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

Article dans une revue avec comité de lecture
Author
ccAMMAR, Amine
211916 Laboratoire Angevin de Mécanique, Procédés et InnovAtion [LAMPA]
ccCHINESTA SORIA, Francisco
86289 Laboratoire Procédés et Ingénierie en Mécanique et Matériaux [PIMM]

URI
http://hdl.handle.net/10985/18396
DOI
10.1016/j.crme.2019.11.001
Date
2019
Journal
Comptes Rendus Mécanique

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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  • Laboratoire Angevin de Mécanique, Procédés et InnovAtion (LAMPA)
  • Laboratoire Procédés et Ingénierie en Mécanique et Matériaux (PIMM)

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