Simulating wet active polymers by multiparticle collision dynamics.

The conformational and dynamical properties of active Brownian polymers embedded in a fluid depend on the nature of the driving mechanism, e.g., self-propulsion or external actuation of the monomers. Implementations of self-propelled and actuated active Brownian polymers in a multiparticle collision (MPC) dynamics fluid are presented, which capture the distinct differences between the two driving mechanisms. The active force-free nature of self-propelled monomers requires adaptations of the MPC simulation scheme, with its streaming and collision steps, where the monomer self-propulsion velocity has to be omitted in the collision step. Comparison of MPC simulation results for active polymers in dilute solution with results of Brownian dynamics simulations accounting for hydrodynamics via the Rotne-Prager-Yamakawa tensor confirm the suitability of the implementation. The polymer conformational and dynamical properties are analyzed by the static and dynamic structure factor, and the scaling behavior of the latter with respect to the wave number and time dependence are discussed. The dynamic structure factor displays various activity-induced temporal regimes, depending on the considered wave number, which reflect the persistent diffusive motion of the whole polymer at small wave numbers, and the activity-enhanced internal dynamics at large wave numbers. The obtained simulation results are compared with theoretical predictions.

Hydrodynamics of polymers in an active bath.

The conformational and dynamical properties of active polymers in solution are determined by the nature of the activity. Here, the behavior of polymers with self-propelled, active Brownian particle-type monomers differs qualitatively from that of polymers with monomers driven externally by colored-noise forces. We present simulation and theoretical results for polymers in solution in the presence of external active noise. In simulations, a semiflexible bead-spring chain is considered, in analytical calculations, a continuous linear wormlike chain. Activity is taken into account by independent monomer or site velocities, with orientations changing in a diffusive manner. In simulations, hydrodynamic interactions (HIs) are taken into account by the Rotne-Prager-Yamakawa tensor or by an implementation of the active polymer in the multiparticle-collision-dynamics approach for fluids. To arrive at an analytical solution, the preaveraged Oseen tensor is employed. The active process implies a dependence of the stationary-state properties on HIs via the polymer relaxation times. With increasing activity, HIs lead to an enhanced swelling of flexible polymers, and the conformational properties differ substantially from those of polymers with self-propelled monomers in the presence of HIs, or free-draining polymers. The polymer mean-square displacement is enhanced by HIs. Over a wide range of timescales, hydrodynamics leads to a subdiffusive regime of the site mean-square displacement for flexible active polymers, with an exponent of 5/7, larger than that of the Rouse (1/2) and Zimm (2/3) models of passive polymers.

Active Brownian filaments with hydrodynamic interactions: conformations and dynamics.

The conformational and dynamical properties of active self-propelled filaments/polymers are investigated in the presence of hydrodynamic interactions by both, Brownian dynamics simulations and analytical theory. Numerically, a discrete linear chain composed of active Brownian particles is considered, analytically, a continuous linear semiflexible polymer with active velocities changing diffusively. The force-free nature of active monomers is accounted for-no Stokeslet fluid flow induced by active forces-and higher order hydrodynamic multipole moments are neglected. Hence, fluid-mediated interactions are assumed to arise solely due to intramolecular forces. The hydrodynamic interactions (HI) are taken into account analytically by the preaveraged Oseen tensor, and numerically by the Rotne-Prager-Yamakawa tensor. The nonequilibrium character of the active process implies a dependence of the stationary-state properties on HI via the polymer relaxation times. In particular, at moderate activities, HI lead to a substantial shrinkage of flexible and semiflexible polymers to an extent far beyond shrinkage of comparable free-draining polymers; even flexible HI-polymers shrink, while active free-draining polymers swell monotonically. Large activities imply a reswelling, however, to a less extent than for non-HI polymers, caused by the shorter polymer relaxation times due to hydrodynamic interactions. The polymer mean square displacement is enhanced, and an activity-determined ballistic regime appears. Over a wide range of time scales, flexible active polymers exhibit a hydrodynamically governed subdiffusive regime, with an exponent significantly smaller than that of the Rouse and Zimm models of passive polymers. Compared to simulations, the analytical approach predicts a weaker hydrodynamic effect. Overall, hydrodynamic interactions modify the conformational and dynamical properties of active polymers substantially.

Collective motion of active Brownian particles with polar alignment.

We present a comprehensive computational study of the collective behavior emerging from the competition between self-propulsion, excluded volume interactions and velocity-alignment in a two-dimensional model of active particles. We consider an extension of the active brownian particles model where the self-propulsion direction of the particles aligns with the one of their neighbors. We analyze the onset of collective motion (flocking) in a low-density regime (10% surface area) and show that it is mainly controlled by the strength of velocity-alignment interactions: the competition between self-propulsion and crowding effects plays a minor role in the emergence of flocking. However, above the flocking threshold, the system presents a richer pattern formation scenario than analogous models without alignment interactions (active brownian particles) or excluded volume effects (Vicsek-like models). Depending on the parameter regime, the structure of the system is characterized by either a broad distribution of finite-sized polar clusters or the presence of an amorphous, highly fluctuating, large-scale traveling structure which can take a lane-like or band-like form (and usually a hybrid structure which is halfway in between both). We establish a phase diagram that summarizes collective behavior of polar active brownian particles and propose a generic mechanism to describe the complexity of the large-scale structures observed in systems of repulsive self-propelled particles.

Active Brownian Filamentous Polymers under Shear Flow.

The conformational and rheological properties of active filaments/polymers exposed to shear flow are studied analytically. Using the continuous Gaussian semiflexible polymer model extended by the activity, we derive analytical expressions for the dependence of the deformation, orientation, relaxation times, and viscosity on the persistence length, shear rate, and activity. The model yields a Weissenberg-number dependent shear-induced deformation, alignment, and shear thinning behavior, similarly to the passive counterpart. Thereby, the model shows an intimate coupling between activity and shear flow. As a consequence, activity enhances the shear-induced polymer deformation for flexible polymers. For semiflexible polymers/filaments, a nonmonotonic deformation is obtained because of the activity-induced shrinkage at moderate and swelling at large activities. Independent of stiffness, activity-induced swelling facilitates and enhances alignment and shear thinning compared to a passive polymer. In the asymptotic limit of large activities, a polymer length- and stiffness-independent behavior is obtained, with universal shear-rate dependencies for the conformations, dynamics, and rheology.