Development of multiscale analysis method for predicting thermo-mechanical properties of polymeric nanocomposites containing clustered nanoparticles

Thermo-mechanical properties of polymeric nanocomposites containing clustered nanoparticles are investigated using molecular dynamics (MD) simulation. Comparing between the dispersion and cluster models, it is revealed that the thermo-mechanical properties are decreased due to the clustering phenomenon. For effectively predicting the thermo-mechanical properties of polymeric nanocomposites, a multiscale analysis method is developed by linking the MD simulation and finite element homogenization analysis. Using the multiscale analysis, the elastic and shear moduli, and coefficient of thermal expansion (CTE) of the interphase can be obtained, and it is revealed that the reinforcement effect of the interphase is decreased due to the cluster phenomenon of nanoparticles. In addition, it is showed that this method can be used to accurately predict the elastic and shear moduli, and CTE of polymeric nanocomposites because of the clustering phenomenon.