Simulating active agents under confinement with Dissipative Particles Dynamics

In this work we study microwimmers, whether colloids or polymers, embedded in bulk or in confinement.We explicitly consider hydrodynamic interactions and simulate the swimmers via an implementation inspired by the squirmer model. Concerning the surrounding fluid, we employ a Dissipative Particle Dyn...

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Autores: Barriuso Gutiérrez, C. Miguel, Martin-Roca, José, Bianco, Valentino, Pagonabarraga Mora, Ignacio, Valeriani, Chantal
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2022
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/192723
Acceso en línea:https://hdl.handle.net/2445/192723
Access Level:acceso abierto
Palabra clave:Matèria condensada
Matèria condensada tova
Condensed matter
Soft condensed matter
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spelling Simulating active agents under confinement with Dissipative Particles DynamicsBarriuso Gutiérrez, C. MiguelMartin-Roca, JoséBianco, ValentinoPagonabarraga Mora, IgnacioValeriani, ChantalMatèria condensadaMatèria condensada tovaCondensed matterSoft condensed matterIn this work we study microwimmers, whether colloids or polymers, embedded in bulk or in confinement.We explicitly consider hydrodynamic interactions and simulate the swimmers via an implementation inspired by the squirmer model. Concerning the surrounding fluid, we employ a Dissipative Particle Dynamics scheme. Differently from the Lattice-Boltzmann technique, on the one side this approach allows us to properly deal not only with hydrodynamics but also with thermal fluctuations. On the other side, this approach enables us to study microwimmers with complex shapes, ranging from spherical colloids to polymers. To start with, we study a simple spherical colloid. We analyze the features of the velocity fields of the surrounding solvent, when the colloid is a pusher, a puller or a neutral swimmer either in bulk or confined in a cylindrical channel. Next, we characterise its dynamical behaviour by computing the mean square displacement and the long time diffusion when the active colloid is in bulk or in a channel (varying its radius) and analyze the orientation autocorrelation function in the latter case. While the three studied squirmer types are characterised by the same bulk diffusion, the cylindrical confinement considerably modulates the diffusion and the orientation autocorrelation function. Finally, we focus our attention on a more complex shape: an active polymer. We first characterise the structural features computing its radius of gyration when in bulk or in cylindrical confinement, and compare to known results obtained without hydrodynamics. Next, we characterise the dynamical behaviour of the active polymer by computing its mean square displacement and the long time diffusion. On the one hand, both diffusion and radius of gyration decrease due to the hydrodynamic interaction when the system is in bulk. On the other hand, the effect of confinement is to decrease the radius of gyration, disturbing the motion of the polymer and thus reducing its diffusion.Frontiers Media2022info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://hdl.handle.net/2445/192723Articles publicats en revistes (Física de la Matèria Condensada)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésReproducció del document publicat a: https://doi.org/10.3389/fphy.2022.926609Frontiers In Physics, 2022, vol. 10, p. 926609https://doi.org/10.3389/fphy.2022.926609cc-by (c) Barriuso Gutierrez, C. Miguel et al., 2022https://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1927232026-05-27T06:46:51Z
dc.title.none.fl_str_mv Simulating active agents under confinement with Dissipative Particles Dynamics
title Simulating active agents under confinement with Dissipative Particles Dynamics
spellingShingle Simulating active agents under confinement with Dissipative Particles Dynamics
Barriuso Gutiérrez, C. Miguel
Matèria condensada
Matèria condensada tova
Condensed matter
Soft condensed matter
title_short Simulating active agents under confinement with Dissipative Particles Dynamics
title_full Simulating active agents under confinement with Dissipative Particles Dynamics
title_fullStr Simulating active agents under confinement with Dissipative Particles Dynamics
title_full_unstemmed Simulating active agents under confinement with Dissipative Particles Dynamics
title_sort Simulating active agents under confinement with Dissipative Particles Dynamics
dc.creator.none.fl_str_mv Barriuso Gutiérrez, C. Miguel
Martin-Roca, José
Bianco, Valentino
Pagonabarraga Mora, Ignacio
Valeriani, Chantal
author Barriuso Gutiérrez, C. Miguel
author_facet Barriuso Gutiérrez, C. Miguel
Martin-Roca, José
Bianco, Valentino
Pagonabarraga Mora, Ignacio
Valeriani, Chantal
author_role author
author2 Martin-Roca, José
Bianco, Valentino
Pagonabarraga Mora, Ignacio
Valeriani, Chantal
author2_role author
author
author
author
dc.subject.none.fl_str_mv Matèria condensada
Matèria condensada tova
Condensed matter
Soft condensed matter
topic Matèria condensada
Matèria condensada tova
Condensed matter
Soft condensed matter
description In this work we study microwimmers, whether colloids or polymers, embedded in bulk or in confinement.We explicitly consider hydrodynamic interactions and simulate the swimmers via an implementation inspired by the squirmer model. Concerning the surrounding fluid, we employ a Dissipative Particle Dynamics scheme. Differently from the Lattice-Boltzmann technique, on the one side this approach allows us to properly deal not only with hydrodynamics but also with thermal fluctuations. On the other side, this approach enables us to study microwimmers with complex shapes, ranging from spherical colloids to polymers. To start with, we study a simple spherical colloid. We analyze the features of the velocity fields of the surrounding solvent, when the colloid is a pusher, a puller or a neutral swimmer either in bulk or confined in a cylindrical channel. Next, we characterise its dynamical behaviour by computing the mean square displacement and the long time diffusion when the active colloid is in bulk or in a channel (varying its radius) and analyze the orientation autocorrelation function in the latter case. While the three studied squirmer types are characterised by the same bulk diffusion, the cylindrical confinement considerably modulates the diffusion and the orientation autocorrelation function. Finally, we focus our attention on a more complex shape: an active polymer. We first characterise the structural features computing its radius of gyration when in bulk or in cylindrical confinement, and compare to known results obtained without hydrodynamics. Next, we characterise the dynamical behaviour of the active polymer by computing its mean square displacement and the long time diffusion. On the one hand, both diffusion and radius of gyration decrease due to the hydrodynamic interaction when the system is in bulk. On the other hand, the effect of confinement is to decrease the radius of gyration, disturbing the motion of the polymer and thus reducing its diffusion.
publishDate 2022
dc.date.none.fl_str_mv 2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/192723
url https://hdl.handle.net/2445/192723
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.3389/fphy.2022.926609
Frontiers In Physics, 2022, vol. 10, p. 926609
https://doi.org/10.3389/fphy.2022.926609
dc.rights.none.fl_str_mv cc-by (c) Barriuso Gutierrez, C. Miguel et al., 2022
https://creativecommons.org/licenses/by/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by (c) Barriuso Gutierrez, C. Miguel et al., 2022
https://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Frontiers Media
publisher.none.fl_str_mv Frontiers Media
dc.source.none.fl_str_mv Articles publicats en revistes (Física de la Matèria Condensada)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300724

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