A unified operator splitting approach for multi-scale fluid-particle coupling in the lattice Boltzmann method

A unified framework to derive discrete time-marching schemes for coupling of immersed solid and elastic objects to the lattice Boltzmann method is presented. Based on operator splitting for the discrete Boltzmann equation, second-order time-accurate schemes for the immersed boundary method, viscous force coupling and external boundary force are derived. Furthermore, a modified formulation of the external boundary force is introduced that leads to a more accurate no-slip boundary condition. The derivation also reveals that the coupling methods can be cast into a unified form, and that the immersed boundary method can be interpreted as the limit of force coupling for vanishing particle mass. In practice, the ratio between fluid and particle mass determines the strength of the force transfer in the coupling. The integration schemes formally improve the accuracy of first-order algorithms that are commonly employed when coupling immersed objects to a lattice Boltzmann fluid. It is anticipated that they will also lead to superior long-time stability in simulations of complex fluids with multiple scales

Collective waves in dense and confined microfluidic droplet arrays

Excitation mechanisms for collective waves in confined dense one-dimensional microfluidic droplet arrays are investigated by experiments and computer simulations. We demonstrate that distinct modes can be excited by creating specific `defect' patterns in flowing droplet trains. Excited longitudinal modes exhibit a short-lived cascade of pairs of laterally displacing droplets. Transversely excited modes obey the dispersion relation of microfluidic phonons and induce a coupling between longitudinal and transverse modes, whose origin is the hydrodynamic interaction of the droplets with the confining walls. Moreover, we investigate the long-time behaviour of the oscillations and discuss possible mechanisms for the onset of instabilities. Our findings demonstrate that the collective dynamics of microfluidic droplet ensembles can be studied particularly well in dense and confined systems. Experimentally, the ability to control microfluidic droplets may allow to modulate the refractive index of optofluidic crystals which is a promising approach for the production of dynamically programmable metamaterials.Comment: 13 pages, 17 figure

Statistical Mechanics of the Fluctuating Lattice Boltzmann Equation

We propose a new formulation of the fluctuating lattice Boltzmann equation that is consistent with both equilibrium statististical mechanics and fluctuating hydrodynamics. The formalism is based on a generalized lattice-gas model, with each velocity direction occupied by many particles. We show that the most probable state of this model corresponds to the usual equilibrium distribution of the lattice Boltzmann equation. Thermal fluctuations about this equilibrium are controlled by the mean number of particles at a lattice site. Stochastic collision rules are described by a Monte Carlo process satisfying detailed balance. This allows for a straightforward derivation of discrete Langevin equations for the fluctuating modes. It is shown that all non-conserved modes should be thermalized, as first pointed out by Adhikari et al.; any other choice violates the condition of detailed balance. A Chapman-Enskog analysis is used to derive the equations of fluctuating hydrodynamics on large length and time scales; the level of fluctuations is shown to be thermodynamically consistent with the equation of state of an isothermal, ideal gas. We believe this formalism will be useful in developing new algorithms for thermal and multiphase flows.Comment: Submitted to Physical Review E-11 pages Corrected Author(s) field on submittal for

Mesoscopic Modelling and Simulation of Soft Matter

The deformability of soft condensed matter often requires modelling of hydrodynamical aspects to gain quantitative understanding. This, however, requires specialised methods that can resolve the multiscale nature of soft matter systems. We review a number of the most popular simulation methods that have emerged, such as Langevin dynamics, dissipative particle dynamics, multi-particle collision dynamics, sometimes also referred to as stochastic rotation dynamics, and the lattice-Boltzmann method. We conclude this review with a short glance at current compute architectures for high-performance computing and community codes for soft matter simulation.Comment: 16 pages, 6 figure

Mesoscopic simulations of the counterion-induced electroosmotic flow - a comparative study

We present mesoscopic simulations of the counterion-induced electroosmotic flow in different electrostatic coupling regimes. Two simulation methods are compared, Dissipative Particle Dynamics (DPD) and coupled Lattice-Boltzmann/Molecular Dynamics (LB/MD). A general mapping scheme to match DPD to LB/MD is developed. For the weak-coupling regime, analytic expressions for the flow profiles in the presence of partial-slip as well as no-slip boundary conditions are derived from the Poisson-Boltzmann and Stokes equations, which are in good agreement with the numerical results. The influence of electrofriction and partial slip on the flow profiles is discussed.Comment: 10 pages, 8 figures, 3 tables, additional references and minor changes in the tex

LB3D: A Parallel Implementation of the Lattice-Boltzmann Method for Simulation of Interacting Amphiphilic Fluids

We introduce the lattice-Boltzmann code LB3D, version 7.1. Building on a parallel program and supporting tools which have enabled research utilising high performance computing resources for nearly two decades, LB3D version 7 provides a subset of the research code functionality as an open source project. Here, we describe the theoretical basis of the algorithm as well as computational aspects of the implementation. The software package is validated against simulations of meso-phases resulting from self-assembly in ternary fluid mixtures comprising immiscible and amphiphilic components such as water–oil–surfactant systems. The impact of the surfactant species on the dynamics of spinodal decomposition are tested and quantitative measurement of the permeability of a body centred cubic (BCC) model porous medium for a simple binary mixture is described. Single-core performance and scaling behaviour of the code are reported for simulations on current supercomputer architectures

Implicit and explicit solvent models for the simulation of a single polymer chain in solution: Lattice Boltzmann vs Brownian dynamics

We present a comparative study of two computer simulation methods to obtain static and dynamic properties of dilute polymer solutions. The first approach is a recently established hybrid algorithm based upon dissipative coupling between Molecular Dynamics and lattice Boltzmann (LB), while the second is standard Brownian Dynamics (BD) with fluctuating hydrodynamic interactions. Applying these methods to the same physical system (a single polymer chain in a good solvent in thermal equilibrium) allows us to draw a detailed and quantitative comparison in terms of both accuracy and efficiency. It is found that the static conformations of the LB model are distorted when the box length L is too small compared to the chain size. Furthermore, some dynamic properties of the LB model are subject to an $L^{-1}$ finite size effect, while the BD model directly reproduces the asymptotic $L \to \infty$ behavior. Apart from these finite size effects, it is also found that in order to obtain the correct dynamic properties for the LB simulations, it is crucial to properly thermalize all the kinetic modes. Only in this case, the results are in excellent agreement with each other, as expected. Moreover, Brownian Dynamics is found to be much more efficient than lattice Boltzmann as long as the degree of polymerization is not excessively large.Comment: 11 figures, submitted to J. Chem. Phy

Structural and functional integrity of decontaminated N95 respirators: Experimental results

With the recent emergence of highly transmissible variants of the novel coronavirus SARS-CoV-2, the demand for N95 respirators is expected to remain high. The extensive use of N95 respirators by the public is susceptible to demand-supply gaps and raises concern about their disposal, threatening the environment with a new kind of plastic pollution. Herein, we investigated the filtration performance of the N95 respirator by specifically analyzing the structure in the key filtration layers of meltblown nonwoven after decontamination with one and five cycles of liquid hydrogen peroxide, ultraviolet radiation, moist heat, and aqueous soap solution treatments. With the aid of X-ray microcomputed tomography (microCT) analysis, the local structural heterogeneity of the meltblown nonwoven has been unfolded and subsequently correlated with their filtration performance at a face velocity that matched with speaking conditions (similar to 3.89 m/s). The filtration efficiency results of the N95 respirator remain unaltered after performing one cycle of treatment modalities (except autoclave)

Progress in the Understanding of the Fluctuating Lattice Boltzmann Equation

We give a brief account of the development of methods to include thermal fluctuations into lattice Boltzmann algorithms. Emphasis is put on our recent work (Phys. Rev. E 76, 036704 (2007)) which provides a clear understanding in terms of statistical mechanics.Comment: Conference paper for CCP 2008, submitted to Computer Physics Communication

Cold atoms in space: community workshop summary and proposed road-map

We summarise the discussions at a virtual Community Workshop on Cold Atoms in Space concerning the status of cold atom technologies, the prospective scientific and societal opportunities offered by their deployment in space, and the developments needed before cold atoms could be operated in space. The cold atom technologies discussed include atomic clocks, quantum gravimeters and accelerometers, and atom interferometers. Prospective applications include metrology, geodesy and measurement of terrestrial mass change due to, e.g., climate change, and fundamental science experiments such as tests of the equivalence principle, searches for dark matter, measurements of gravitational waves and tests of quantum mechanics. We review the current status of cold atom technologies and outline the requirements for their space qualification, including the development paths and the corresponding technical milestones, and identifying possible pathfinder missions to pave the way for missions to exploit the full potential of cold atoms in space. Finally, we present a first draft of a possible road-map for achieving these goals, that we propose for discussion by the interested cold atom, Earth Observation, fundamental physics and other prospective scientific user communities, together with the European Space Agency (ESA) and national space and research funding agencies.publishedVersio