Simulating active agents under confinement with Dissipative Particles (hydro)Dynamics

TL;DR

This paper introduces a Dissipative Particle Dynamics simulation method to study active agents like colloids and polymers under confinement, capturing hydrodynamics, thermal fluctuations, and complex shapes, revealing how confinement affects their motion.

Contribution

The authors develop a novel DPD scheme for simulating active agents with complex shapes under confinement, explicitly including hydrodynamics and thermal fluctuations, and analyze their behavior in various conditions.

Findings

Hydrodynamics significantly influence active particle diffusion and orientation.

Confinement alters the diffusion and structural properties of active polymers.

Hydrodynamic interactions decrease the radius of gyration and diffusion in bulk.

Abstract

We study active agents embedded in bulk or in confinement explicitly considering hydrodynamics and simulating the swimmers via an implementation inspired by the squirmer model. We develop a Dissipative Particle Dynamics scheme for the solvent. 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 active agents 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.