To the nanoscale, and beyond!: Multiscale molecular modeling of polymer-clay nanocomposites

In this work, we present an innovative, multiscale computational approach to probe the behavior of polymer-clay nanocomposites (PCNs). In details, our modeling recipe is based on (i) quantum/force-field-based atomistic simulation to derive interaction energy values among all system components; (ii) mapping of these values onto mesoscale simulation (MS) parameters; (iii) mesoscopic simulations to determine system density distributions and morphologies (i.e., intercalated vs. exfoliated); (iv) simulations at finite-element levels to calculate the relative macroscopic properties. Through these calculations, we could in principle modify the characteristic of the organic modifiers, polymers, and even substrate, and thus isolate the factors that drive the polymers to permeate the clay galleries. This, with the ultimate goal of limiting the efforts of synthetic chemists in following the inefficient Edisonian prescription of creating all possible mixtures in order to isolate the desired materials.