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- W105741223 abstract "We use Density Functional Theory [within the generalized gradient approximation (DFT-GGA)] and molecular dynamics (MD) to characterize electromechanical properties of PVDF and its random copolymer with TrFE. Our simulations predict that large electrostrictive strains ({approx}5%) at extremely high frequencies (up to 10{sup 9} Hz) can be obtained in a poly(vinylidene fluoride) (PVDF) nano-actuator if the inter-chain packing density is appropriately chosen. We control the packing density by assembling the polymer chains on a Si surface with 1/2 coverage. Under these conditions the equilibrium conformation of the polymer contains a combination of Gauche and Trans bonds which can be easily transformed to an all-Trans conformation by applying an electric field. Such molecular transformation is accompanied by a large deformation along the polymer chain direction." @default.
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- W105741223 date "2004-01-01" @default.
- W105741223 modified "2023-09-27" @default.
- W105741223 title "First principles-based multiscale modeling of ferroelectric polymers" @default.
- W105741223 hasPublicationYear "2004" @default.
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