Unified directional parabolic-accurate lattice Boltzmann boundary schemes for grid-rotated narrow gaps and curved walls in creeping and inertial fluid flows.

The goal of this work is to advance the characteristics of existing lattice Boltzmann Dirichlet velocity boundary schemes in terms of the accuracy, locality, stability, and mass conservation for arbitrarily grid-inclined straight walls, curved surfaces, and narrow fluid gaps, for both creeping and inertial flow regimes. We reach this objective with two infinite-member boundary classes: (1) the single-node "Linear Plus" (LI^{+}) and (2) the two-node "Extended Multireflection" (EMR). The LI^{+} unifies all directional rules relying on the linear combinations of up to three pre- or postcollision populations, including their "ghost-node" interpolations and adjustable nonequilibrium approximations. On this basis, we propose three groups of LI^{+} nonequilibrium local corrections: (1) the LI_{1}^{+} is parametrized, meaning that its steady-state solution is physically consistent: the momentum accuracy is viscosity-independent in Stokes flow, and it is fixed by the Reynolds number (Re) in inertial flow; (2) the LI_{3}^{+} is parametrized, exact for arbitrary grid-rotated Poiseuille force-driven Stokes flow and thus most accurate in porous flow; and (3) the LI_{4}^{+} is parametrized, exact for pressure and inertial term gradients, and hence advantageous in very narrow porous gaps and at higher Reynolds range. The directional, two-relaxation-time collision operator plays a crucial role for all these features, but also for efficiency and robustness of the boundary schemes due to a proposed nonequilibrium linear stability criterion which reliably delineates their suitable coefficients and relaxation space. Our methodology allows one to improve any directional rule for Stokes or Navier-Stokes accuracy, but their parametrization is not guaranteed. In this context, the parametrized two-node EMR class enlarges the single-node schemes to match exactness in a grid-rotated linear Couette flow modeled with an equilibrium distribution designed for the Navier-Stokes equation (NSE). However, exactness of a grid-rotated Poiseuille NSE flow requires us to perform (1) the modification of the standard NSE term for exact bulk solvability and (2) the EMR extension towards the third neighbor node. A unique relaxation and equilibrium exact configuration for grid-rotated Poiseuille NSE flow allows us to classify the Galilean invariance characteristics of the boundary schemes without any bulk interference; in turn, its truncated solution suggests how, when increasing the Reynolds number, to avoid a deterioration of the mass-leakage rate and momentum accuracy due to a specific Reynolds scaling of the kinetic relaxation collision rate. The optimal schemes and strategies for creeping and inertial regimes are then singled out through a series of numerical tests, such as grid-rotated channels and rotated Couette flow with wall-normal injection, cylindrical porous array, and Couette flow between concentric cylinders, also comparing them against circular-shape fitted FEM solutions.

Shear induced diffusion of platelets revisited.

The transport of platelets in blood is commonly assumed to obey an advection-diffusion equation with a diffusion constant given by the so-called Zydney-Colton theory. Here we reconsider this hypothesis based on experimental observations and numerical simulations including a fully resolved suspension of red blood cells and platelets subject to a shear. We observe that the transport of platelets perpendicular to the flow can be characterized by a non-trivial distribution of velocities with and exponential decreasing bulk, followed by a power law tail. We conclude that such distribution of velocities leads to diffusion of platelets about two orders of magnitude higher than predicted by Zydney-Colton theory. We tested this distribution with a minimal stochastic model of platelets deposition to cover space and time scales similar to our experimental results, and confirm that the exponential-powerlaw distribution of velocities results in a coefficient of diffusion significantly larger than predicted by the Zydney-Colton theory.

Implementation of lattice Boltzmann free-surface and shallow water models and their two-way coupling.

•A detailed, practical description of a 2D lattice Boltzmann (LB) free-surface model and its coupling with a 1D LB shallow water model is provided.•A Python code is provided, that implements the Gaussian droplet benchmark of the research article (Thorimbert et al., 2019) corresponding to this method article.•Particular attention is given to the details of the free-surface implementation which, in the literature, vary among authors. These ambiguities must be addressed in order to build a reproducible scheme, as well as the exact implementation and parameters of the coupling model proposed in the associated research article.

Enhanced single-node lattice Boltzmann boundary condition for fluid flows.

We propose a procedure to implement Dirichlet velocity boundary conditions for complex shapes that use data from a single node only, in the context of the lattice Boltzmann method. Two ideas are at the base of this approach. The first is to generalize the geometrical description of boundary conditions combining bounce-back rule with interpolations. The second is to enhance them by limiting the interpolation extension to the proximity of the boundary. Despite its local nature, the resulting method exhibits second-order convergence for the velocity field and shows similar or better accuracy than the well-established Bouzidi's scheme for curved walls [M. Bouzidi, M. Firdaouss, and P. Lallemand, Phys. Fluids 13, 3452 (2001)]PHFLE61070-663110.1063/1.1399290. Among the infinite number of possibilities, we identify several meaningful variants of the method, discerned by their approximation of the second-order nonequilibrium terms and their interpolation coefficients. For each one, we provide two parametrized versions that produce viscosity independent accuracy at steady state. The method proves to be suitable to simulate moving rigid objects or surfaces moving following either the rigid body dynamics or a prescribed kinematic. Also, it applies uniformly and without modifications in the whole domain for any shape, including corners, narrow gaps, or any other singular geometry.

Cross-platform programming model for many-core lattice Boltzmann simulations.

We present a novel, hardware-agnostic implementation strategy for lattice Boltzmann (LB) simulations, which yields massive performance on homogeneous and heterogeneous many-core platforms. Based solely on C++17 Parallel Algorithms, our approach does not rely on any language extensions, external libraries, vendor-specific code annotations, or pre-compilation steps. Thanks in particular to a recently proposed GPU back-end to C++17 Parallel Algorithms, it is shown that a single code can compile and reach state-of-the-art performance on both many-core CPU and GPU environments for the solution of a given non trivial fluid dynamics problem. The proposed strategy is tested with six different, commonly used implementation schemes to test the performance impact of memory access patterns on different platforms. Nine different LB collision models are included in the tests and exhibit good performance, demonstrating the versatility of our parallel approach. This work shows that it is less than ever necessary to draw a distinction between research and production software, as a concise and generic LB implementation yields performances comparable to those achievable in a hardware specific programming language. The results also highlight the gains of performance achieved by modern many-core CPUs and their apparent capability to narrow the gap with the traditionally massively faster GPU platforms. All code is made available to the community in form of the open-source project stlbm, which serves both as a stand-alone simulation software and as a collection of reusable patterns for the acceleration of pre-existing LB codes.

Digital blood in massively parallel CPU/GPU systems for the study of platelet transport.

We propose a highly versatile computational framework for the simulation of cellular blood flow focusing on extreme performance without compromising accuracy or complexity. The tool couples the lattice Boltzmann solver Palabos for the simulation of blood plasma, a novel finite-element method (FEM) solver for the resolution of deformable blood cells, and an immersed boundary method for the coupling of the two phases. The design of the tool supports hybrid CPU-GPU executions (fluid, fluid-solid interaction on CPUs, deformable bodies on GPUs), and is non-intrusive, as each of the three components can be replaced in a modular way. The FEM-based kernel for solid dynamics outperforms other FEM solvers and its performance is comparable to state-of-the-art mass-spring systems. We perform an exhaustive performance analysis on Piz Daint at the Swiss National Supercomputing Centre and provide case studies focused on platelet transport, implicitly validating the accuracy of our tool. The tests show that this versatile framework combines unprecedented accuracy with massive performance, rendering it suitable for upcoming exascale architectures.

Efficient supersonic flow simulations using lattice Boltzmann methods based on numerical equilibria.

A double-distribution-function based lattice Boltzmann method (DDF-LBM) is proposed for the simulation of polyatomic gases in the supersonic regime. The model relies on a numerical equilibrium that has been extensively used by discrete velocity methods since the late 1990s. Here, it is extended to reproduce an arbitrary number of moments of the Maxwell-Boltzmann distribution. These extensions to the standard 5-constraint (mass, momentum and energy) approach lead to the correct simulation of thermal, compressible flows with only 39 discrete velocities in 3D. The stability of this BGK-LBM is reinforced by relying on Knudsen-number-dependent relaxation times that are computed analytically. Hence, high Reynolds-number, supersonic flows can be simulated in an efficient and elegant manner. While the 1D Riemann problem shows the ability of the proposed approach to handle discontinuities in the zero-viscosity limit, the simulation of the supersonic flow past a NACA0012 aerofoil confirms the excellent behaviour of this model in a low-viscosity and supersonic regime. The flow past a sphere is further simulated to investigate the 3D behaviour of our model in the low-viscosity supersonic regime. The proposed model is shown to be substantially more efficient than the previous 5-moment D3Q343 DDF-LBM for both CPU and GPU architectures. It then opens up a whole new world of compressible flow applications that can be realistically tackled with a purely LB approach. This article is part of the theme issue 'Fluid dynamics, soft matter and complex systems: recent results and new methods'.

Comprehensive comparison of collision models in the lattice Boltzmann framework: Theoretical investigations.

Over the last decades, several types of collision models have been proposed to extend the validity domain of the lattice Boltzmann method (LBM), each of them being introduced in its own formalism. This article proposes a formalism that describes all these methods within a common mathematical framework, and in this way allows us to draw direct links between them. Here, the focus is put on single and multirelaxation time collision models in either their raw moment, central moment, cumulant, or regularized form. In parallel with that, several bases (nonorthogonal, orthogonal, Hermite) are considered for the polynomial expansion of populations. General relationships between moments are first derived to understand how moment spaces are related to each other. In addition, a review of collision models further sheds light on collision models that can be rewritten in a linear matrix form. More quantitative mathematical studies are then carried out by comparing explicit expressions for the post-collision populations. Thanks to this, it is possible to deduce the impact of both the polynomial basis (raw, Hermite, central, central Hermite, cumulant) and the inclusion of regularization steps on isothermal LBMs. Extensive results are provided for the D1Q3, D2Q9, and D3Q27 lattices, the latter being further extended to the D3Q19 velocity discretization. Links with the most common two and multirelaxation time collision models are also provided for the sake of completeness. This work ends by emphasizing the importance of an accurate representation of the equilibrium state, independently of the choice of moment space. As an addition to the theoretical purpose of this article, general instructions are provided to help the reader with the implementation of the most complicated collision models.

Parameter Estimation of Platelets Deposition: Approximate Bayesian Computation With High Performance Computing.

Cardio/cerebrovascular diseases (CVD) have become one of the major health issue in our societies. Recent studies show the existing clinical tests to detect CVD are ineffectual as they do not consider different stages of platelet activation or the molecular dynamics involved in platelet interactions. Further they are also incapable to consider inter-individual variability. A physical description of platelets deposition was introduced recently in Chopard et al. (2017), by integrating fundamental understandings of how platelets interact in a numerical model, parameterized by five parameters. These parameters specify the deposition process and are relevant for a biomedical understanding of the phenomena. One of the main intuition is that these parameters are precisely the information needed for a pathological test identifying CVD captured and that they capture the inter-individual variability. Following this intuition, here we devise a Bayesian inferential scheme for estimation of these parameters, using experimental observations, at different time intervals, on the average size of the aggregation clusters, their number per mm2, the number of platelets, and the ones activated per µâ„“ still in suspension. As the likelihood function of the numerical model is intractable due to the complex stochastic nature of the model, we use a likelihood-free inference scheme approximate Bayesian computation (ABC) to calibrate the parameters in a data-driven manner. As ABC requires the generation of many pseudo-data by expensive simulation runs, we use a high performance computing (HPC) framework for ABC to make the inference possible for this model. We consider a collective dataset of seven volunteers and use this inference scheme to get an approximate posterior distribution and the Bayes estimate of these five parameters. The mean posterior prediction of platelet deposition pattern matches the experimental dataset closely with a tight posterior prediction error margin, justifying our main intuition and providing a methodology to infer these parameters given patient data. The present approach can be used to build a new generation of personalized platelet functionality tests for CVD detection, using numerical modeling of platelet deposition, Bayesian uncertainty quantification, and High performance computing.

Model for pressure drop and flow deflection in the numerical simulation of stents in aneurysms.

The numerical simulation of flow diverters like stents contributes to the development and improvement of endovascular stenting procedures, leading ultimately to an improved treatment of intracranial aneurysms. Due to the scale difference between the struts of flow diverters and the full artery, it is common to avoid fully resolved simulations at the level of the stent porosity. Instead, the effect of stents on the flow is represented by a heuristic continuum model. However, the commonly used porous media models describe the properties of flow diverters only partially, because they do not explicitly account for the deflection of the flow direction by the stent. We show that this deficiency can be circumvented by adopting the theoretical framework of screen models. The article first reviews existing screen models. It then proposes an explicit formula for the drag and the deflection coefficient, as predicted by each model, for both perpendicular and inclined angles. The results of 2D numerical simulations are used to formulate a generalization of these formulas, to achieve best results in the case of stent modeling. The obtained model is then validated, again through 2D numerical simulation.

A physical description of the adhesion and aggregation of platelets.

The early stages of clot formation in blood vessels involve platelet adhesion-aggregation. Although these mechanisms have been extensively studied, gaps in their understanding still persist. We have performed detailed in vitro experiments, using the well-known Impact-R device, and developed a numerical model to better describe and understand this phenomenon. Unlike previous studies, we took into account the differential role of pre-activated and non-activated platelets, as well as the three-dimensional nature of the aggregation process. Our investigation reveals that blood albumin is a major parameter limiting platelet aggregate formation in our experiment. Simulations are in very good agreement with observations and provide quantitative estimates of the adhesion and aggregation rates that are hard to measure experimentally. They also provide a value of the effective diffusion of platelets in blood subject to the shear rate produced by the Impact-R.

Generalized three-dimensional lattice Boltzmann color-gradient method for immiscible two-phase pore-scale imbibition and drainage in porous media.

This article presents a three-dimensional numerical framework for the simulation of fluid-fluid immiscible compounds in complex geometries, based on the multiple-relaxation-time lattice Boltzmann method to model the fluid dynamics and the color-gradient approach to model multicomponent flow interaction. New lattice weights for the lattices D3Q15, D3Q19, and D3Q27 that improve the Galilean invariance of the color-gradient model as well as for modeling the interfacial tension are derived and provided in the Appendix. The presented method proposes in particular an approach to model the interaction between the fluid compound and the solid, and to maintain a precise contact angle between the two-component interface and the wall. Contrarily to previous approaches proposed in the literature, this method yields accurate solutions even in complex geometries and does not suffer from numerical artifacts like nonphysical mass transfer along the solid wall, which is crucial for modeling imbibition-type problems. The article also proposes an approach to model inflow and outflow boundaries with the color-gradient method by generalizing the regularized boundary conditions. The numerical framework is first validated for three-dimensional (3D) stationary state (Jurin's law) and time-dependent (Washburn's law and capillary waves) problems. Then, the usefulness of the method for practical problems of pore-scale flow imbibition and drainage in porous media is demonstrated. Through the simulation of nonwetting displacement in two-dimensional random porous media networks, we show that the model properly reproduces three main invasion regimes (stable displacement, capillary fingering, and viscous fingering) as well as the saturating zone transition between these regimes. Finally, the ability to simulate immiscible two-component flow imbibition and drainage is validated, with excellent results, by numerical simulations in a Berea sandstone, a frequently used benchmark case used in this field, using a complex geometry that originates from a 3D scan of a porous sandstone. The methods presented in this article were implemented in the open-source PALABOS library, a general C++ matrix-based library well adapted for massive fluid flow parallel computation.

New variational principles for locating periodic orbits of differential equations.

We present new methods for the determination of periodic orbits of general dynamical systems. Iterative algorithms for finding solutions by these methods, for both the exact continuum case, and for approximate discrete representations suitable for numerical implementation, are discussed. Finally, we describe our approach to the computation of unstable periodic orbits of the driven Navier-Stokes equations, simulated using the lattice Boltzmann equation.

Unstable periodic orbits in the Lorenz attractor.

We apply a new method for the determination of periodic orbits of general dynamical systems to the Lorenz equations. The accuracy of the expectation values obtained using this approach is shown to be much larger and have better convergence properties than the more traditional approach of time averaging over a generic orbit. Finally, we discuss the relevance of the present work to the computation of unstable periodic orbits of the driven Navier-Stokes equations, which can be simulated using the lattice Boltzmann method.

Optimization of microfluidic single cell trapping for long-term on-chip culture.

The poor efficiency of microfluidic single cell trapping is currently restricting the full potential of state-of-the-art single cell analyses. Using fluid dynamics simulations in combination with particle image velocimetry to systematically optimize trap architectures, we present a microfluidic chip with enhanced single cell trapping and on-chip culture performance. Upon optimization of trap geometries, we measured trapping efficiencies of up to 97%. Our device also enables the stable, relatively long-term culture of individual non-adherent mammalian cells in high-throughput without a significant decrease in cell viability. As a first application of this platform we demonstrate the automated separation of the two daughter cells generated upon single cell division. The reliable trapping and re-trapping of mammalian cells should for example provide the fundament for novel types of investigations in stem cell and tumour cell biology, which depend on reliable tracking of genealogical relationships such as in stem cell lineage tracking.

Straight velocity boundaries in the lattice Boltzmann method.

Various ways of implementing boundary conditions for the numerical solution of the Navier-Stokes equations by a lattice Boltzmann method are discussed. Five commonly adopted approaches are reviewed, analyzed, and compared, including local and nonlocal methods. The discussion is restricted to velocity Dirichlet boundary conditions, and to straight on-lattice boundaries which are aligned with the horizontal and vertical lattice directions. The boundary conditions are first inspected analytically by applying systematically the results of a multiscale analysis to boundary nodes. This procedure makes it possible to compare boundary conditions on an equal footing, although they were originally derived from very different principles. It is concluded that all five boundary conditions exhibit second-order accuracy, consistent with the accuracy of the lattice Boltzmann method. The five methods are then compared numerically for accuracy and stability through benchmarks of two-dimensional and three-dimensional flows. None of the methods is found to be throughout superior to the others. Instead, the choice of a best boundary condition depends on the flow geometry, and on the desired trade-off between accuracy and stability. From the findings of the benchmarks, the boundary conditions can be classified into two major groups. The first group comprehends boundary conditions that preserve the information streaming from the bulk into boundary nodes and complete the missing information through closure relations. Boundary conditions in this group are found to be exceptionally accurate at low Reynolds number. Boundary conditions of the second group replace all variables on boundary nodes by new values. They exhibit generally much better numerical stability and are therefore dedicated for use in high Reynolds number flows.