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TitleModelling molecular transformations in ferroelectric polymers induced by mechanical and electric means
Author(s)Correia, Helena M. G.
Ramos, Marta M. D.
KeywordsAtomistic modeling
Monomer inversion
Atomistic modelling
Issue dateAug-2006
PublisherTaylor & Francis
Citation"Ferroelectrics". ISSN 0015-0193. 338 (2006) 179-184.
Abstract(s)We describe a new approach to model the dynamical structural modifications of ferroelectric polymer molecules induced by uniaxial stretching and by the application of electric fields of various strengths and orientations. Our approach combines a self-consistent quantum mechanical method with molecular dynamics, removing the need to use inter-atomic potentials in the dynamic calculations. Here we present results obtained for individual molecules of poly(vinylidene fluoride) in its alpha and beta form. The effects of structural disorder due to the presence of inverted monomer units in a “headto- head” and “tail-to-tail” position are also discussed.
TypeConference paper
Publisher version 9h0b3q312l1qule8ac5v/contributions/h/2/3/5/ h2351181k3u35127.pdf
AccessOpen access
Appears in Collections:CDF - FCT - Artigos/Papers (with refereeing)

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