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Communication Dans Un Congrès Année : 2014

Multiscale modeling and molecular dynamics characterization of surface effects in polymer thin films

Résumé

A multiscale model of polymeric thin films with surface effects is constructed and characterized by molecular dynamics simulations. For this purpose, a continuum model including surface elasticity energy (see e.g. [1]) is employed, whose surface coefficients are identified by MD simulations on slab models of linear monodisperse polyethylene thin films. Due to long-range effects in such materials, a procedure proposed in [2] is employed with different slab thickness to deduce the surface energy and the related elastic terms. The continuum equations are solved by a FEM discretization and compared to the full MD model.
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Dates et versions

hal-01168188 , version 1 (25-06-2015)

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  • HAL Id : hal-01168188 , version 1

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Fabrice Detrez, Julien Yvonnet, Qi-Chang He. Multiscale modeling and molecular dynamics characterization of surface effects in polymer thin films . 11th World Congress on Computational Mechanics, Jul 2014, Barcelone, Spain. ⟨hal-01168188⟩
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