Direct numerical simulation of flexible molecules and data-driven molecular conformation - 03/12/19
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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.
Le texte complet de cet article est disponible en PDF.Keywords : Flexible molecules, Direct numerical simulation, Molecular dynamics, Suspension, Deep-learning
Plan
Vol 347 - N° 11
P. 743-753 - novembre 2019 Retour au numéroBienvenue sur EM-consulte, la référence des professionnels de santé.
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