Response of matrix chains to nanoscale filler particles

A new generation of on-lattice MC simulations for dense melts of coarse-grained POE chains has been developed so that the MC simulations include nanoscale filler particles. In this novel approach, filler particles and polymer chains are built from the same chemical structural building unit. Early simulations pointed an ambiguous behavior for the response of the matrix chains to the introduction of the nanoparticles. When the size of nanoparticles is comparable to that of matrix chains, or even smaller, a significant amount of chain expansion (for matrix chains) is always the case, which challenges the current theoretical considerations in this field. Our recent simulations show that the chain expansion behavior is not triggered by an artificially created “extra volume” effect. Furthermore, the relation between chain expansion behavior and a potential enhancement in the free volume is found to be irrelevant based on our analysis on the pair correlation and scattering functions.