Direct numerical simulation of flexible molecules and data-driven molecular conformation
| hal.structure.identifier | Laboratoire Angevin de Mécanique, Procédés et InnovAtion [LAMPA] | |
| dc.contributor.author | AMMAR, Amine | |
| hal.structure.identifier | Laboratoire Procédés et Ingénierie en Mécanique et Matériaux [PIMM] | |
| dc.contributor.author | CHINESTA, Francisco | |
| dc.date.accessioned | 2021-05-14T09:35:41Z | |
| dc.date.available | 2021-05-14T09:35:41Z | |
| dc.date.issued | 2019 | |
| dc.identifier.issn | 1631-0721 | |
| dc.identifier.uri | https://oskar-bordeaux.fr/handle/20.500.12278/76230 | |
| dc.description.abstractEn | 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. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier Masson | |
| dc.subject.en | Molecular dynamics | |
| dc.subject.en | Flexible molecules | |
| dc.subject.en | Deep-learning | |
| dc.subject.en | Direct numerical simulation | |
| dc.subject.en | Suspension | |
| dc.title.en | Direct numerical simulation of flexible molecules and data-driven molecular conformation | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.crme.2019.11.001 | |
| dc.subject.hal | Sciences de l'ingénieur [physics]/Matériaux | |
| bordeaux.journal | Comptes Rendus Mécanique | |
| bordeaux.page | 743-753 | |
| bordeaux.volume | 347 | |
| bordeaux.hal.laboratories | Institut de Mécanique et d’Ingénierie de Bordeaux (I2M) - UMR 5295 | * |
| bordeaux.issue | 11 | |
| bordeaux.institution | Université de Bordeaux | |
| bordeaux.institution | Bordeaux INP | |
| bordeaux.institution | CNRS | |
| bordeaux.institution | INRAE | |
| bordeaux.institution | Arts et Métiers | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-02538193 | |
| hal.version | 1 | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-02538193v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Comptes%20Rendus%20M%C3%A9canique&rft.date=2019&rft.volume=347&rft.issue=11&rft.spage=743-753&rft.epage=743-753&rft.eissn=1631-0721&rft.issn=1631-0721&rft.au=AMMAR,%20Amine&CHINESTA,%20Francisco&rft.genre=article |
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