Validation and application of the lattice Boltzmann algorithm for a turbulent immiscible Rayleigh-Taylor system.

We develop a multicomponent lattice Boltzmann (LB) model for the two-dimensional Rayleigh-Taylor turbulence with a Shan-Chen pseudopotential implemented on GPUs. In the immiscible case, this method is able to accurately overcome the inherent numerical complexity caused by the complicated structure of the interface that appears in the fully developed turbulent regime. The accuracy of the LB model is tested both for early and late stages of instability. For the developed turbulent motion, we analyse the balance between different terms describing variations of the kinetic and potential energies. Then we analyse the role of the interface in the energy balance and also the effects of the vorticity induced by the interface in the energy dissipation. Statistical properties are compared for miscible and immiscible flows. Our results can also be considered as a first validation step to extend the application of LB model to three-dimensional immiscible Rayleigh-Taylor turbulence. This article is part of the theme issue 'Progress in mesoscale methods for fluid dynamics simulation'.

Effects of thermal fluctuations in the fragmentation of a nanoligament.

We study the effects of thermally induced capillary waves in the fragmentation of a liquid ligament into multiple nanodroplets. Our numerical implementation is based on a fluctuating lattice Boltzmann (LB) model for nonideal multicomponent fluids, including nonequilibrium stochastic fluxes mimicking the effects of molecular forces at the nanoscales. We quantitatively analyze the statistical distribution of the breakup times and the droplet volumes after the fragmentation process at changing the two relevant length scales of the problem, i.e., the thermal length scale and the ligament size. The robustness of the observed findings is also corroborated by quantitative comparisons with the predictions of sharp interface hydrodynamics. Beyond the practical importance of our findings for nanofluidic engineering devices, our study also explores a novel application of LB in the realm of nanofluidic phenomena.

Lattice Boltzmann simulations of droplet dynamics in time-dependent flows.

We study the deformation and dynamics of droplets in time-dependent flows using 3D numerical simulations of two immiscible fluids based on the lattice Boltzmann model (LBM). Analytical models are available in the literature, which assume the droplet shape to be an ellipsoid at all times (P.L. Maffettone, M. Minale, J. Non-Newton. Fluid Mech 78, 227 (1998); M. Minale, Rheol. Acta 47, 667 (2008)). Beyond the practical importance of using a mesoscale simulation to assess "ab initio" the robustness and limitations of such theoretical models, our simulations are also key to discuss --in controlled situations-- some relevant phenomenology related to the interplay between the flow time scales and the droplet time scales regarding the "transparency" transition for high enough shear frequencies for an external oscillating flow. This work may be regarded as a step forward to discuss extensions towards a novel DNS approach, describing the mesoscale physics of small droplets subjected to a generic hydrodynamical strain field, possibly mimicking the effect of a realistic turbulent flow on dilute droplet suspensions.

Thermal fluctuations of an interface near a contact line.

The effect of thermal fluctuations near a contact line of a liquid interface partially wetting an impenetrable substrate is studied analytically and numerically. Promoting both the interface profile and the contact line position to random variables, we explore the equilibrium properties of the corresponding fluctuating contact line problem based on an interfacial Hamiltonian involving a "contact" binding potential. To facilitate an analytical treatment, we consider the case of a one-dimensional interface. The effective boundary condition at the contact line is determined by a dimensionless parameter that encodes the relative importance of thermal energy and substrate energy at the microscopic scale. We find that this parameter controls the transition from a partial wetting to a pseudopartial wetting state, the latter being characterized by a thin prewetting film of fixed thickness. In the partial wetting regime, instead, the profile typically approaches the substrate via an exponentially thinning prewetting film. We show that, independently of the physics at the microscopic scale, Young's angle is recovered sufficiently far from the substrate. The fluctuations of the interface and of the contact line give rise to an effective disjoining pressure, exponentially decreasing with height. Fluctuations therefore provide a regularization of the singular contact forces occurring in the corresponding deterministic problem.

Lattice Boltzmann simulations of droplet formation in confined channels with thermocapillary flows.

Based on mesoscale lattice Boltzmann simulations with the "Shan-Chen" model, we explore the influence of thermocapillarity on the breakup properties of fluid threads in a microfluidic T-junction, where a dispersed phase is injected perpendicularly into a main channel containing a continuous phase, and the latter induces periodic breakup of droplets due to the cross-flowing. Temperature effects are investigated by switching on-off both positive-negative temperature gradients along the main channel direction, thus promoting a different thread dynamics with anticipated-delayed breakup. Numerical simulations are performed at changing the flow rates of both the continuous and dispersed phases, as well as the relative importance of viscous forces, surface tension forces, and thermocapillary stresses. The range of parameters is broad enough to characterize the effects of thermocapillarity on different mechanisms of breakup in the confined T-junction, including the so-called "squeezing" and "dripping" regimes, previously identified in the literature. Some simple scaling arguments are proposed to rationalize the observed behavior, and to provide quantitative guidelines on how to predict the droplet size after breakup.

Cooperativity flows and shear-bandings: a statistical field theory approach.

Cooperativity effects have been proposed to explain the non-local rheology in the dynamics of soft jammed systems. Based on the analysis of the free-energy model proposed by L. Bocquet, A. Colin and A. Ajdari, Phys. Rev. Lett., 2009, 103, 036001, we show that cooperativity effects resulting from the non-local nature of the fluidity (inverse viscosity) are intimately related to the emergence of shear-banding configurations. This connection materializes through the onset of inhomogeneous compact solutions (compactons), wherein the fluidity is confined to finite-support subregions of the flow and strictly zero elsewhere. The compacton coexistence with regions of zero fluidity ("non-flowing vacuum") is shown to be stabilized by the presence of mechanical noise, which ultimately shapes up the equilibrium distribution of the fluidity field, the latter acting as an order parameter for the flow-noflow transitions occurring in the material.

The importance of chemical potential in the determination of water slip in nanochannels.

We investigate the slip properties of water confined in graphite-like nanochannels by non-equilibrium molecular dynamics simulations, with the aim of identifying and analyze separately the influence of different physical quantities on the slip length. In a system under confinement but connected to a reservoir of fluid, the chemical potential is the natural control parameter: we show that two nanochannels characterized by the same macroscopic contact angle--but a different microscopic surface potential--do not exhibit the same slip length unless the chemical potential of water in the two channels is matched. Some methodological issues related to the preparation of samples for the comparative analysis in confined geometries are also discussed.

Fluctuating multicomponent lattice Boltzmann model.

Current implementations of fluctuating lattice Boltzmann equations (FLBEs) describe single component fluids. In this paper, a model based on the continuum kinetic Boltzmann equation for describing multicomponent fluids is extended to incorporate the effects of thermal fluctuations. The thus obtained fluctuating Boltzmann equation is first linearized to apply the theory of linear fluctuations, and expressions for the noise covariances are determined by invoking the fluctuation-dissipation theorem directly at the kinetic level. Crucial for our analysis is the projection of the Boltzmann equation onto the orthonormal Hermite basis. By integrating in space and time the fluctuating Boltzmann equation with a discrete number of velocities, the FLBE is obtained for both ideal and nonideal multicomponent fluids. Numerical simulations are specialized to the case where mean-field interactions are introduced on the lattice, indicating a proper thermalization of the system.

Internal dynamics and activated processes in soft-glassy materials.

Plastic rearrangements play a crucial role in the characterization of soft-glassy materials, such as emulsions and foams. Based on numerical simulations of soft-glassy systems, we study the dynamics of plastic rearrangements at the hydrodynamic scales where thermal fluctuations can be neglected. Plastic rearrangements require an energy input, which can be either provided by external sources, or made available through time evolution in the coarsening dynamics, in which the total interfacial area decreases as a consequence of the slow evolution of the dispersed phase from smaller to large droplets/bubbles. We first demonstrate that our hydrodynamic model can quantitatively reproduce such coarsening dynamics. Then, considering periodically oscillating strains, we characterize the number of plastic rearrangements as a function of the external energy-supply, and show that they can be regarded as activated processes induced by a suitable "noise" effect. Here we use the word noise in a broad sense, referring to the internal non-equilibrium dynamics triggered by spatial random heterogeneities and coarsening. Finally, by exploring the interplay between the internal characteristic time-scale of the coarsening dynamics and the external time-scale associated with the imposed oscillating strain, we show that the system exhibits the phenomenon of stochastic resonance, thereby providing further credit to the mechanical activation scenario.

Deformation and breakup of viscoelastic droplets in confined shear flow.

The deformation and breakup of Newtonian and viscoelastic droplets are studied in confined shear flow. Our numerical approach is based on a combination of lattice-Boltzmann models and finite difference schemes, the former used to model two immiscible fluids with variable viscosity ratio and the latter used to model the polymer dynamics. The kinetics of the polymers is introduced using constitutive equations for viscoelastic fluids with finitely extensible nonlinear elastic dumbbells with Peterlin's closure. We quantify the droplet response by changing the polymer relaxation time τ(P), the maximum extensibility L of the polymers, and the degree of confinement, i.e., the ratio of the droplet diameter to wall separation. In unconfined shear flow, the effects of droplet viscoelasticity on the critical capillary number Ca(cr) for breakup are moderate in all cases studied. However, in confined conditions a different behavior is observed: The critical capillary number of a viscoelastic droplet increases or decreases, depending on the maximum elongation of the polymers, the latter affecting the extensional viscosity of the polymeric solution. Force balance is monitored in the numerical simulations to validate the physical picture.

Direct evidence of plastic events and dynamic heterogeneities in soft-glasses.

By using fluid-kinetic simulations of confined and concentrated emulsion droplets, we investigate the nature of space non-homogeneity in soft-glassy dynamics and provide quantitative measurements of the statistical features of plastic events in the proximity of the yield-stress threshold. Above the yield stress, our results show the existence of a finite stress correlation scale, which can be mapped directly onto the cooperativity scale, recently introduced in the literature to capture non-local effects in the soft-glassy dynamics. In this regime, the emergence of a separate boundary (wall) rheology with higher fluidity than the bulk is highlighted in terms of near-wall spontaneous segregation of plastic events. Near the yield stress, where the cooperativity scale cannot be estimated with sufficient accuracy, the system shows a clear increase of the stress correlation scale, whereas plastic events exhibit intermittent clustering in time, with no preferential spatial location. A quantitative measurement of the space-time correlation associated with the motion of the interface of the droplets is key to spot the elastic rigidity of the system.

Sliding drops across alternating hydrophobic and hydrophilic stripes.

We perform a joint numerical and experimental study to systematically characterize the motion of 30 µl drops of pure water and of ethanol in water solutions, sliding over a periodic array of alternating hydrophobic and hydrophilic stripes with a large wettability contrast and a typical width of hundreds of microns. The fraction of the hydrophobic areas has been varied from about 20% to 80%. The effects of the heterogeneous patterning can be described by a renormalized value of the critical Bond number, i.e., the critical dimensionless force needed to depin the drop before it starts to move. Close to the critical Bond number we observe a jerky motion characterized by an evident stick-slip dynamics. As a result, dissipation is strongly localized in time, and the mean velocity of the drops can easily decrease by an order of magnitude compared to the sliding on the homogeneous surface. Lattice Boltzmann numerical simulations are crucial for disclosing to what extent the sliding dynamics can be deduced from the computed balance of capillary, viscous, and body forces by varying the Bond number, the surface composition, and the liquid viscosity. Beyond the critical Bond number, we characterize both experimentally and numerically the dissipation inside the droplet by studying the relation between the average velocity and the applied volume forces.

Tuning drop motion by chemical patterning of surfaces.

We report the results of extensive experimental studies of the sliding of water drops on chemically heterogeneous surfaces formed by square and triangular hydrophobic domains printed on glass surfaces and arranged in various symmetric patterns. Overall, the critical Bond number, that is, the critical dimensionless force needed to depin the drop, is found to be strongly affected by the shape and the spatial arrangement of the domains. Soon after the droplet begins to move, stick-slip motion is observed on all surfaces, although it is less pronounced than that on striped surfaces. On the triangular patterns, anisotropic behavior is found with drops sliding down faster when the tips of the glass hydrophilic triangles are pointing in the down-plane direction. Away from the critical Bond number, the dynamic regime depends mainly on the static contact angle and weakly on the actual surface pattern. Lattice Boltzmann numerical simulations are performed to validate the experimental results and test the importance of the viscous ratio between the droplet phase and the outer phase.

Interaction pressure tensor for a class of multicomponent lattice Boltzmann models.

We present a theory to obtain the pressure tensor for a class of nonideal multicomponent lattice Boltzmann models, thus extending the theory presented by X. Shan [Phys. Rev. E 77, 066702 (2008)] for single-component fluids. We obtain the correct form of the pressure tensor directly on the lattice and the resulting equilibrium properties are shown to agree very well with those measured from numerical simulations. Results are compared with those of alternative theories.

Stick-slip sliding of water drops on chemically heterogeneous surfaces.

We present a comprehensive study of water drops sliding down chemically heterogeneous surfaces formed by a periodic pattern of alternating hydrophobic and hydrophilic stripes. Drops are found to undergo a stick-slip motion whose average speed is an order of magnitude smaller than that measured on a homogeneous surface having the same static contact angle. This motion is the result of the periodic deformations of the drop interface when crossing the stripes. Numerical simulations confirm this view and are used to elucidate the principles underlying the experimental observations.

Convection in multiphase fluid flows using lattice Boltzmann methods.

We present high-resolution numerical simulations of convection in multiphase flows (boiling) using a novel algorithm based on a lattice Boltzmann method. We first study the thermodynamical and kinematic properties of the algorithm. Then, we perform a series of 3D numerical simulations changing the mean properties in the phase diagram and compare convection with and without phase coexistence at Rayleigh number Ra∼10(7). We show that in the presence of nucleating bubbles non-Oberbeck-Boussinesq effects develop, the mean temperature profile becomes asymmetric, and heat-transfer and heat-transfer fluctuations are enhanced, at all Ra studied. We also show that small-scale properties of velocity and temperature fields are strongly affected by the presence of the buoyant bubble leading to high non-gaussian profiles in the bulk.

Consistent pseudopotential interactions in lattice Boltzmann models.

We outline a systematic procedure on how to construct and derive interactions for nonideal lattice fluids. Using a mesoscopic approach based on exact lattice theories, we prove the consistency of the resulting diffuse interface theory with continuum thermodynamics. Translated in the framework of the so called "Shan-Chen" model for nonideal lattice fluids, this paper shows how to adjust the associated pseudopotentials to reproduce a free energy model based on a square gradient theory of equilibrium interfaces.

Heterogeneous diffuse interfaces: a new mechanism for arrested coarsening in binary mixtures. Heterogeneous diffuse interfaces.

We discuss the dynamics of binary fluid mixtures in which surface tension density is allowed to become locally negative within the interface, while still preserving positivity of the overall surface tension (heterogeneous diffuse interface). Numerical simulations of two-dimensional Ginzburg-Landau phase field equations implementing such mechanism and including hydrodynamic motion, show evidence of dynamically arrested domain coarsening. Under specific conditions on the functional form of the surface tension density, dynamical arrest can be interpreted in terms of the collective dynamics of metastable, non-linear excitations of the density field, named compactons, as they are localized to finite-size regions of configuration space and strictly zero elsewhere. Aside from compactons, the heterogeneous diffuse interface scenario appears to provide a robust mechanism for the interpretation of many aspects of soft-glassy behaviour in binary fluid mixtures.

Second-order closure in stratified turbulence: simulations and modeling of bulk and entrainment regions.

The parametrization of small-scale turbulent fluctuations in convective systems and in the presence of strong stratification is a key issue for many applied problems in oceanography, atmospheric science, and planetology. In the presence of stratification, one needs to cope with bulk turbulent fluctuations and with inversion regions, where temperature, density, or both develop highly nonlinear mean profiles due to the interactions between the turbulent boundary layer and the unmixed-stable-flow above or below it. We present a second-order closure able to cope simultaneously with both bulk and boundary layer regions, and we test it against high-resolution state-of-the-art two-dimensional numerical simulations in a convective and stratified belt for values of the Rayleigh number up to Ra∼10(10). Data are taken from a Rayleigh-Taylor system confined by the existence of an adiabatic gradient.

Phase-field model of long-time glasslike relaxation in binary fluid mixtures.

We present a new phase-field model for binary fluids, exhibiting typical signatures of soft-glassy behavior, such as long-time relaxation, aging, and long-term dynamical arrest. The present model allows the cost of building an interface to vanish locally within the interface, while preserving positivity of the overall surface tension. A crucial consequence of this property, which we prove analytically, is the emergence of free-energy minimizing density configurations, hereafter named "compactons," to denote their property of being localized to a finite-size region of space and strictly zero elsewhere (no tails). Thanks to compactness, any arbitrary superposition of compactons still is a free-energy minimizer, which provides a direct link between the complexity of the free-energy landscape and the morphological complexity of configurational space.