuable insights into understanding and evaluating the attributes of polyurethane/polycaprolactone/graphene oxide polymer nanocomposite through molecular dynamic simulations.