Coexistence of Active and Hydrodynamic Turbulence in Two-Dimensional Active Nematics.

In active nematic liquid crystals, activity is able to drive chaotic spatiotemporal flows referred to as active turbulence. Active turbulence has been characterized through theoretical and experimental work as a low Reynolds number phenomenon. We show that, in two dimensions, the active forcing alone is able to trigger hydrodynamic turbulence leading to the coexistence of active and inertial turbulence. This type of flow develops for sufficiently active and extensile flow-aligning nematics. We observe that the combined effect of an extensile nematic and large values of the flow-aligning parameter leads to a broadening of the elastic energy spectrum that promotes a growth of kinetic energy able to trigger an inverse energy cascade.

Drag and lift coefficients of ellipsoidal particles under rarefied flow conditions.

The capability to simulate a two-way coupled interaction between a rarefied gas and an arbitrary-shaped colloidal particle is important for many practical applications, such as aerospace engineering, lung drug delivery, and semiconductor manufacturing. By means of numerical simulations based on the direct-simulation Monte Carlo (DSMC) method, we investigate the influence of the orientation of the particle and rarefaction on the drag and lift coefficients, in the case of prolate and oblate ellipsoidal particles immersed in a uniform ambient flow. This is done by modeling the solid particles using a cut-cell algorithm embedded within our DSMC solver. In this approach, the surface of the particle is described by its analytical expression and the microscopic gas-solid interactions are computed exactly using a ray-tracing technique. The measured drag and lift coefficients are used to extend the correlations, based on the sine-squared drag law, available in the continuum regime to the rarefied regime, focusing on the transitional and free-molecular regimes. The functional forms of the correlations for the ellipsoidal particles are chosen as a generalization from the spherical case. We show that the fits over the data from numerical simulations can be extended to regimes outside the simulated range of Kn. Our approach allows to achieve a higher precision when compared with existing predictive models from the literature. Finally, we underline the importance of this work in providing correlations for nonspherical particles that can be used for point-particle Euler-Lagrangian simulations to address the problem of contamination from finite-size particles in high-tech mechanical systems.

Influence of numerical resolution on the dynamics of finite-size particles with the lattice Boltzmann method.

We investigate and compare the accuracy and efficiency of different numerical approaches to model the dynamics of finite-size particles using the lattice Boltzmann method (LBM). This includes the standard bounce-back (BB) and the equilibrium interpolation (EI) schemes. To accurately compare the different implementations, we first introduce a boundary condition to approximate the flow properties of an unbounded fluid in a finite simulation domain, taking into account the perturbation induced by a moving particle. We show that this boundary treatment is efficient in suppressing detrimental effects on the dynamics of spherical and ellipsoidal particles arising from the finite size of the simulation domain. We then investigate the performances of the BB and EI schemes in modeling the dynamics of a spherical particle settling under Stokes conditions, which can now be reproduced with great accuracy thanks to the treatment of the exterior boundary. We find that the EI scheme outperforms the BB scheme in providing a better accuracy scaling with respect to the resolution of the settling particle, while suppressing finite-size effects due to the particle discretization on the lattice grid. Additionally, in order to further increase the capability of the algorithm in modeling particles of sizes comparable to the lattice spacing, we propose an improvement to the EI scheme, the complete equilibrium interpolation (CEI). This approach allows us to accurately capture the boundaries of the particle also when located between two fluid nodes. We evaluate the CEI performance in solving the dynamics of an under-resolved particle under analogous Stokes conditions and also for the case of a rotating ellipsoid in a shear flow. Finally, we show that EI and CEI are able to recover the correct flow solutions also at small, but finite, Reynolds number. Adopting the CEI scheme it is not only possible to detect particles with zero lattice occupation, but also to increase up to one order of magnitude the accuracy of the dynamics of particles with a size comparable to the lattice spacing with respect to the BB and the EI schemes.

Numerical study of heat transfer in Rayleigh-Bénard convection under rarefied gas conditions.

The focus of this research is to delineate the thermal behavior of a rarefied monatomic gas confined between horizontal hot and cold walls, physically known as rarefied Rayleigh-Bénard (RB) convection. Convection in a rarefied gas appears only for high temperature differences between the horizontal boundaries, where nonlinear distributions of temperature and density make it different from the classical RB problem. Numerical simulations adopting the direct simulation Monte Carlo approach are performed to study the rarefied RB problem for a cold to hot wall temperature ratio equal to r=0.1 and different rarefaction conditions. Rarefaction is quantified by the Knudsen number, Kn. To investigate the long-time thermal behavior of the system two ways are followed to measure the heat transfer: (i) measurements of macroscopic hydrodynamic variables in the bulk of the flow and (ii) measurements at the microscopic scale based on the molecular evaluation of the energy exchange between the isothermal wall and the fluid. The measurements based on the bulk and molecular scales agreed well. Hence, both approaches are considered in evaluations of the heat transfer in terms of the Nusselt number, Nu. To characterize the flow properly, a modified Rayleigh number (Ra_{m}) is defined to take into account the nonlinear temperature and density distributions at the pure conduction state. Then the limits of instability, indicating the transition of the conduction state into a convection state, at the low and large Froude asymptotes are determined based on Ra_{m}. At the large Froude asymptote, simulations following the onset of convection showed a relatively small range for the critical Rayleigh (Ra_{m}=1770±15) that flow instability occurs at each investigated rarefaction degree. Moreover, we measured the maximum Nusselt values Nu_{max} at each investigated Kn. It was observed that for Kn≥0.02, Nu_{max} decreases linearly until the transition to conduction at Kn≈0.03, known as the rarefaction limit for r=0.1, occurs. At the low Froude (parametric) asymptote, the emergence of a highly stratified flow is the prime suspect of the transition to conduction. The critical Ra_{m} in which this transition occurs is then determined at each Kn. The comparison of this critical Rayleigh versus Kn also shows a linear decrease from Ra_{m}≈7400 at Kn=0.02 to Ra_{m}≈1770 at Kn≈0.03.

Graphene-Induced Improvements of Perovskite Solar Cell Stability: Effects on Hot-Carriers.

Hot-carriers, that is, charge carriers with an effective temperature higher than that of the lattice, may contribute to the high power conversion efficiency (PCE) shown by perovskite-based solar cells (PSCs), which are now competitive with silicon solar cells. Hot-carriers lose their excess energy in very short times, typically in a few picoseconds after excitation. For this reason, the carrier dynamics occurring on this time scale are extremely important in determining the participation of hot-carriers in the photovoltaic process. However, the stability of PSCs over time still remains an issue that calls for a solution. In this work, we demonstrate that the insertion of graphene flakes into the mesoscopic TiO2 scaffold leads to stable values of carrier temperature. In PSCs aged over 1 week, we indeed observe that in the graphene-free perovskite cells the carrier temperature decreases by about 500 K from 1800 to 1300 K, while the graphene-containing cell shows a reduction of less than 200 K after the same aging time delay. The stability of the carrier temperature reflects the stability of the perovskite nanocrystals embedded in the mesoporous graphene-TiO2 layer. Our results, based on femtosecond transient absorption measurements, show that the insertion of graphene can be beneficial for the design of stable PSCs with the aim of exploiting the hot-carrier contribution to the PCE of the PSCs.

Effect of particle shape on fluid statistics and particle dynamics in turbulent pipe flow.

Anisotropic particles are present in many natural and industrial flows. Here we perform direct numerical simulation (DNS) of turbulent pipe flows with dispersed finite-size prolate spheroids simulated by means of the lattice Boltzmann method (LBM). We consider three different particle shapes: spheroidal (aspect ratio 2 and 3) and spherical. These three simulations are complemented with a reference simulation of a single-phase flow. For the sake of comparison, all simulations, laden or unladen have the same energy input. The flow geometry used is a straight pipe with length eight times its radius where the fluid is randomly seeded with 256 finite-size particles. The volume fraction of particles in the flow has been kept fixed at 0.48% by varying the major and minor axis of each particle such that their volume remains the same. We studied the effect of different particle shapes on particle dynamics and orientation, as well as on the flow modulation. We show that the local accumulation of spheres close to the wall decreases for spheroids with increasing aspect ratio. These spheroidal particles rotate slower than spheres near to the wall and tend to stay with their major axes aligned to the flow streamwise direction. Despite the lower rotation rates, a higher intermittency in the rotational rates was observed for spheroids and this increase at increasing the aspect ratio. The drag reduction observed for particles with higher aspect ratio have also been investigated using the one-dimensional energy and dissipation spectra. These results point to the relevance of particle shapes on their dynamics and their influence on the turbulent flow.

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.

Plasmon Controlled Shaping of Metal Nanoparticle Aggregates by Femtosecond Laser-Induced Melting.

In this work, we show how to control the morphology of femtosecond laser melted gold nanosphere aggregates. A careful choice of both laser fluence and wavelength makes it possible to selectively excite different aggregate substructures to produce larger spherical nanoparticles, nanorods, and nanoprisms or necklace-like 1D nanostructures in which the nanoparticles are interlinked by bridges. Finite integral technique calculations have been performed on the near-field concentration of light in the nanostructures which confirm the wavelength dependence of the light concentration and suggest that the resulting localized high intensities lead to nonthermal melting. We show that by tuning the wavelength of the melting light it is possible to choose the spatial extension of the ensembles of NPs heated thus allowing us to exhibit control over the morphology of the nanostructures formed by the melting process. By a proper combination of this method with self-assembly of chemically synthesized nanoparticles, one can envisage the development of an innovative high-throughput high-resolution nanofabrication technique.

Computational study of radial particle migration and stresslet distributions in particle-laden turbulent pipe flow.

Particle-laden turbulent flows occur in a variety of industrial applications as well as in naturally occurring flows. While the numerical simulation of such flows has seen significant advances in recent years, it still remains a challenging problem. Many studies investigated the rheology of dense suspensions in laminar flows as well as the dynamics of point-particles in turbulence. Here we employ a fully-resolved numerical simulation based on a lattice Boltzmann scheme, to investigate turbulent flow with large neutrally buoyant particles in a pipe flow at low Reynolds number and in dilute regimes. The energy input is kept fixed resulting in a Reynolds number based on the friction velocity around 250. Two different particle radii were used giving a particle-pipe diameter ratio of 0.05 and 0.075. The number of particles is kept constant resulting in a volume fraction of 0.54% and 1.83%, respectively. We investigated Eulerian and Lagrangian statistics along with the stresslet exerted by the fluid on the spherical particles. It was observed that the high particle-to-fluid slip velocity close to the wall corresponds locally to events of high energy dissipation, which are not present in the single-phase flow. The migration of particles from the inner to the outer region of the pipe, the dependence of the stresslet on the particle radial positions and a proxy for the fragmentation rate of the particles computed using the stresslet have been investigated.

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.

Enhanced settling of nonheavy inertial particles in homogeneous isotropic turbulence: The role of the pressure gradient and the Basset history force.

The Stokes drag force and the gravity force are usually sufficient to describe the behavior of sub-Kolmogorov-size (or pointlike) heavy particles in turbulence, in particular when the particle-to-fluid density ratio ρ_{p}/ρ_{f}≳10^{3} (with ρ_{p} and ρ_{f} the particle and fluid density, respectively). This is, in general, not the case for smaller particle-to-fluid density ratios, in particular not for ρ_{p}/ρ_{f}≲10^{2}. In that case the pressure gradient force, added mass effects, and the Basset history force also play important roles. In this study we focus on the understanding of the role of these additional forces, all of hydrodynamic origin, in the settling of particles in turbulence. In order to qualitatively elucidate the complex dynamics of such particles in homogeneous isotropic turbulence, we first focus on the case of settling of such particles in the flow field of a single vortex. After having explored this simplified case we extend our analysis to homogeneous isotropic turbulence. In general, we found that the pressure gradient force leads to a decrease in the settling velocity. This can be qualitatively understood by the fact that this force prevents the particles from sweeping out of vortices, a mechanism known as preferential sweeping which causes enhanced settling. Additionally, we found that the Basset history force can both increase and decrease the enhanced settling, depending on the particle Stokes number. Finally, the role of the nonlinear Stokes drag has been explored, confirming that it affects settling of inertial particles in turbulence, but only in a limited way for the parameter settings used in this investigation.

Lattice Boltzmann accelerated direct simulation Monte Carlo for dilute gas flow simulations.

Hybrid particle-continuum computational frameworks permit the simulation of gas flows by locally adjusting the resolution to the degree of non-equilibrium displayed by the flow in different regions of space and time. In this work, we present a new scheme that couples the direct simulation Monte Carlo (DSMC) with the lattice Boltzmann (LB) method in the limit of isothermal flows. The former handles strong non-equilibrium effects, as they typically occur in the vicinity of solid boundaries, whereas the latter is in charge of the bulk flow, where non-equilibrium can be dealt with perturbatively, i.e. according to Navier-Stokes hydrodynamics. The proposed concurrent multiscale method is applied to the dilute gas Couette flow, showing major computational gains when compared with the full DSMC scenarios. In addition, it is shown that the coupling with LB in the bulk flow can speed up the DSMC treatment of the Knudsen layer with respect to the full DSMC case. In other words, LB acts as a DSMC accelerator.This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'.

Lagrangian model of copepod dynamics: Clustering by escape jumps in turbulence.

Planktonic copepods are small crustaceans that have the ability to swim by quick powerful jumps. Such an aptness is used to escape from high shear regions, which may be caused either by flow perturbations, produced by a large predator (i.e., fish larvae), or by the inherent highly turbulent dynamics of the ocean. Through a combined experimental and numerical study, we investigate the impact of jumping behavior on the small-scale patchiness of copepods in a turbulent environment. Recorded velocity tracks of copepods displaying escape response jumps in still water are here used to define and tune a Lagrangian copepod (LC) model. The model is further employed to simulate the behavior of thousands of copepods in a fully developed hydrodynamic turbulent flow obtained by direct numerical simulation of the Navier-Stokes equations. First, we show that the LC velocity statistics is in qualitative agreement with available experimental observations of copepods in turbulence. Second, we quantify the clustering of LC, via the fractal dimension D_{2}. We show that D_{2} can be as low as ∼2.3 and that it critically depends on the shear-rate sensitivity of the proposed LC model, in particular it exhibits a minimum in a narrow range of shear-rate values. We further investigate the effect of jump intensity, jump orientation, and geometrical aspect ratio of the copepods on the small-scale spatial distribution. At last, possible ecological implications of the observed clustering on encounter rates and mating success are discussed.

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.

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.

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.

Optimal interpolation schemes for particle tracking in turbulence.

An important aspect in numerical simulations of particle-laden turbulent flows is the interpolation of the flow field needed for the computation of the Lagrangian trajectories. The accuracy of the interpolation method has direct consequences for the acceleration spectrum of the fluid particles and is therefore also important for the correct evaluation of the hydrodynamic forces for almost neutrally buoyant particles, common in many environmental applications. In order to systematically choose the optimal tradeoff between interpolation accuracy and computational cost we focus on comparing errors: the interpolation error is compared with the discretization error of the flow field. In this way one can prevent unnecessary computations and still retain the accuracy of the turbulent flow simulation. From the analysis a practical method is proposed that enables direct estimation of the interpolation and discretization error from the energy spectrum. The theory is validated by means of direct numerical simulations (DNS) of homogeneous, isotropic turbulence using a spectral code, where the trajectories of fluid tracers are computed using several interpolation methods. We show that B-spline interpolation has the best accuracy given the computational cost. Finally, the optimal interpolation order for the different methods is shown as a function of the resolution of the DNS simulation.

Growth, competition and cooperation in spatial population genetics.

We study an individual based model describing competition in space between two different alleles. Although the model is similar in spirit to classic models of spatial population genetics such as the stepping stone model, here however space is continuous and the total density of competing individuals fluctuates due to demographic stochasticity. By means of analytics and numerical simulations, we study the behavior of fixation probabilities, fixation times, and heterozygosity, in a neutral setting and in cases where the two species can compete or cooperate. By concluding with examples in which individuals are transported by fluid flows, we argue that this model is a natural choice to describe competition in marine environments.

Extreme events in the dispersions of two neighboring particles under the influence of fluid turbulence.

We present a numerical study of two-particle dispersion from point sources in three-dimensional incompressible homogeneous and isotropic turbulence at Reynolds number Re≃300. Tracer particles are emitted in bunches from localized sources smaller than the Kolmogorov scale. We report the first quantitative evidence, supported by an unprecedented statistics, of the deviations of relative dispersion from Richardson's picture. Deviations are due to extreme events of pairs separating much faster than average, and of pairs remaining close for long time. The two classes of events are the fingerprints of complete different physics, the former dominated by inertial subrange and large-scale fluctuations, and the latter by dissipation subrange. A comparison of the relative separation in surrogate white-in-time velocity field, with correct viscous-, inertial-, and integral-scale properties, allows us to assess the importance of temporal correlations along tracer trajectories.

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.