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van der Waals interaction of parallel polymers and nanotubes by Kleis, Jesper; Hyldgaard, Per; Schroder, Elsebeth is a scholarly article available to read on EtoBox.

What is van der Waals interaction of parallel polymers and nanotubes about?

We study the mutual interactions of simple, parallel polymers and nanotubes, and develop a scheme to include the van der Waals interactions in the framework of density functional theory (DFT) for these molecules at intermediate to long-range separations. We primarily focus on the polymers polyethylene, isotactic polypropylene, and isotactic polyvinylchloride, but our approach applies more generally to all simple polymers and nanotubes. From first-principle DFT calculations we extract the electron density of the polymers and their static electric response. We derive explicit expressions for the van der Waals interaction energy under simple symmetry assumptions.

Author

Kleis, Jesper; Hyldgaard, Per; Schroder, Elsebeth

Published

2004

Language

EN