Interaction between polymer-coated carbon nanotubes with coarse-grained computations
MD Vo and DV Papavassiliou, CHEMICAL PHYSICS LETTERS, 685, 77-83 (2017).
Dissipative particle dynamics computations were used to study the interaction between two carbon nanotubes (CNTs) stabilized with a polymer in an aqueous solution. The calculated interaction forces quantitatively described the steric effects of the adsorbed polymer on CNT agglomeration. It was found that the repulsive peak depended on the orientation of the CNTs relative to each other. A general equation describing the forces between polymer-stabilized CNTs was established, and its parameters were evaluated based on the results of the simulations. The procedure can be extended to other adsorbed molecules, like surfactants or biomolecules. (c) 2017 Elsevier B.V. All rights reserved.
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