Polymer-clay nanocomposites: a multiscale molecular modeling approach.
A hierarchical procedure bridging the gap between atomistic and mesoscopic simulation for polymer-clay nanocomposite (PCN) design is presented. The dissipative particle dynamics (DPD) is adopted as the mesoscopic simulation technique, and the interaction parameters of the mesoscopic model are estimated by mapping the corresponding energy values obtained from atomistic molecular dynamics (MD) simulations. The predicted structure of the nylon 6 PCN system considered is in excellent agreement with previous experimental and atomistic simulation results.
Scocchi
Giulio
G
Molecular Simulation Engineering (MOSE) Laboratory, Department of Chemical, Environmental and Raw Materials Engineering (DICAMP), University of Trieste, Piazzale Europa 1, I-34127 Trieste, Italy.
Posocco
Paola
P
Fermeglia
Maurizio
M
Pricl
Sabrina
S