1,720,970 research outputs found
To the nanoscale and beyond! Multiscale molecular modelling of polymer-clay nanocomposites
No full textMany-scale molecular simulation for ABS–MMT nanocomposites: Upgrading of industrial scraps
No full textThe nanoroad less travelled. A multiscale approach to self-assembly of dendrimers for cancer therapy
No full textPolymer-Clay Nanocomposites: A Multiscale Molecular Modeling Approach
No full textA 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
Nanocompositi: da micro a mesoscala
No full textLa prospettiva generale di questo lavoro consiste nell’integrazione completa di tutte le scale di simulazione ora disponibili, all’interno di una procedura gerarchica finalizzata a
fornire un protocollo di simulazione efficiente e solido, idoneo alla progettazionendi PCN di interesse industriale e la previsione della loro performance finale
Computer simulation of polymer-organoclay nanocomposites for packaging applications: From binding energy to interlayer spacing predictions
No full textNew materials from multiscale modelling procedures: properties prediction and customisation of polymeric nanocomposites
No full textCharacterization of polymer clay nanocomposites (PCNs) by molecular modeling: from binding energy to d-spacing predictions
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