Supercoiled ring polymers under shear flow.

We apply monomer-resolved computer simulations of supercoiled ring polymers under shear, taking full account of the hydrodynamic interactions, accompanied, in parallel, by simulations in which these are switched off. The combination of bending and torsional rigidities inherent in these polymers, in conjunction with hydrodynamics, has a profound impact on their flow properties. In contrast to their flexible counterparts, which dramatically deform and inflate under shear [Liebetreu et al., Commun. Mater. 2020, 1, 4], supercoiled rings undergo only weak changes in their overall shape and they display both a reduced propensity to tumbling (at fixed Weissenberg number) and a much stronger orientational resistance with respect to their flexible counterparts. In the presence of hydrodynamic interactions, the coupling of the polymer to solvent flow is capable of bringing about a topological transformation of writhe to twist at strong shear upon conservation of the overall linking number.

Asymmetric bistability of chiral particle orientation in viscous shear flows.

The migration of helical particles in viscous shear flows plays a crucial role in chiral particle sorting. Attaching a nonchiral head to a helical particle leads to a rheotactic torque inducing particle reorientation. This phenomenon is responsible for bacterial rheotaxis observed for flagellated bacteria as Escherichia coli in shear flows. Here, we use a high-resolution microprinting technique to fabricate microparticles with controlled and tunable chiral shape consisting of a spherical head and helical tails of various pitch and handedness. By observing the fully time-resolved dynamics of these microparticles in microfluidic channel flow, we gain valuable insights into chirality-induced orientation dynamics. Our experimental model system allows us to examine the effects of particle elongation, chirality, and head heaviness for different flow rates on the orientation dynamics, while minimizing the influence of Brownian noise. Through our model experiments, we demonstrate the existence of asymmetric bistability of the particle orientation perpendicular to the flow direction. We quantitatively explain the particle equilibrium orientations as a function of particle properties, initial conditions and flow rates, as well as the time-dependence of the reorientation dynamics through a theoretical model. The model parameters are determined using boundary element simulations, and excellent agreement with experiments is obtained without any adjustable parameters. Our findings lead to a better understanding of chiral particle transport and bacterial rheotaxis and might allow the development of targeted delivery applications.

Multi-particle collision dynamics for a coarse-grained model of soft colloids applied to ring polymers.

The simulation of polymer solutions often requires the development of methods that accurately include hydrodynamic interactions. Resolution on the atomistic scale is too computationally expensive to cover mesoscopic time and length scales on which the interesting polymer phenomena are observed. Therefore, coarse-graining methods have to be applied. In this work, the solvent is simulated using the well-established multi-particle collision dynamics scheme, and for the polymer, different coarse-graining methods are employed and compared against the monomer resolved Kremer-Grest model by their resulting diffusion coefficients. This research builds on previous work [Ruiz-Franco et al., J. Chem. Phys. 151, 074902 (2019)], in which star polymers and linear chains in a solvent were simulated and two different coarse-graining methods were developed, in order to increase computational efficiency. The present work extends this approach to ring polymers and seeks to refine one of the authors' proposed model: the penetrable soft colloid model. It was found that both proposed models are not well suited to ring polymers; however, the introduction of a factor to the PSC model delivers satisfying results for the diffusion behavior by regulating the interaction intensity with the solvent.

Microswimmers learning chemotaxis with genetic algorithms.

Various microorganisms and some mammalian cells are able to swim in viscous fluids by performing nonreciprocal body deformations, such as rotating attached flagella or by distorting their entire body. In order to perform chemotaxis (i.e., to move toward and to stay at high concentrations of nutrients), they adapt their swimming gaits in a nontrivial manner. Here, we propose a computational model, which features autonomous shape adaptation of microswimmers moving in one dimension toward high field concentrations. As an internal decision-making machinery, we use artificial neural networks, which control the motion of the microswimmer. We present two methods to measure chemical gradients, spatial and temporal sensing, as known for swimming mammalian cells and bacteria, respectively. Using the genetic algorithm NeuroEvolution of Augmenting Topologies, surprisingly simple neural networks evolve. These networks control the shape deformations of the microswimmers and allow them to navigate in static and complex time-dependent chemical environments. By introducing noisy signal transmission in the neural network, the well-known biased run-and-tumble motion emerges. Our work demonstrates that the evolution of a simple and interpretable internal decision-making machinery coupled to the environment allows navigation in diverse chemical landscapes. These findings are of relevance for intracellular biochemical sensing mechanisms of single cells or for the simple nervous system of small multicellular organisms such as Caenorhabditis elegans.

Mesoscale modelling of polymer aggregate digestion.

We use mesoscale simulations to gain insight into the digestion of biopolymers by studying the break-up dynamics of polymer aggregates (boluses) bound by physical cross-links. We investigate aggregate evolution, establishing that the linking bead fraction and the interaction energy are the main parameters controlling stability with respect to diffusion. We show via a simplified model that chemical breakdown of the constituent molecules causes aggregates that would otherwise be stable to disperse. We further investigate breakdown of biopolymer aggregates in the presence of fluid flow. Shear flow in the absence of chemical breakdown induces three different regimes depending on the flow Weissenberg number ( W i ). i) At W i ≪ 1 , shear flow has a negligible effect on the aggregates. ii) At W i ∼ 1 , the aggregates behave approximately as solid bodies and move and rotate with the flow. iii) At W i ≫ 1 , the energy input due to shear overcomes the attractive cross-linking interactions and the boluses are broken up. Finally, we study bolus evolution under the combined action of shear flow and chemical breakdown, demonstrating a synergistic effect between the two at high reaction rates.

Chirality-induced bacterial rheotaxis in bulk shear flows.

Interaction of swimming bacteria with flows controls their ability to explore complex environments, crucial to many societal and environmental challenges and relevant for microfluidic applications such as cell sorting. Combining experimental, numerical, and theoretical analysis, we present a comprehensive study of the transport of motile bacteria in shear flows. Experimentally, we obtain with high accuracy and, for a large range of flow rates, the spatially resolved velocity and orientation distributions. They are in excellent agreement with the simulations of a kinematic model accounting for stochastic and microhydrodynamic properties and, in particular, the flagella chirality. Theoretical analysis reveals the scaling laws behind the average rheotactic velocity at moderate shear rates using a chirality parameter and explains the reorientation dynamics leading to saturation at large shear rates from the marginal stability of a fixed point. Our findings constitute a full understanding of the physical mechanisms and relevant parameters of bacteria bulk rheotaxis.

Frequency-dependent higher-order Stokes singularities near a planar elastic boundary: Implications for the hydrodynamics of an active microswimmer near an elastic interface.

The emerging field of self-driven active particles in fluid environments has recently created significant interest in the biophysics and bioengineering communities owing to their promising future for biomedical and technological applications. These microswimmers move autonomously through aqueous media, where under realistic situations they encounter a plethora of external stimuli and confining surfaces with peculiar elastic properties. Based on a far-field hydrodynamic model, we present an analytical theory to describe the physical interaction and hydrodynamic couplings between a self-propelled active microswimmer and an elastic interface that features resistance toward shear and bending. We model the active agent as a superposition of higher-order Stokes singularities and elucidate the associated translational and rotational velocities induced by the nearby elastic boundary. Our results show that the velocities can be decomposed in shear and bending related contributions which approach the velocities of active agents close to a no-slip rigid wall in the steady limit. The transient dynamics predict that contributions to the velocities of the microswimmer due to bending resistance are generally more pronounced than those due to shear resistance. Bending can enhance (suppress) the velocities resulting from higher-order singularities whereas the shear related contribution decreases (increases) the velocities. Most prominently, we find that near an elastic interface of only energetic resistance toward shear deformation, such as that of an elastic capsule designed for drug delivery, a swimming bacterium undergoes rotation of the same sense as observed near a no-slip wall. In contrast to that, near an interface of only energetic resistance toward bending, such as that of a fluid vesicle or liposome, we find a reversed sense of rotation. Our results provide insight into the control and guidance of artificial and synthetic self-propelling active microswimmers near elastic confinements.

Oscillatory surface rheotaxis of swimming E. coli bacteria.

Bacterial contamination of biological channels, catheters or water resources is a major threat to public health, which can be amplified by the ability of bacteria to swim upstream. The mechanisms of this 'rheotaxis', the reorientation with respect to flow gradients, are still poorly understood. Here, we follow individual E. coli bacteria swimming at surfaces under shear flow using 3D Lagrangian tracking and fluorescent flagellar labelling. Three transitions are identified with increasing shear rate: Above a first critical shear rate, bacteria shift to swimming upstream. After a second threshold, we report the discovery of an oscillatory rheotaxis. Beyond a third transition, we further observe coexistence of rheotaxis along the positive and negative vorticity directions. A theoretical analysis explains these rheotaxis regimes and predicts the corresponding critical shear rates. Our results shed light on bacterial transport and reveal strategies for contamination prevention, rheotactic cell sorting, and microswimmer navigation in complex flow environments.

Dynamics of individual Brownian rods in a microchannel flow.

We study the orientational dynamics of heavy silica microrods flowing through a microfluidic channel. Comparing experiments and Brownian dynamics simulations we identify different particle orbits, in particular in-plane tumbling behavior, which cannot be explained by classical Jeffery theory, and we relate this behavior to the rotational diffusion of the rods. By constructing the full, three-dimensional, orientation distribution, we describe the rod trajectories and quantify the persistence of Jeffery orbits using temporal correlation functions of the Jeffery constant. We find that our colloidal rods lose memory of their initial configuration in about a second, corresponding to half a Jeffery period.

Driven spheres, ellipsoids and rods in explicitly modeled polymer solutions.

Understanding the transport of driven nano- and micro-particles in complex fluids is of relevance for many biological and technological applications. Here we perform hydrodynamic multiparticle collision dynamics simulations of spherical and elongated particles driven through polymeric fluids containing different concentrations of polymers. We determine the mean particle velocities which are larger than expected from Stokes law for all particle shapes and polymer densities. Furthermore we measure the fluid flow fields and local polymer density and polymer conformation around the particles. We find that polymer-depleted regions close to the particles are responsible for an apparent tangential slip velocity which accounts for the measured flow fields and transport velocities. A simple two-layer fluid model gives a good match to the simulation results.

Simulating squirmers with multiparticle collision dynamics.

Multiparticle collision dynamics is a modern coarse-grained simulation technique to treat the hydrodynamics of Newtonian fluids by solving the Navier-Stokes equations. Naturally, it also includes thermal noise. Initially it has been applied extensively to spherical colloids or bead-spring polymers immersed in a fluid. Here, we review and discuss the use of multiparticle collision dynamics for studying the motion of spherical model microswimmers called squirmers moving in viscous fluids.

Focusing and Sorting of Ellipsoidal Magnetic Particles in Microchannels.

We present a simple method to control the position of ellipsoidal magnetic particles in microchannel Poiseuille flow at low Reynolds number using a static uniform magnetic field. The magnetic field is utilized to pin the particle orientation, and the hydrodynamic interactions between ellipsoids and channel walls allow control of the transverse position of the particles. We employ a far-field hydrodynamic theory and simulations using the boundary element method and Brownian dynamics to show how magnetic particles can be focused and segregated by size and shape. This is of importance for particle manipulation in lab-on-a-chip devices.

Phase separation and coexistence of hydrodynamically interacting microswimmers.

A striking feature of the collective behavior of spherical microswimmers is that for sufficiently strong self-propulsion they phase-separate into a dense cluster coexisting with a low-density disordered surrounding. Extending our previous work, we use the squirmer as a model swimmer and the particle-based simulation method of multi-particle collision dynamics to explore the influence of hydrodynamics on their phase behavior in a quasi-two-dimensional geometry. The coarsening dynamics towards the phase-separated state is diffusive in an intermediate time regime followed by a final ballistic compactification of the dense cluster. We determine the binodal lines in a phase diagram of Péclet number versus density. Interestingly, the gas binodals are shifted to smaller densities for increasing mean density or dense-cluster size, which we explain using a recently introduced pressure balance [S. C. Takatori, et al., Phys. Rev. Lett. 2014, 113, 028103] extended by a hydrodynamic contribution. Furthermore, we find that for pushers and pullers the binodal line is shifted to larger Péclet numbers compared to neutral squirmers. Finally, when lowering the Péclet number, the dense phase transforms from a hexagonal "solid" to a disordered "fluid" state.

Detention Times of Microswimmers Close to Surfaces: Influence of Hydrodynamic Interactions and Noise.

After colliding with a surface, microswimmers reside there during the detention time. They accumulate and may form complex structures such as biofilms. We introduce a general framework to calculate the distribution of detention times using the method of first-passage times and study how rotational noise and hydrodynamic interactions influence the escape from a surface. We compare generic swimmer models to the simple active Brownian particle. While the respective detention times of source dipoles are smaller, the ones of pullers are larger by up to several orders of magnitude, and pushers show both trends. We apply our results to the more realistic squirmer model, for which we use lubrication theory, and validate them by simulations with multiparticle collision dynamics.

Hydrodynamics determines collective motion and phase behavior of active colloids in quasi-two-dimensional confinement.

We study the collective motion of confined spherical microswimmers such as active colloids which we model by so-called squirmers. To simulate hydrodynamic flow fields including thermal noise, we use the method of multiparticle collision dynamics. We demonstrate that hydrodynamic near fields acting between squirmers as well as between squirmers and bounding walls crucially determine their collective motion. In particular, with increasing density we observe a clear phase separation into a gaslike and cluster phase for neutral squirmers whereas strong pushers and pullers more gradually approach the hexagonal cluster state.

Periodic and quasiperiodic motion of an elongated microswimmer in Poiseuille flow.

We study the dynamics of a prolate spheroidal microswimmer in Poiseuille flow for different flow geometries. When moving between two parallel plates or in a cylindrical microchannel, the swimmer performs either periodic swinging or periodic tumbling motion. Although the trajectories of spherical and elongated swimmers are qualitatively similar, the swinging and tumbling frequency strongly depends on the aspect ratio of the swimmer. In channels with reduced symmetry the swimmers perform quasiperiodic motion which we demonstrate explicitly for swimming in a channel with elliptical cross-section.

Nonlinear dynamics of a microswimmer in Poiseuille flow.

We study the three-dimensional dynamics of a spherical microswimmer in cylindrical Poiseuille flow which can be mapped onto a Hamiltonian system. Swinging and tumbling trajectories are identified. In 2D they are equivalent to oscillating and circling solutions of a mathematical pendulum. Hydrodynamic interactions between the swimmer and confining channel walls lead to dissipative dynamics and result in stable trajectories, different for pullers and pushers. We demonstrate this behavior in the dipole approximation of the swimmer and with simulations using the method of multiparticle collision dynamics.

Flow loading induces oscillatory trajectories in a bloodstream parasite.

The dynamics of isolated microswimmers are studied in bounded flow using the African trypanosome, a unicellular parasite, as the model organism. With the help of a microfluidics platform, cells are subjected to flow and found to follow an oscillatory path that is well fit by a sine wave. The frequency and amplitudes of the oscillatory trajectories are dependent on the flow velocity and cell orientation. When traveling in such a manner, trypanosomes orient upstream while downstream-facing cells tumble within the same streamline. A comparison with immotile trypanosomes demonstrates that self-propulsion is essential to the trajectories of trypanosomes even at flow velocities up to ∼40 times higher than their own swimming speed. These studies reveal important swimming dynamics that may be generally pertinent to the transport of microswimmers in flow and may be relevant to microbial pathogenesis.