Preliminary multiscale studies of the montmorillonite, amylose and fatty acids for polymer-clay nanocomposite modeling

摘要

This work presents the mesoscale step of a theoretical study of a Polymer-Clay Nanocomposite (PCN) composed by starch, pequi vegetable oil and montmorillonite (MMT), a phyllosilicate. In the present study, amylose oligomers, oleic, palmitic and stearic acids in the proportion found in that vegetable oil and MMT were studied, as a simplified model, in order to simulate in multiscale their structural and behavioral correlations. The calculations were carried out by Dissipative Particle Dynamics (DPD), at 363 K, using Materials StudioTM suite. The DPD model had its interaction parameters calculated from previous MD simulations. It was observed that the organic material concentrated near the MMT surfaces, which correlated with the MD results, implying in the validity of the model. The new knowledge acquired about those molecular systems, works as a starting point to build more complex models and, if the theoretical work converge with the experimental findings, encourages further studies in the design of PCNs with biopolymers.