A Complete Multiscale Modelling Approach for Polymer–Clay Nanocomposites |
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| Authors: | Giulio Scocchi Dr Paola Posocco Jan‐Willem Handgraaf Dr Johannes?G?E?M Fraaije Prof Maurizio Fermeglia Prof Sabrina Pricl Prof |
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| Institution: | 1. Molecular Simulation Engineering (MOSE) Laboratory, DICAMP, University of Trieste, Piazzale Europa 1, 34127 Trieste (Italy), Fax: +(39)‐040569823 http://www.mose.units.it;2. Presently at the University for Applied Sciences of Southern Switzerland (SUPSI), Institute of Computer Integrated Manufacturing for Sustainable Innovation (ICIMSI), Centro Galleria 2, CH‐6928 Manno (Switzerland);3. These authors equally contributed to this work.;4. CULGI B.V., P.O. Box 252, 2300 AG Leiden (The Netherlands);5. Leiden Institute of Chemistry, Soft Matter Chemistry, Gorlaeus Laboratories, Universiteit Leiden, Einsteinweg 55, 2333 CC Leiden (The Netherlands) |
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| 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. |
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| Keywords: | bead– field hybrid simulation materials science molecular modeling nanostructures organic– inorganic hybrid composites |
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