期刊
COMPTES RENDUS MECANIQUE
卷 347, 期 11, 页码 743-753出版社
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.crme.2019.11.001
关键词
Flexible molecules; Direct numerical simulation; Molecular dynamics; Suspension; Deep-learning
类别
资金
- ANR (Agence nationale de la recherche, France) [AAPG2018]
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. (C) 2019 Academie des sciences. Published by Elsevier Masson SAS.
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