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The conformational and dynamical properties of isolated semiflexible active polar ring polymers are investigated analytically. A ring is modeled as a continuous Gaussian polymer exposed to tangential active forces. The analytical solution of the linear non-Hermitian equation of motion in terms of an eigenfunction expansion shows that ring conformations are independent of activity. In contrast, activity strongly affects the internal ring dynamics and yields characteristic time regimes, which are absent in passive rings. On intermediate timescales, flexible rings show an activity-enhanced diffusive regime, while semiflexible rings exhibit ballistic motion. Moreover, a second active time regime emerges on longer timescales, where rings display a snake-like motion, which is reminiscent to a tank-treading rotational dynamics in shear flow, dominated by the mode with the longest relaxation time.

The erythrocyte (or red blood cell) sedimentation rate (ESR) is commonly interpreted as a measure of cell aggregation and as a biomarker of inflammation. It is well known that an increase of fibrinogen concentration, an aggregation-inducing protein for erythrocytes, leads to an increase of the sedimentation rate of erythrocytes, which is generally explained through the formation and faster settling of large disjoint aggregates. However, many aspects of erythrocyte sedimentation conform well with the collapse of a particle gel rather than with the sedimentation of disjoint aggregates. Using experiments and cell-level numerical simulations, we systematically investigate the dependence of ESR on fibrinogen concentration and its relation to the microstructure of the gel-like erythrocyte suspension. We show that for physiological aggregation interactions, an increase in the attraction strength between cells results in a cell network with larger void spaces. This geometrical change in the network structure occurs due to anisotropic shape and deformability of erythrocytes and leads to an increased gel permeability and faster sedimentation. Our results provide a comprehensive relation between the ESR and the cell-level structure of erythrocyte suspensions and support the gel hypothesis in the interpretation of blood sedimentation.

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.

What is the optimal distribution of two types of crystalline phases on the surface of icosahedral shells, such as of many viral capsids? We here investigate the distribution of a thin layer of soft material on a crystalline convex icosahedral shell. We demonstrate how the shapes of spherical viruses can be understood from the perspective of elasticity theory of thin two-component shells. We develop a theory of shape transformations of an icosahedral shell upon addition of a softer, but still crystalline, material onto its surface. We show how the soft component "invades" the regions with the highest elastic energy and stress imposed by the 12 topological defects on the surface. We explore the phase diagram as a function of the surface fraction of the soft material, the shell size, and the incommensurability of the elastic moduli of the rigid and soft phases. We find that, as expected, progressive filling of the rigid shell by the soft phase starts from the most deformed regions of the icosahedron. With a progressively increasing soft-phase coverage, the spherical segments of domes are filled first (12 vertices of the shell), then the cylindrical segments connecting the domes (30 edges) are invaded, and, ultimately, the 20 flat faces of the icosahedral shell tend to be occupied by the soft material. We present a detailed theoretical investigation of the first two stages of this invasion process and develop a model of morphological changes of the cone structure that permits noncircular cross sections. In conclusion, we discuss the biological relevance of some structures predicted from our calculations, in particular for the shape of viral capsids.

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 agents-like phoretic particles, bacteria, sperm, and cytoskeletal filaments in motility assays-show a large variety of motility-induced collective behaviors, such as aggregation, clustering, and phase separation. The behavior of dense suspensions of engineered phoretic particles and of bacteria during biofilm formation is determined by two qualitatively different physical mechanisms: (i) volume exclusion (short-range steric repulsion) and (ii) quorum sensing (longer-range reduced propulsion due to alteration of the local chemical environment). To systematically characterize such systems, we study semi-penetrable self-propelled rods in two dimensions, with a propulsion force that decreases with increasing local rod density, by employing Brownian dynamics simulations. Volume exclusion and quorum sensing both lead to phase separation; however, the structure of the systems and the rod dynamics vastly differ. Quorum sensing enhances the polarity of the clusters, induces perpendicularity of rods at the cluster borders, and enhances cluster formation. For systems where the rods essentially become passive at high densities, formation of asters and stripes is observed. Systems of rods with larger aspect ratios show more ordered structures compared to those with smaller aspect ratios, due to their stronger alignment, with almost circular asters for strongly density-dependent propulsion force. With increasing range of the quorum-sensing interaction, the local density decreases, asters become less stable, and polar hedgehog clusters and clusters with domains appear.

Hydrodynamic fluctuations in simple fluids under shear flow are demonstrated to be spatially correlated, in contrast to the fluctuations at equilibrium, using mesoscopic hydrodynamic simulations. The simulation results for the equal-time hydrodynamic correlations in a multiparticle collision dynamics (MPC) fluid in shear flow are compared with the explicit expressions obtained from fluctuating hydrodynamics calculations. For large wave vectors k, the nonequilibrium contributions to transverse and longitudinal velocity correlations decay as k^{-4} for wave vectors along the flow direction and as k^{-2} for the off-flow directions. For small wave vectors, a crossover to a slower decay occurs, indicating long-range correlations in real space. The coupling between the transverse velocity components, which vanishes at equilibrium, also exhibits a k^{-2} dependence on the wave vector. In addition, we observe a quadratic dependency on the shear rate of the nonequilibrium contribution to pressure.

The friction and diffusion coefficients of rigid spherical colloidal particles dissolved in a fluid are determined from velocity and force autocorrelation functions by mesoscale hydrodynamic simulations. Colloids with both slip and no-slip boundary conditions are considered, which are embedded in fluids modeled by multiparticle collision dynamics with and without angular momentum conservation. For no-slip boundary conditions, hydrodynamics yields the well-known Stokes law, while for slip boundary conditions the lack of angular momentum conservation leads to a reduction of the hydrodynamic friction coefficient compared to the classical result. The colloid diffusion coefficient is determined by integration of the velocity autocorrelation function, where the numerical result at shorter times is combined with the theoretical hydrodynamic expression for longer times. The suitability of this approach is confirmed by simulations of sedimenting colloids. In general, we find only minor deviations from the Stokes-Einstein relation, which even disappear for larger colloids. Importantly, for colloids with slip boundary conditions, our simulation results contradict the frequently assumed additivity of local and hydrodynamic diffusion coefficients.