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A Complete Multiscale Modelling Approach for Polymer–Clay Nanocomposites
Author(s) -
Scocchi Giulio,
Posocco Paola,
Handgraaf JanWillem,
Fraaije Johannes G. E. M.,
Fermeglia Maurizio,
Pricl Sabrina
Publication year - 2009
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200900995
Subject(s) - polymer clay , nanocomposite , materials science , polymer , polymer nanocomposite , composite material
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.