Comptes Rendus
Direct numerical simulation of flexible molecules and data-driven molecular conformation
Comptes Rendus. Mécanique, Volume 347 (2019) no. 11, pp. 743-753.

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.

Received:
Accepted:
Published online:
DOI: 10.1016/j.crme.2019.11.001
Keywords: Flexible molecules, Direct numerical simulation, Molecular dynamics, Suspension, Deep-learning

Amine Ammar 1; Francisco Chinesta 2

1 LAMPA @ Arts et Métiers ParisTech, 2, boulevard du Ronceray, BP 93525, 49035 Angers cedex 01, France
2 ESI Group Chair @ PIMM, Arts et Métiers Institute of Technology, CNRS, CNAM, HESAM University, 151 boulevard de l'Hôpital, 75013 Paris, France
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Amine Ammar; Francisco Chinesta. Direct numerical simulation of flexible molecules and data-driven molecular conformation. Comptes Rendus. Mécanique, Volume 347 (2019) no. 11, pp. 743-753. doi : 10.1016/j.crme.2019.11.001. https://comptes-rendus.academie-sciences.fr/mecanique/articles/10.1016/j.crme.2019.11.001/

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