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Journal Articles Comptes Rendus Mécanique Year : 2019

Direct numerical simulation of flexible molecules and data-driven molecular conformation

Abstract

The present work aims at performing a molecular dynamics modeling of suspensions composed of flexible linear molecules. Molecules are represented by a series of connected beads, whose dynamics is governed by three potentials: the extension potential affecting the elongation of segments connecting consecutive beads, the one governing the molecule bending and finally the Lennard-Jones describing the interaction of non-consecutive beads. A population of non-interacting molecules is simulated in elongation and shear flows for different flow and molecule parameters. The flow-induced conformation is analyzed in the different considered situations. Finally a model for predicting the evolution of the population conformation will be obtained by using deep-learning.
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Dates and versions

hal-02538193 , version 1 (09-04-2020)

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Amine Ammar, Francisco Chinesta. Direct numerical simulation of flexible molecules and data-driven molecular conformation. Comptes Rendus Mécanique, 2019, 347 (11), pp.743-753. ⟨10.1016/j.crme.2019.11.001⟩. ⟨hal-02538193⟩
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