Suter, JL;
Coveney, PV;
(2018)
Chemically Specific Multiscale Modeling of the Shear-Induced Exfoliation of Clay-Polymer Nanocomposites.
ACS Omega
, 3
(6)
pp. 6439-6445.
10.1021/acsomega.8b00542.
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Abstract
We recently showed, using chemically specific modeling and simulation, how the process of intercalation of polymers within clay sheets occurs, transforming the large-scale materials properties by a specific set of spatial and temporal processes that can lead to exfoliation. Here, we use the same hierarchal multiscale modeling scheme to understand the processes that occur during the shear-induced processing of clay–polymer nanocomposites. For both hydrophobic polymers (polyethylene) and hydrophilic polymers (poly(ethylene glycol)), we used free-energy methods to identify the lowest-free-energy separation of the clay sheets; the polymer molecules spontaneously intercalate into the clay interlayer from the surrounding polymer melt. We apply shear forces to investigate exfoliation and find that while exfoliation is promoted by shearing, it is the surfactant molecules that play the dominant role in resisting it.
| Type: | Article |
|---|---|
| Title: | Chemically Specific Multiscale Modeling of the Shear-Induced Exfoliation of Clay-Polymer Nanocomposites |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acsomega.8b00542 |
| Publisher version: | http://dx.doi.org/10.1021/acsomega.8b00542 |
| Language: | English |
| Additional information: | This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10053558 |
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