Clustering of self-thermophilic asymmetric dimers: the relevance of hydrodynamics

Roca-Bonet, Sergi; Wagner, Martin; Ripoll, Marisol

doi:10.1039/d2sm00523a

Cited by 4 publications

(7 citation statements)

References 79 publications

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“…The magnitude of α c describes the strength of the particle surface phoretic effect, and the sign is positive for chemo-repellent particles and negative for chemoattractive ones. The chemical gradient ∇c(r i ) considers the effect experienced by a phoretic particle i due to all chemical sources in the system which, similarly to the case of the thermophoretic force, 63,74 can be approximated by…”

Section: Phoretic Brownian Dynamics (Ph-bd)mentioning

confidence: 99%

“…Computer simulations play a crucial role in the understanding of the active matter systems. − In the context of self-phoresis, Janus-like particles have been investigated with different simulation approaches. ,− In some of these techniques, the phoretic self-propulsion is directly accounted for by a constant force considered in addition to the Brownian colloidal particles, which does therefore not include any hydrodynamic interactions. ,− Other approaches consider both phoresis and hydrodynamic interactions via an explicit solvent, with an intrinsic inhomogeneity. ,, To disregard the effect of hydrodynamics is not always properly justified, although to quantify their effect is only possible via a comparison of the same systems with two approaches that differ as little as possible besides the consideration of hydrodynamics. To this effect, there are two standard approaches, those employing Brownian Dynamics, to which an implicit solvent can be additionally considered, or those considering an explicit solvent, whose effect can be eventually disregarded. , The application of these approaches is not yet possible to cases where phoresis is relevant.…”

Section: Introductionmentioning

confidence: 99%

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Diffusiophoretic Brownian Dynamics: Characterization of Hydrodynamic Effects for an Active Chemoattractive Polymer

Jaiswal,

Ripoll,

Thakur

2024

Macromolecules

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The phoretic Brownian dynamics method is shown here to be an effective approach to simulate the properties of colloidal chemophoretic based systems. The method is then optimized to allow for the comparison with results from multiparticle collision dynamics, a hydrodynamic method with explicit solvent, which can also be employed in the case of chemoattractive polymers. In order to obtain a good match of the conformational equilibrium properties of the models without and with explicit solvent, we propose a modified version of the phoretic Brownian dynamics accounting for the explicit solvent induced swelling. In the presence of activity, chemoattractive polymers show a transition to a compact globular state, and hydrodynamics have a nontrivial influence in the polymer collapse times. The phoretic Brownian method can then be applied to much longer polymers, which allows the observation of a nonmonotonous growth of both, the radius of gyration and the relaxation time with polymer length, for such chemoattractive active polymers.

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Section: Phoretic Brownian Dynamics (Ph-bd)mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Diffusiophoretic Brownian Dynamics: Characterization of Hydrodynamic Effects for an Active Chemoattractive Polymer

Jaiswal,

Ripoll,

Thakur

2024

Macromolecules

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“…However, it depends on phenomenological settings, for example, parameters such as cell size, particle density and collision frequency 61,62 . SRD is now applied in polymer transport through obstacles and flow induced polymer translocation 63–68 . These lattice based methods naturally violates the translation and rotational symmetry so that the usage is limited.…”

Section: Dynamics Of Coarse‐graining and Dynamical Consistencymentioning

confidence: 99%

“…61,62 SRD is now applied in polymer transport through obstacles and flow induced polymer translocation. [63][64][65][66][67][68] These lattice based methods naturally violates the translation and rotational symmetry so that the usage is limited. In comparison to Equation ( 25), for both methods, the spatio correlation is induced by a adjacent velocity v cell , which can be expressed as P j cell γ ij v j .…”

Section: Dynamics Of Coarse-graining and Dynamical Consistencymentioning

confidence: 99%

Coarse‐grained molecular dynamics simulation of polymers: Structures and dynamics

Shi

Huang

2023

WIREs Comput Mol Sci

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For the simulations of polymeric systems, coarse‐grained (CG) molecular dynamics simulations are computationally demanding not only because of their high computational efficiency, but also these CG models can provide sufficient structural and dynamical properties at both micro‐ and meso‐scopic levels. During the past decades, developments of these CG models are roughly in two directions, that is, generic and chemically system‐specific models. The developme of the formmer focuses on the capability of the model to capature the general properties of the system, for instance, scaling relations between both structural and dynamic properties with respect to chain length. On the other hand, to bridging the gap between physics and chemistry, chemically‐specifi models are also widely developed which are able to retain the inherent chemical–physical properties for a given polymer system. However, due to the reduction of atomistic degree of freedom a faithful reproduction of structure and especialy dynamics properties of the system is the maijor challenge. In this review, after a brief introduction of some widely used generic models, we present an overview of both recent achievements and remainning challendges in the development of chemically‐specific CG approaches, for the simulations of polymer systems.This article is categorized under: Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods

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“…The experimental construction of these birotors might be relatively involved, but possible in practice for example by the construction of mechanically rotating components, by the use of phoretic multicompounds [37], or by building the birotors out of one particle carrying a magnetic dipole and another one an electric dipole, and applying two rotating fields one magnetic and one electric. In this case, not only could the speed of the birotor be tuned by the rotation frequency, but also the direction of propulsion could be varied by modifying the rotational frequency of the two fields independently.…”

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confidence: 99%

Birotor hydrodynamic microswimmers: From single to collective behaviour(a)

Ripoll

Mecke

2023

EPL

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A microswimmer composed of two oppositely rotating strongly coupled colloids in solution is here termed as birotor and investigated by means of hydrodynamic simulations. The related flow fields, swimmer velocities, and rotational diffusion are controlled by the properties of the fluid, the swimmer geometry, rotation frequency, and also by the substrate friction. Resulting from mutual hydrodynamic and steric interactions, birotor pairs might follow one another, or more frequently rotate around each other. For larger number of interacting swimmers the continuous formation and dissolution of small and rotating aggregates dominates the collective dynamics. The birotors motion is hydrodynamically enhanced at short distances, such that the average velocity of the swimmers shows to increase with density for the investigated range of densities. This is compensated by a decrease of rotational diffusive time, making that the overall effective diffusion decreases with density. These results constitute the first systematic analysis of the birotor microswimmer, which could be also further modified as an easy to manipulate active particle for various potential applications.

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Clustering of self-thermophilic asymmetric dimers: the relevance of hydrodynamics

Abstract: Self-thermophilic dimers are characterized by a net phoretic attraction which, in combination with hydrodynamic interactions, results into the formation of crystalline-like aggregates. To distinguish the effect of the different contributions...

Cited by 4 publications

References 79 publications

Diffusiophoretic Brownian Dynamics: Characterization of Hydrodynamic Effects for an Active Chemoattractive Polymer

Diffusiophoretic Brownian Dynamics: Characterization of Hydrodynamic Effects for an Active Chemoattractive Polymer

Coarse‐grained molecular dynamics simulation of polymers: Structures and dynamics

Birotor hydrodynamic microswimmers: From single to collective behaviour(a)

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