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van der Waals interaction of simple, parallel polymers
2005
Journal of Chemical Physics
We study the mutual interactions of simple parallel polymers within the framework of density-functional theory ͑DFT͒. As the conventional implementations of DFT do not treat the long-range dispersion ͓van der Waals ͑vdW͔͒ 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
doi:10.1063/1.1884987
pmid:15945702
fatcat:udqmk6fltfevda5jv3shzipwsy