Numerical simulation of polymer nanocomposites using self-consistent mean-field model.

Clay-containing polymeric nanocomposites (PNC) are mixtures of dispersed clay platelets in a polymeric matrix. These materials show enhancement of physical properties, such as modulus, strength, and dimensional stability, as well as a reduction of gas permeability and flammability. The performance is related to the degree of clay dispersion (i.e., intercalation or exfoliation) and the bonding between the clay and the matrix. The main goal of this work has been to map the degree of dispersion as a function of independent variables (viz., magnitude of the interaction parameters, molecular weights, composition, etc.). In this paper, we present the results of the numerical analysis of the equilibrium thermodynamic miscibility using one- and two-dimensional (1D and 2D) models based on the self-consistent mean-field theory. In the limit, the 2D model reproduced the 1D model published results. The adopted 2D model considers the presence of four PNC components: solid clay platelets, low molecular weight intercalant, polymeric matrix, and end-functionalized compatibilizer. The simulations, with realistic values of the binary interaction parameters, were analyzed for potential exfoliation of PNC with a polyolefin as the matrix. The simulation results show that intercalation and exfoliation is expected within limited ranges of the independent variables. The presence of a bare clay surface (e.g., generated by thermal decomposition of intercalant or extraction by molten polymer) has a strong negative effect on the dispersion process. The simulation successfully identified the most influential factors, e.g., optimum ranges of the compatibilizer and the intercalant concentration.