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- W2090372142 abstract "First principles and molecular mechanics methods have been used to study poly(vinylidene fluoride)—single wall carbon nanotube systems. First principles calculations (Moller-Plesset second order perturbation theory and density functional theory with B3LYP exchange correlation functional with and without dispersion correction) using short poly(vinylidene fluoride) segments and short hydrogen-capped single wall carbon nanotubes show that the polymer segments prefer to have the β-rather than the β-conformation both in the absence and presence of the single wall carbon nanotube. The lowest energy structure is obtained when the poly(vinylidene fluoride) has an β-conformation and is located parallel to the single wall carbon nanotube wall. In contrast to the Dreiding and Universal force fields, the COMPASS force field predicts the structures containing the β-conformation of poly(vinylidene fluoride) to be the lowest in energy in agreement with first principles results. The COMPASS force field was consequently used in preliminary studies of a longer poly(vinylidene fluoride) chain and a longer single wall carbon nanotube using molecular dynamics." @default.
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- W2090372142 date "2013-06-01" @default.
- W2090372142 modified "2023-09-25" @default.
- W2090372142 title "Computational Studies of Poly(vinylidene fluoride)—Single Wall Carbon Nanotube Systems" @default.
- W2090372142 doi "https://doi.org/10.1166/jctn.2013.2849" @default.
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