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Van der Waals interaction of simple, parallel polymers

Jesper Kleis (Institutionen för teknisk fysik, Material- och ytteori) ; Elsebeth Schröder (Institutionen för teknisk fysik, Material- och ytteori)
Journal of Chemical Physics Vol. 122 (2005), p. 164902.
[Artikel, refereegranskad vetenskaplig]

We study the mutual interactions of simple parallel polymers within the framework of density-functional theory (DFT). As the conventional implementations of DFT do not treat the long-range dispersion fvan der Waals (vdW) interactions, we develop a systematic correction scheme for the nonlocal energy contribution of the polymer interaction at the intermediate to the asymptotic separations. We primarily focus on the three polymers, polyethylene, isotactic polypropylene, and isotactic polyvinylchloride, but the scheme presented applies also more generally to other simple polymers. From first-principle calculations we extract the geometrical and electronic structures of the polymers and the local part of their interaction energy, as well as the static electric response. The dynamic electrodynamic response is modeled on the basis of these static calculations, from which the nonlocal vdW interaction of the polymers is extracted.

Denna post skapades 2006-08-28. Senast ändrad 2015-12-17.
CPL Pubid: 4802


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Institutionen för teknisk fysik, Material- och ytteori (1900-2015)



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