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

Amine Ammar (1) , Francisco Chinesta (2)

1 LAMPA - Laboratoire Angevin de Mécanique, Procédés et InnovAtion
2 PIMM - Laboratoire Procédés et Ingénierie en Mécanique et Matériaux

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.

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

Domaines: Matériaux

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⟩