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

Amine Ammar; Francisco Chinesta

doi:10.1016/j.crme.2019.11.001

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

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

Comptes Rendus. Mécanique, Data-Based Engineering Science and Technology, Volume 347 (2019) no. 11, pp. 743-753.

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.

Received: 2019-07-16
Accepted: 2019-09-30
Published online: 2019-11-01

DOI: 10.1016/j.crme.2019.11.001

Mots-clés : Flexible molecules, Direct numerical simulation, Molecular dynamics, Suspension, Deep-learning

Author's affiliations:

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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     title = {Direct numerical simulation of flexible molecules and data-driven molecular conformation},
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     pages = {743--753},
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     number = {11},
     year = {2019},
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     language = {en},
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Amine Ammar; Francisco Chinesta. Direct numerical simulation of flexible molecules and data-driven molecular conformation. Comptes Rendus. Mécanique, Data-Based Engineering Science and Technology, 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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