Phase separation kinetics and cluster dynamics in two-dimensional active dumbbell systems.

Molecular dynamics simulations were employed to investigate the phase separation process of a two-dimensional active Brownian dumbbell model. We evaluated the time dependence of the typical size of the dense component using the scaling properties of the structure factor, along with the averaged number of clusters and their radii of gyration. The growth observed is faster than in active disk models, and this effect is further enhanced under stronger activity. Next, we focused on studying the hexatic order of the clusters. The length associated with the orientational order increases algebraically with time and faster than for spherical active Brownian particles. Under weak active forces, most clusters exhibit a uniform internal orientational order. However, under strong forces, large clusters consist of domains with different orientational orders. We demonstrated that the latter configurations are not stable, and given sufficient time to evolve, they eventually achieve homogeneous configurations as well. No gas bubbles are formed within the clusters, even when there are patches of different hexatic order. Finally, attention was directed towards the geometry and motion of the clusters themselves. By employing a tracking algorithm, we showed that clusters smaller than the typical size at the observation time exhibit regular shapes, while larger ones display fractal characteristics. In between collisions or break-ups, the clusters behave as solid bodies. Their centers of mass undergo circular motion, with radii increasing with the cluster size. The angular velocity of the center of mass equals that of the constituents with respect to their center of mass. These observations were rationalised with a simple mechanical model.

Growth regimes in three-dimensional phase separation of liquid-vapor systems.

The liquid-vapor phase separation is investigated via lattice Boltzmann simulations in three dimensions. After expressing length and time scales in reduced physical units, we combined data from several large simulations (on 512^{3} nodes) with different values of viscosity, surface tension, and temperature, to obtain a single curve of rescaled length l[over ̂] as a function of rescaled time t[over ̂]. We find evidence of the existence of kinetic and inertial regimes with growth exponents α_{d}=1/2 and α_{i}=2/3 over several time decades, with a crossover from α_{d} to α_{i} at t[over ̂]≃1. This allows us to rule out the existence of a viscous regime with α_{v}=1 in three-dimensional liquid-vapor isothermal phase separation, differently from what happens in binary fluid mixtures. An in-depth analysis of the kinetics of the phase separation process, as well as a characterization of the morphology and the flow properties, are further presented in order to provide clues into the dynamics of the phase-separation process.

Phase behaviour and dynamics of three-dimensional active dumbbell systems.

We present a comprehensive numerical study of the phase behavior and dynamics of a three-dimensional active dumbbell system with attractive interactions. We demonstrate that attraction is essential for the system to exhibit nontrivial phases. We construct a detailed phase diagram by exploring the effects of the system's activity, density, and attraction strength. We identify several distinct phases, including a disordered, a gel, and a completely phase-separated phase. Additionally, we discover a novel dynamical phase, that we name percolating network, which is characterized by the presence of a spanning network of connected dumbbells. In the phase-separated phase we characterize numerically and describe analytically the helical motion of the dense cluster.

Topological phases and curvature-driven pattern formation in cholesteric shells.

We study the phase behaviour of cholesteric liquid crystal shells with different geometries. We compare the cases of tangential anchoring and no anchoring at the surface, focussing on the former case, which leads to a competition between the intrinsic tendency of the cholesteric to twist and the anchoring free energy which suppresses it. We then characterise the topological phases arising close to the isotropic-cholesteric transition. These typically consist of quasi-crystalline or amorphous tessellations of the surface by half-skyrmions, which are stable at lower and larger shell sizes, respectively. For ellipsoidal shells, defects in the tessellation couple to a local curvature, and according to the shell size, they either migrate to the poles or distribute uniformly on the surface. For toroidal shells, the variations in the local curvature of the surface stabilise heterogeneous phases where cholesteric or isotropic patterns coexist with hexagonal lattices of half-skyrmions.

Hydrodynamic effects on the liquid-hexatic transition of active colloids.

We study numerically the role of hydrodynamics in the liquid-hexatic transition of active colloids at intermediate activity, where motility induced phase separation (MIPS) does not occur. We show that in the case of active Brownian particles (ABP), the critical density of the transition decreases upon increasing the particle's mass, enhancing ordering, while self-propulsion has the opposite effect in the activity regime considered. Active hydrodynamic particles (AHP), instead, undergo the liquid-hexatic transition at higher values of packing fraction [Formula: see text] than the corresponding ABP, suggesting that hydrodynamics have the net effect of disordering the system. At increasing densities, close to the hexatic-liquid transition, we found in the case of AHP the appearance of self-sustained organized motion with clusters of particles moving coherently.

Cholesteric Shells: Two-Dimensional Blue Fog and Finite Quasicrystals.

We study the phase behavior of a quasi-two-dimensional cholesteric liquid crystal shell. We characterize the topological phases arising close to the isotropic-cholesteric transition and show that they differ in a fundamental way from those observed on a flat geometry. For spherical shells, we discover two types of quasi-two-dimensional topological phases: finite quasicrystals and amorphous structures, both made up of mixtures of polygonal tessellations of half-skyrmions. These structures generically emerge instead of regular double twist lattices because of geometric frustration, which disallows a regular hexagonal tiling of curved space. For toroidal shells, the variations in the local curvature of the surface stabilizes heterogeneous phases where cholesteric patterns coexist with hexagonal lattices of half-skyrmions. Quasicrystals and amorphous and heterogeneous structures could be sought experimentally by self-assembling cholesteric shells on the surface of emulsion droplets.

Soft channel formation and symmetry breaking in exotic active emulsions.

We use computer simulations to study the morphology and rheological properties of a bidimensional emulsion resulting from a mixture of a passive isotropic fluid and an active contractile polar gel, in the presence of a surfactant that favours the emulsification of the two phases. By varying the intensity of the contractile activity and of an externally imposed shear flow, we find three possible morphologies. For low shear rates, a simple lamellar state is obtained. For intermediate activity and shear rate, an asymmetric state emerges, which is characterized by shear and concentration banding at the polar/isotropic interface. A further increment in the active forcing leads to the self-assembly of a soft channel where an isotropic fluid flows between two layers of active material. We characterize the stability of this state by performing a dynamical test varying the intensity of the active forcing and shear rate. Finally, we address the rheological properties of the system by measuring the effective shear viscosity, finding that this increases as active forcing is increased-so that the fluid thickens with activity.

Rheology of active polar emulsions: from linear to unidirectional and inviscid flow, and intermittent viscosity.

The rheological behaviour of an emulsion made of an active polar component and an isotropic passive fluid is studied by lattice Boltzmann methods. Different flow regimes are found by varying the values of the shear rate and extensile activity (occurring, e.g., in microtubule-motor suspensions). By increasing the activity, a first transition occurs from the linear flow regime to spontaneous persistent unidirectional macro-scale flow, followed by another transition either to a (low shear) intermittent flow regime with the coexistence of states with positive, negative, and vanishing apparent viscosity, or to a (high shear) symmetric shear thinning regime. The different behaviours can be explained in terms of the dynamics of the polarization field close to the walls. A maximum entropy production principle selects the most likely states in the intermittent regime.

Lamellar ordering, droplet formation and phase inversion in exotic active emulsions.

We study numerically the behaviour of a two-dimensional mixture of a passive isotropic fluid and an active polar gel, in the presence of a surfactant favouring emulsification. Focussing on parameters for which the underlying free energy favours the lamellar phase in the passive limit, we show that the interplay between nonequilibrium and thermodynamic forces creates a range of multifarious exotic emulsions. When the active component is contractile (e.g., an actomyosin solution), moderate activity enhances the efficiency of lamellar ordering, whereas strong activity favours the creation of passive droplets within an active matrix. For extensile activity (occurring, e.g., in microtubule-motor suspensions), instead, we observe an emulsion of spontaneously rotating droplets of different size. By tuning the overall composition, we can create high internal phase emulsions, which undergo sudden phase inversion when activity is switched off. Therefore, we find that activity provides a single control parameter to design composite materials with a strikingly rich range of morphologies.

Non-equilibrium phase transition in a model for supercoiling-dependent DNA transcription.

We study a variant of a recently proposed non-equilibrium stochastic model for supercoiling-dependent transcription in DNA. In the case of a circular DNA molecule with overall positive supercoiling, we find a non-equilibrium phase transition between an absorbing phase, where all genes are switched off due to the supercoiling, and an active phase with a non-zero transcription rate. Mean field theory predicts that the transition should be continuous at a critical value of the background supercoiling, and we focus our analysis on this case. Our simulations suggest that the switch between the transcribed and silent phases may actually be a fluctuation-induced discontinuous transition, where the jump in the transcription rate decreases with the number of genes in the system.

Corner-transport-upwind lattice Boltzmann model for bubble cavitation.

Aiming to study the bubble cavitation problem in quiescent and sheared liquids, a third-order isothermal lattice Boltzmann model that describes a two-dimensional (2D) fluid obeying the van der Waals equation of state, is introduced. The evolution equations for the distribution functions in this off-lattice model with 16 velocities are solved using the corner-transport-upwind (CTU) numerical scheme on large square lattices (up to 6144×6144 nodes). The numerical viscosity and the regularization of the model are discussed for first- and second-order CTU schemes finding that the latter choice allows to obtain a very accurate phase diagram of a nonideal fluid. In a quiescent liquid, the present model allows us to recover the solution of the 2D Rayleigh-Plesset equation for a growing vapor bubble. In a sheared liquid, we investigated the evolution of the total bubble area, the bubble deformation, and the bubble tilt angle, for various values of the shear rate. A linear relation between the dimensionless deformation coefficient D and the capillary number Ca is found at small Ca but with a different factor than in equilibrium liquids. A nonlinear regime is observed for Ca≳0.2.

Lattice Boltzmann study of chemically-driven self-propelled droplets.

We numerically study the behavior of self-propelled liquid droplets whose motion is triggered by a Marangoni-like flow. This latter is generated by variations of surfactant concentration which affect the droplet surface tension promoting its motion. In the present paper a model for droplets with a third amphiphilic component is adopted. The dynamics is described by Navier-Stokes and convection-diffusion equations, solved by the lattice Boltzmann method coupled with finite-difference schemes. We focus on two cases. First, the study of self-propulsion of an isolated droplet is carried on and, then, the interaction of two self-propelled droplets is investigated. In both cases, when the surfactant migrates towards the interface, a quadrupolar vortex of the velocity field forms inside the droplet and causes the motion. A weaker dipolar field emerges instead when the surfactant is mainly diluted in the bulk. The dynamics of two interacting droplets is more complex and strongly depends on their reciprocal distance. If, in a head-on collision, droplets are close enough, the velocity field initially attracts them until a motionless steady state is achieved. If the droplets are vertically shifted, the hydrodynamic field leads to an initial reciprocal attraction followed by a scattering along opposite directions. This hydrodynamic interaction acts on a separation of some droplet radii otherwise it becomes negligible and droplets motion is only driven by the Marangoni effect. Finally, if one of the droplets is passive, this latter is generally advected by the fluid flow generated by the active one.

Large Fluctuations and Dynamic Phase Transition in a System of Self-Propelled Particles.

We study the statistics, in stationary conditions, of the work W_{τ} done by the active force in different systems of self-propelled particles in a time τ. We show the existence of a critical value W_{τ}^{†} such that fluctuations with W_{τ}>W_{τ}^{†} correspond to configurations where interaction between particles plays a minor role whereas those with W_{τ}

Switching dynamics in cholesteric liquid crystal emulsions.

In this work we numerically study the switching dynamics of a 2D cholesteric emulsion droplet immersed in an isotropic fluid under an electric field, which is either uniform or rotating with constant speed. The overall dynamics depend strongly on the magnitude and on the direction (with respect to the cholesteric axis) of the applied field, on the anchoring of the director at the droplet surface and on the elasticity. If the surface anchoring is homeotropic and a uniform field is parallel to the cholesteric axis, the director undergoes deep elastic deformations and the droplet typically gets stuck into metastable states which are rich in topological defects. When the surface anchoring is tangential, the effects due to the electric field are overall less dramatic, as a small number of topological defects form at equilibrium. The application of the field perpendicular to the cholesteric axis usually has negligible effects on the defect dynamics. The presence of a rotating electric field of varying frequency fosters the rotation of the defects and of the droplet as well, typically at a lower speed than that of the field, due to the inertia of the liquid crystal. If the surface anchoring is homeotropic, a periodic motion is found. Our results represent a first step to understand the dynamical response of a cholesteric droplet under an electric field and its possible application in designing novel liquid crystal-based devices.

Stochastic Model of Supercoiling-Dependent Transcription.

We propose a stochastic model for gene transcription coupled to DNA supercoiling, where we incorporate the experimental observation that polymerases create supercoiling as they unwind the DNA helix and that these enzymes bind more favorably to regions where the genome is unwound. Within this model, we show that when the transcriptionally induced flux of supercoiling increases, there is a sharp crossover from a regime where torsional stresses relax quickly and gene transcription is random, to one where gene expression is highly correlated and tightly regulated by supercoiling. In the latter regime, the model displays transcriptional bursts, waves of supercoiling, and up regulation of divergent or bidirectional genes. It also predicts that topological enzymes which relax twist and writhe should provide a pathway to down regulate transcription.

Pattern formation in liquid-vapor systems under periodic potential and shear.

In this paper the phase behavior and pattern formation in a sheared nonideal fluid under a periodic potential is studied. An isothermal two-dimensional formulation of a lattice Boltzmann scheme for a liquid-vapor system with the van der Waals equation of state is presented and validated. Shear is applied by moving walls and the periodic potential varies along the flow direction. A region of the parameter space, where in the absence of flow a striped phase with oscillating density is stable, will be considered. At low shear rates the periodic patterns are preserved and slightly distorted by the flow. At high shear rates the striped phase loses its stability and traveling waves on the interface between the liquid and vapor regions are observed. These waves spread over the whole system with wavelength only depending on the length of the system. Velocity field patterns, characterized by a single vortex, will also be shown.

Bistable defect structures in blue phase devices.

Blue phases are liquid crystals made up by networks of defects, or disclination lines. While existing phase diagrams show a striking variety of competing metastable topologies for these networks, very little is known as to how to kinetically reach a target structure, or how to switch from one to the other, which is of paramount importance for devices. We theoretically identify two confined blue phase I systems in which by applying an appropriate series of electric field it is possible to select one of two bistable defect patterns. Our results may be used to realize new generation and fast switching energy-saving bistable devices in ultrathin surface treated blue phase I wafers.

Shearing self-propelled suspensions: arrest of coarsening and suppression of giant density fluctuations.

We study the effect of a linear shear flow on a collection of interacting active, self-propelled particles modeled via the Vicsek model. The imposed flow has a dramatic effect on the behavior of the model. We find that in the presence of shear there is no order-disorder transition, and that coarsening of the domains is arrested. Shear also suppresses the so-called giant density fluctuations that are observed in the quiescent limit.

Thermal and hydrodynamic effects in the ordering of lamellar fluids.

Phase separation in a complex fluid with lamellar order has been studied in the case of cold thermal fronts propagating diffusively from external walls. The velocity hydrodynamic modes are taken into account by coupling the convection-diffusion equation for the order parameter to a generalized Navier-Stokes equation. The dynamical equations are simulated by implementing a hybrid method based on a lattice Boltzmann algorithm coupled to finite difference schemes. Simulations show that the ordering process occurs with morphologies depending on the speed of the thermal fronts or, equivalently, on the value of the thermal conductivity ξ. At large values of ξ, as in instantaneous quenching, the system is frozen in entangled configurations at high viscosity while it consists of grains with well-ordered lamellae at low viscosity. By decreasing the value of ξ, a regime with very ordered lamellae parallel to the thermal fronts is found. At very low values of ξ the preferred orientation is perpendicular to the walls in d=2, while perpendicular order is lost moving far from the walls in d=3.