Journal
JOURNAL OF CHEMICAL AND ENGINEERING DATA
Volume 59, Issue 10, Pages 3080-3089Publisher
AMER CHEMICAL SOC
DOI: 10.1021/je500157b
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Funding
- American Chemical Society's Petroleum Research Fund [47776-AC5]
- Academy of Finland
- Marie Curie Career Integration Grants within the seventh European Community Framework Programme [293861]
- Emil Aaltonen Foundation
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Phospholipids with tethered poly(ethylene glycol) chains (PLPEGs) offer efficient, noncovalent dispersion of carbon nanotubes (CNTs). Important questions concern the relation between micellar and CNT-assembled PLPEG structures, and the influence of PEG length on assembly and dispersion. We explore these questions here via coarse-grained molecular dynamics simulation. Employing two representative CNT diameters and a range of PEG molecular weights, we find (i) PLPEG aggregation number to vary inversely with PEG chain length, consistent with recent experiments, (ii) an assembled morphology to vary from micellar-like to monolayer-like, depending on PEG chain length and CNT diameter, (iii) micellar coatings to result in greater CNT dispersion ability, with a higher barrier for interparticle aggregation (84 kJ/mol) compared to monolayer coatings (60 kJ/mol), and (iv) good agreement between simulation and scaling theories of a brush-type PEG.
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