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Clay–Polymer Nanocomposites: Chemically Specific Multiscale Modeling of Clay–Polymer Nanocomposites Reveals Intercalation Dynamics, Tactoid Self‐Assembly and Emergent Materials Properties (Adv. Mater. 6/2015)
Author(s) -
Suter James L.,
Groen Derek,
Coveney Peter V.
Publication year - 2015
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.201570034
Subject(s) - materials science , intercalation (chemistry) , nanocomposite , polymer , polymer nanocomposite , polymer clay , molecular dynamics , composite material , nanotechnology , clay minerals , chemical engineering , mineralogy , organic chemistry , computational chemistry , chemistry , engineering
On page 966, P. V. Coveney and co‐workers show the dynamic mechanism of the intercalation of polymer molecules into the galleries of a layered clay material, simulated through a chemically specific multiscale modelling scheme. This commences at the quantum mechanical level, shown by the electronic structure of the clay edge, and systematically transfers information through an atomistic representation to a coarse‐grained description of the polymer (orange) and clay (cyan).
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