The development of high-efficiency porous catalyst membranes critically depends on our understanding of where the majority of the chemical conversions occur within the porous structure. This requires mapping of chemical reactions and mass transport inside the complex nanoscale architecture of porous catalyst membranes which is a multiscale problem in both the temporal and spatial domains. To address this problem, we developed a multiscale mass transport computational framework based on the lattice Boltzmann method that allows us to account for catalytic reactions at the gas-solid interface by introducing a new boundary condition. In good agreement with experiments, the simulations reveal that most catalytic reactions occur near the gas-flow facing side of the catalyst membrane if chemical reactions are fast compared to mass transport within the porous catalyst membrane.

The RapidCell (RC) model was originally developed to simulate flagellar bacterial chemotaxis in environments with spatiotemporally varying chemoattractant gradients. RC is best suited for motility simulations in unbounded nonfluid environments; this limits its use in biomedical applications hinging on bacteria-fluid dynamics in microchannels. In this study, we eliminated this constraint by coupling the RC model with the colloidal lattice Boltzmann (LB) model. RC-LB coupling was accomplished by tracking positions of chemoreceptors on particle surfaces that vary with particles' angular and translational velocities, and by including forces and torques due to particles' tumbling and running motions in particle force-and torque-balance equations. The coupled model successfully simulated trajectories of particles in initially stagnant fluids in bounded domains, involving a chemoattractant contained in a confined zone with a narrow inlet or concentric multiringed inline obstacles, mimicking tumor vasculature geometry. Chemotactically successful particles exhibited higher attractant concentrations near the receptor clusters, transient increases in the motor bias, and transient fluctuations in methylated proteins at the cell scale, while exhibiting more frequent higher particle translation velocities and smaller angular velocities than chemotactically unsuccessful particles at the particle scale. In these simulations, the chemotactic particles reached the chemoattractant with the success rates of 20-72 %, whereas nonchemotactic particles would be unsuccessful. The coupled RC-LB model is the first step toward development of a multiscale simulation tool that bridges cell-scale signal and adaptation dynamics with particle-scale fluid-particle dynamics to simulate chemotaxis-driven bacterial motility in microchannel networks, typically observed in tumor vasculatures, in the context of targeted drug delivery.

The main steps taking the Lattice Boltzmann (LB) method beyond the realm of continuum hydrodynamics are discussed along with an appraisal of future prospects for coupling LB with other computational kinetic methods, such as Bird's Direct Simulation Monte Carlo and/or Discrete Velocity Models.

We present a Lattice Boltzmann method for the simulation of a wide range of Knudsen regimes. The method is assessed in terms of normalised discharge for flow across parallel plates and three-dimensional flows in porous media. Available analytical solutions are well reproduced, supporting the the method as an appealing candidate to bridge the gap between the hydrodynamic regime and free molecular motion.

We discuss the intriguing ability of minimal kinetic theory to describe a broad variety of complex non-equilibrium flows across scales of motion. It is argued that, besides major computational progress, minimal kinetic theory also provides a new conceptual framework to investigate the complexities of flowing matter far from equilibrium.

Nature routinely presents us with spectacular demonstrations of organization and orchestrated motion in living species. Efficient information transfer among the individuals is known to be instrumental to the emergence of spatial patterns (e.g. V-shaped formations for birds or diamond-like shapes for fishes), responding to a specific functional goal such as predatory avoidance or energy savings. Such functional patterns materialize whenever individuals appoint one of them as a leader with the task of guiding the group towards a prescribed target destination. It is here shown that, under specific conditions, the surrounding hydrodynamics plays a critical role in shaping up a successful group dynamics to reach the desired target.

We propose a numerical method to solve the Wigner equation in quantum systems of spinless, non-relativistic particles. The method uses a spectral decomposition into L-2(R-d) basis functions in momentum-space to obtain a system of first-order advection-reaction equations. The resulting equations are solved by splitting the reaction and advection steps so as to allow the combination of numerical techniques from quantum mechanics and computational fluid dynamics by identifying the skew-hermitian reaction matrix as a generator of unitary rotations. The method is validated for the case of particles subject to a one-dimensional (an-)harmonic and Morse potential using finite-differences for the advection part. Thereby, we verify the second order of convergence and observe non-classical behavior in the evolution of the Wigner function. (C) 2015 Elsevier Inc. All rights reserved.

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 nonlocal 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 understanding of water transport in graphene oxide (GO) membranes stands out as a major theoretical problem in graphene research. Notwithstanding the intense efforts devoted to the subject in the recent years, a consolidated picture of water transport in GO membranes is yet to emerge. By performing mesoscale simulations of water transport in ultrathin GO membranes, we show that even small amounts of oxygen functionalities can lead to a dramatic drop of the GO permeability, in line with experimental findings. The coexistence of bulk viscous dissipation and spatially extended molecular friction results in a major decrease of both slip and bulk flow, thereby suppressing the fast water transport regime observed in pristine graphene nanochannels. Inspection of the flow structure reveals an inverted curvature in the near-wall region, which connects smoothly with a parabolic profile in the bulk region. Such inverted curvature is a distinctive signature of the coexistence between single-particle zero-temperature (noiseless) Langevin friction and collective hydrodynamics. The present mesoscopic model with spatially extended friction may offer a computationally efficient tool for future simulations of water transport in nanomaterials. Copyright (C) EPLA, 2016

It is commonly agreed that the most challenging problems in modern science and engineering involve the concurrent and nonlinear interaction of multiple phenomena, acting on a broad and disparate spectrum of scales in space and time. It is also understood that such phenomena lie at the interface between different disciplines, such as physics, chemistry, material science and biology. The multiscale and multi-level nature of these problems commands a paradigm shift in the way they need to be handled, both conceptually and in terms of the corresponding problem-solving computational tools

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'.

This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. We discuss a unified mesoscale framework (chimaera) for the simulation of complex states of flowing matter across scales of motion. The chimaera framework can deal with each of the three macro-meso-micro levels through suitable 'mutations' of the basic mesoscale formulation. The idea is illustrated through selected simulations of complex micro-and nanoscale flows.

We present the formulation of a kinetic mapping scheme between the Direct Simulation Monte Carlo (DSMC) and the Lattice Boltzmann Method (LBM) which is at the basis of the hybrid model used to couple the two methods in view of efficiently and accurately simulate isothermal flows characterized by variable rarefaction effects. Owing to the kinetic nature of the LBM, the procedure we propose ensures to accurately couple DSMC and LBM at a larger Kn number than usually done in traditional hybrid DSMC--Navier-Stokes equation models. We show the main steps of the mapping algorithm and illustrate details of the implementation. Good agreement is found between the moments of the single particle distribution function as obtained from the mapping scheme and from independent LBM or DSMC simulations at the grid nodes where the coupling is imposed. We also show results on the application of the hybrid scheme based on a simpler mapping scheme for plane Poiseuille flow at finite Kn number. Potential gains in the computational efficiency assured by the application of the coupling scheme are estimated for the same flow.

We investigate the non-equilibrium hydrodynamic effects on the reactivity of a nanoporous catalytic sample. Numerical simulations using the Lattice Boltzmann Method (LBM) show that non-equilibrium effects enhance the reactivity of the porous sample, in agreement with theoretical predictions [1]. In addition, we provide a quantitative assessment of the reactivity in terms of the thickness of the reactive layer inside the nanoporous catalytic sample. Such an assessment constitutes a first step towards integrated simulations encompassing nanoscale reactivity and transport coefficients within a macroscale description of experimental relevance.

The effects of compressibility on Rayleigh-Taylor instability (RTI) are investigated by inspecting the interplay between thermodynamic and hydrodynamic nonequilibrium phenomena (TNE, HNE, respectively) via a discrete Boltzmann model. Two effective approaches are presented, one tracking the evolution of the local TNE effects and the other focusing on the evolution of the mean temperature of the fluid, to track the complex interfaces separating the bubble and the spike regions of the flow. It is found that both the compressibility effects and the global TNE intensity show opposite trends in the initial and the later stages of the RTI. Compressibility delays the initial stage of RTI and accelerates the later stage. Meanwhile, the TNE characteristics are generally enhanced by the compressibility, especially in the later stage. The global or mean thermodynamic nonequilibrium indicators provide physical criteria to discriminate between the two stages of the RTI.

We investigate Poiseuille channel flow through intrinsically curved media, equipped with localized metric perturbations. To this end, we study the flux of a fluid driven through the curved channel in dependence of the spatial deformation, characterized by the parameters of the metric perturbations (amplitude, range, and density). We find that the flux depends only on a specific combination of parameters, which we identify as the average metric perturbation, and derive a universal flux law for the Poiseuille flow. For the purpose of this study, we have improved and validated our recently developed lattice Boltzmann model in curved space by considerably reducing discrete lattice effects.

It is shown that the single relaxation time (SRT) version of the Lattice Boltzmann (LB) equation permits to compute the permeability of Darcy's flows in porous media within a few percent accuracy. This stands in contrast with previous claims of inaccuracy, which we relate to the lack of recognition of the physical dependence of the permeability on the Knudsen number.

In the current study, a direct-forcing immersed boundary-non-Newtonian lattice Boltzmann method (IB-NLBM) is developed to investigate the sedimentation and interaction of particles in shear-thinning and shear-thickening fluids. In the proposed IB-NLBM, the non-linear mechanics of non-Newtonian particulate flows is detected by combination of the most desirable features of immersed boundary and lattice Boltzmann methods. The noticeable roles of non-Newtonian behavior on particle motion, settling velocity and generalized Reynolds number are investigated by simulating benchmark problem of one-particle sedimentation under the same generalized Archimedes number. The effects of extra force due to added accelerated mass are analyzed on the particle motion which have a significant impact on shear-thinning fluids. For the first time, the phenomena of interaction among the particles, such as Drafting, Kissing, and Tumbling in non-Newtonian fluids are investigated by simulation of two-particle sedimentation and twelve-particle sedimentation. The results show that increasing the shear-thickening behavior of fluid leads to a significant increase in the kissing time. Moreover, the transverse position of particles for shear-thinning fluids during the tumbling interval is different from Newtonian and the shear-thickening fluids. The present non-Newtonian particulate study can be applied in several industrial and scientific applications, like the non-Newtonian sedimentation behavior of particles in food industrial and biological fluids.

In this work a Discrete Boltzmann Model for the solution of transcritical 2D shallow water flows is presented and validated. In order to provide the model with transcritical capabilities, a particular multispeed velocity set has been employed for the discretization of the Boltzmann equation. It is shown that this particular set naturally yields a simple and closed procedure to determine higher order equilibrium distribution functions needed to simulate transcritical flow. The model is validated through several classical benchmarks and is proven to correctly and accurately simulate both 1D and 2D transitions between the two flow regimes.

Motivated by the observation that electrons in graphene, in the hydrodynamic regime of transport, can be treated as a two-dimensional ultrarelativistic gas with very low shear viscosity, we examine the existence of the Rayleigh-Bénard instability in a massless electron-hole plasma. First, we perform a linear stability analysis, derive the leading contributions to the relativistic Rayleigh number, and calculate the critical value above which the instability develops. By replacing typical values for graphene, such as thermal conductivity, shear viscosity, temperature, and sample sizes, we find that the instability might be experimentally observed in the near future. Additionally, we have performed simulations for vanishing reduced chemical potential and compare the measured critical Rayleigh number with the theoretical prediction, finding good agreement.