MOLECULAR DYNAMICS SIMULATION OF THE INFLUENCE OF BRANCH CONTENT ON THE MISCIBILITY OF HDPE IN METALLOCENE OCTENE-LLDPES

Miscibility of linear high-density polyethylene (HDPE) and series of metallocene octene-based linear low-density polyethylene (m-LLDPE) with different branch contents were studied by molecular dynamic (MD) simulation. m-LLDPEs were modeled as ethylene-octene copolymers with octene uniformly distributed on the PE chain. In the MD simulation, chains were modeled using united atom approach in the NVT ensemble. The branch content (BC) was varied in the range 10–80 branches/1000C. The miscibility of HDPE/m-LLDPE blends was inferred from the steady-state conformation of the blend. Miscibility was found to be a function of BC. Miscibility was observed in blends of up to 40 branches/1000 C; however, blends were found to be immiscible in higher ranges (50-80 BC). MD Simulation results agree with previous experimental reports of Hill’s group