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). (February 2015)

• Record Type: Journal Article
• Authors: Suter, James L.; Groen, Derek; Coveney, Peter V.
• Is Part Of: Advanced materials. Volume 27:Number 6(2015)
• Page Start: 957
• Page End: 957
• Publication Date: 2015-02
• Subjects: Materials -- Periodicals; Chemical vapor deposition -- Periodicals; 620.11
• DOI: 10.1002/adma.201570034
• Languages: English
• ISSNs: 0935-9648

Abstract

<abstract abstract-type="graphical" xml:lang="en" id="adma201570034-abs-0001"> <title> <x xml:space="preserve">Abstract</x> </title> <p>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). <boxed-text content-type="graphic" position="anchor" orientation="portrait"><graphic position="anchor" mimetype="image" xlink:href="ark:/27927/pgh3s8pzkvf" orientation="portrait" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /></boxed-text></p> </abstract>