Excluded volume effects on tangentially driven active ring polymers.

The conformational and dynamical properties of active ring polymers are studied by numerical simulations. The two-dimensionally confined polymer is modeled as a closed bead-spring chain, driven by tangential forces, put in contact with a heat bath described by the Brownian multiparticle collision dynamics. Both phantom polymers and chains comprising excluded volume interactions are considered for different bending rigidities. The size and shape are found to be dependent on persistence length, driving force, and bead mutual exclusion. The lack of excluded volume interactions is responsible for a shrinkage of active rings when increasing driving force in the flexible limit, while the presence induces a moderate swelling of chains. The internal dynamics of flexible phantom active rings shows activity-enhanced diffusive behavior at large activity values while, in the case of self-avoiding active chains, it is characterized by active ballistic motion not depending on stiffness. The long-time dynamics of active rings is marked by rotational motion whose period scales as the inverse of the applied tangential force, irrespective of persistence length and beads' self-exclusion.

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.

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.

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.

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.

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.

Semiflexible polymers under external fields confined to two dimensions.

The non-equilibrium structural and dynamical properties of semiflexible polymers confined to two dimensions are investigated by molecular dynamics simulations. Three different scenarios are considered: the force-extension relation of tethered polymers, the relaxation of an initially stretched semiflexible polymer, and semiflexible polymers under shear flow. We find quantitative agreement with theoretical predictions for the force-extension relation and the time dependence of the entropically contracting polymer. The semiflexible polymers under shear flow exhibit significant conformational changes at large shear rates, where less stiff polymers are extended by the flow, whereas rather stiff polymers are contracted. In addition, the polymers are aligned by the flow, thereby the two-dimensional semiflexible polymers behave similarly to flexible polymers in three dimensions. The tumbling times display a power-law dependence at high shear rate rates with an exponent comparable to the one of flexible polymers in three-dimensional systems.

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.

Phase separation of binary fluids with dynamic temperature.

Phase separation of binary fluids quenched by contact with cold external walls is considered. Navier-Stokes, convection-diffusion, and energy equations are solved by lattice Boltzmann method coupled with finite-difference schemes. At high viscosity, different morphologies are observed by varying the thermal diffusivity. In the range of thermal diffusivities with domains growing parallel to the walls, temperature and phase separation fronts propagate toward the inner of the system with power-law behavior. At low viscosity hydrodynamics favors rounded shapes, and complex patterns with different length scales appear. Off-symmetrical systems behave similarly but with more ordered configurations.

Hybrid lattice Boltzmann model for binary fluid mixtures.

A hybrid lattice Boltzmann method (LBM) for binary mixtures based on the free-energy approach is proposed. Nonideal terms of the pressure tensor are included as a body force in the LBM kinetic equations, used to simulate the continuity and Navier-Stokes equations. The convection-diffusion equation is studied by finite-difference methods. Differential operators are discretized in order to reduce the magnitude of spurious velocities. The algorithm has been shown to be stable and reproducing the correct equilibrium behavior in simple test configurations and to be Galilean invariant. Spurious velocities can be reduced by approximately an order of magnitude with respect to standard discretization procedure.

Two-dimensional fluctuating vesicles in linear shear flow.

The stochastic motion of a two-dimensional vesicle in linear shear flow is studied at finite temperature. In the limit of small deformations from a circle, Langevin-type equations of motion are derived, which are highly nonlinear due to the constraint of constant perimeter length. These equations are solved in the low-temperature limit and using a mean-field approach, in which the length constraint is satisfied only on average. The constraint imposes non-trivial correlations between the lowest deformation modes at low temperature. We also simulate a vesicle in a hydrodynamic solvent by using the multi-particle collision dynamics technique, both in the quasi-circular regime and for larger deformations, and compare the stationary deformation correlation functions and the time autocorrelation functions with theoretical predictions. Good agreement between theory and simulations is obtained.

Lattice Boltzmann simulation of thermal nonideal fluids.

A thermal lattice Boltzmann model for a van der Waals fluid is proposed. In the continuum, the model reproduces at second order of a Chapman-Enskog expansion, the theory recently introduced by A. Onuki [Phys. Rev. Lett. 94, 054501 (2005)]. Phase separation has been studied in a system quenched by contact with external walls. Pressure waves favor the thermalization of the system at initial times and the temperature, soon with respect to typical times of phase separation, becomes homogeneous in the bulk. Alternate layers of liquid and vapor form on the walls and disappear at late times.

Long-time behavior and different shear regimes in quenched binary mixtures.

The dependence on applied shear of the morphological and rheological properties of diffusive binary systems after a quench from the disordered state into the coexistence region is investigated. In particular the behavior of the late-time transversal size of domains L_{y} and of the maximum of excess viscosity (Deltaeta)_{M} is considered. Numerical results show the existence of two regimes corresponding to weak and strong shear separated by a shear rate of the order of gamma_{c} approximately 1t_{D} where t_{D} is the diffusive time. L_{y} and (Deltaeta)_{M} behave as L_{y} approximately gamma;{-alpha} and (Deltaeta)_{M} approximately gamma;{nu} with alpha=alpha_{s}=0.18+/-0.02 , nu=nu_{s}=-2.00+/-0.01 and alpha=alpha_{w}=0.25+/-0.01 , nu=nu_{w}=-0.68+/-0.04 in the strong- and weak-shear regimes, respectively. Differently from what was found in systems with fluctuating velocity field, it is confirmed that domains continue to grow at all times.

Lattice Boltzmann scheme for fluids with dynamic heterogeneities.

We introduce and discuss a three-dimensional mesoscopic lattice Boltzmann model for the numerical simulation of strongly-interacting fluids with dynamic inhomogeneities. The model is based on an extension of the standard lattice Boltzmann dynamics in which streaming between neighboring lattice sites is constrained by the value of the nonlocal density of the surrounding fluid. The resulting dynamics exhibits typical features of dynamically heterogeneous fluids, such as long-time relaxation, non-Gaussian density distributions and dynamic heterogeneities. Due to its intrinsically parallel dynamics and absence of statistical noise, the method is expected to compute significantly faster than molecular dynamics, Monte Carlo, and lattice glass models.

Morphologies and flow patterns in quenching of lamellar systems with shear.

We study the behavior of a fluid quenched from the disordered into the lamellar phase under the action of a shear flow. The dynamics of the system is described by Navier-Stokes and convection-diffusion equations with the pressure tensor and the chemical potential derived by the Brazovskii free energy. Our simulations are based on a mixed numerical method with the lattice Boltzmann equation and a finite difference scheme for Navier-Stokes and order parameter equations, respectively. We focus on cases where banded flows are observed with two different slopes for the component of velocity in the direction of the applied flow. Close to the walls the system reaches a lamellar order with very few defects, and the slope of the horizontal velocity is higher than the imposed shear rate. In the middle of the system the local shear rate is lower than the imposed one, and the system looks like a mixture of tilted lamellae, droplets, and small elongated domains. We refer to this as a region with a shear-induced structures (SIS) configuration. The local behavior of the stress shows that the system with the coexisting lamellar and SIS regions is in mechanical equilibrium. This phenomenon occurs, at fixed viscosity, for shear rates under a certain threshold; when the imposed shear rate is sufficiently large, lamellar order develops in the whole system. Effects of different viscosities have been also considered. The SIS region is observed only at low enough viscosity. We compare the above scenario with the usual one of shear banding. In particular, we do not find evidence for a plateau of the stress at varying imposed shear rates in the region with banded flow. We interpret our results as due to a tendency of the lamellar system to oppose the presence of the applied flow.

Lattice mesoscopic model of dynamically heterogeneous fluids.

We introduce a mesoscopic three-dimensional lattice Boltzmann model which attempts to mimic the physical features associated with cage effects in dynamically heterogeneous fluids. To this purpose, we extend the standard lattice Boltzmann dynamics with self-consistent constraints based on the nonlocal density of the surrounding fluid. The resulting dynamics exhibits typical features of dynamic heterogeneous fluids, such as non-Gaussian density distributions and long-time relaxation. Because of its intrinsically parallel dynamics, and absence of statistical noise, the method is expected to compute significantly faster than molecular dynamics, Monte Carlo, and lattice glass models.

Finite-difference lattice Boltzmann model with flux limiters for liquid-vapor systems.

In this paper we apply a finite difference lattice Boltzmann model to study the phase separation in a two-dimensional liquid-vapor system. Spurious numerical effects in macroscopic equations are discussed and an appropriate numerical scheme involving flux limiter techniques is proposed to minimize them and guarantee a better numerical stability at very low viscosity. The phase separation kinetics is investigated and we find evidence of two different growth regimes depending on the value of the fluid viscosity as well as on the liquid-vapor ratio.

Helical polymer in cylindrical confining geometries.

Using an algorithm for simulating equilibrium configurations, we study a fluctuating helical polymer either (i) contained in a cylindrical pore or (ii) wound around a cylindrical rod. We work in the regime where both the contour length and the persistence length of the helical polymer are much larger than the diameter of the cylinder. In case (i) we calculate the free energy of confinement and interpret it in terms of a wormlike chain in a pore with an effective diameter that depends on the parameters of the helix. In case (ii) we consider the possibility that one end of the helical polymer escapes from the rod and wanders away. The average numbers of turns at which the helix escapes or intersects the rod are measured in the simulations, as a function of the pitch p(0) . The behavior for large and small p(0) is explained with simple scaling arguments.