Molecular dynamics simulations of montmorillonite reinforcing amylose plasticized by Brazilian Cerrado oils: polymer–clay nanocomposite

In this study, we performed computational simulations to extend the behavior knowledge over molecular systems composed by amylose oligomers, three fatty acids often found in Brazilian vegetable oils, water solvent, and montmorillonite. The focus is directed to the molecular movement and to intra and intermolecular interactions, each simulation step being compared with the literature's experimental profile. The calculations were mostly performed by Molecular Mechanics and Dynamics methods. The excellent agreement and complementarities with the literature results indicate, once again, the important contribution offered by the computational simulations to the design of new polymer–clay nanocomposites with biopolymers.