A Complete Multiscale Modelling Approach for Polymer–Clay Nanocomposites

Abstract

We present an innovative, multiscale computational approach to probe the behaviour of polymer-clay nanocomposites (PCNs). Our modeling recipe is based on 1) quantum/force-field-based atomistic simulation to derive interaction energies among all system components; 2) mapping of these values onto mesoscopic bead-field (MBF) hybrid-method parameters; 3) mesoscopic simulations to determine system density distributions and morphologies (i.e., intercalated versus exfoliated); and 4) simulations at finite-element levels to calculate the relative macroscopic properties. The entire computational procedure has been applied to two well-known PCN systems, namely Nylon 6/Cloisite 20A and Nylon 6/Cloisite 30B, as test materials, and their mechanical properties were predicted in excellent agreement with the available experimental data. Importantly, our methodology is a truly bottom-up approach, and no "learning from experiment" was needed in any step of the entire procedure.

Sodium montmorillonite silylation: Unexpected effect of the aminosilane chain length

“…The starting structure of Na-MMT was taken from previous work [15][16][17][18][19]. The main object of the computational part of this study was the prediction of the basal spacing in the aminosilane functionalized MMT.…”

“…According to the computational recipe adopted, the molecular models of the aminosilane compounds considered (see Scheme 1) were built and geometry-optimized following a well-validated MD-based protocol [15][16][17][18][19]32].…”

Stochastic analysis of the interphase effects on the mechanical properties of clay/epoxy nanocomposites

“…There are comprehensive studies by Molecular Dynamics (MD) to determine the mechanical characterization of nanocomposites [12,13,14,15]. Chen et al [16] investigated the mechanical properties of the interfaces in clay/epoxy nanocomposites based on the concept of binding energy in the MD simulations.…”

CHAPTER 2. Materials by Design: Multiscale Molecular Modelling for the Design of Nanostructured Membranes

“…In this work, we employed a well-validated strategy that correlates the interaction energies estimated from lower scale (atomistic MD) simulations to the mesoscale aij parameter values. [11][12][13][14]18,[30][31][32]35,38,[57][58][59][60][61][62][63] Following and adapting this computational recipe, the interaction energies of all the pnC system components estimated from MD simulations were rescaled onto the corresponding mesoscale segments. The last step of the proposed multiscale simulation procedure corresponds to the prediction of the gas permeability for the considered polymer nanocomposites as a function of the filler loading.…”

“…Accordingly, this contribution is not conceived as a thorough presentation of all the current state-ofthe-art multiscale molecular modelling approaches. 7,[10][11][12][13][14] Rather, the selected examples presented in this overview reflect the authors' own research interests, and are by no means exhaustive. nevertheless, it is our hope that they can serve as inspiration for further developments in this exciting branch of science.…”