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The properties of multicomponent fluids are governed by the interplay of phase behavior, fluid dynamics, and interfacial thermodynamics. A mixture formulation that leverages this interplay is an important aspect in many fabrication processes based on emulsion templating. The lattice Boltzmann method (LBM) has become a popular approach for simulating hydrodynamic effects in complex fluids and soft matter. Here we present an implementation of a ternary lattice Boltzmann model that allows to simulate a mixture of three immiscible fluids. We build on the LATBOLTZ extension of the open-source package LAMMPS and implement a ternary free energy model recently introduced by Semprebon et al. [Phys. Rev. E 93, 033305 (2016)]. We validate the static and dynamic properties by simulating liquid lenses, double emulsions, and ternary mixtures. From the simulations, we obtain the complete morphology diagram of the ternary mixture in composition space. We further discuss an application of the method to phase segregation of ternary films. The implementation of the ternary LBM in LAMMPS opens vast opportunities for mesoscale simulations of interfacial phenomena and non-equilibrium transport processes in multicomponent fluid mixtures. 

Abstract Filtering facepiece respirators (FFRs) provide effective protection against diseases spread through airborne infectious droplets and particles. The widespread use of FFRs during the COVID-19 pandemic has not only led to supply shortages, but the disposal of single-use facemasks also threatens the environment with a new kind of plastic pollution. While limited reuse of filtering facepiece respirators has been permitted as a crisis capacity strategy, there are currently no standard test methods available for decontamination before their repeated use. The decontamination of respirators can compromise the structural and functional integrity by reducing the filtration efficiency and breathability. Digital segmentation of X-ray microcomputed tomography (microCT) scans of the meltblown nonwoven layers of a specific N95 respirator model (Venus-4400) after treatment with one and five cycles of liquid hydrogen peroxide, ultraviolet radiation, moist heat, and aqueous soap solution enabled us to perform filtration simulations of decontaminated respirators. The computed filtration efficiencies for 0.3 µm particles agreed well with experimental measurements, and the distribution of particle penetration depths was correlated with the structural changes resulting from decontamination. The combination of X-ray microCT imaging with numerical simulations thus provides a strategy for quantitative evaluation of the effectiveness of decontamination treatments for a specific respirator model. 

Multimaterial interface reconstruction has been investigated over the years both from visualization and analytical point of view using different metrics. When focusing on visualization, interface continuity and smoothness are used to quantify interface quality. When the end goal is interface analysis, metrics closer to the physical properties of the material are preferred (e.g., curvature, tortuosity). In this paper, we re-evaluate three Multimaterial Interface Reconstruction (MIR) algorithms, already integrated in established visualization frameworks, under the lens of application-oriented metrics. Specifically, we analyze interface curvature, particle-interface distance, and medial axis-interface distance in a time-varying bijel simulation. Our analysis shows that the interface presenting the best visual qualities is not always the most useful for domain scientists when evaluating the material properties. 

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 (∼3.89 m/s). The filtration efficiency results of the N95 respirator remain unaltered after performing one cycle of treatment modalities (except autoclave).

 

Wetting and spreading of liquids on fibers occurs in many natural and artificial processes. Unlike on a planar substrate, a droplet attached to one or more fibers can assume several different shapes depending on geometrical parameters such as liquid volume and fiber size and distance. This paper presents lattice Boltzmann simulations of the morphology of liquid droplets on two parallel cylindrical fibers. We investigate the final shapes resulting from spreading of an initially spherical droplet deposited on the fibers and from retraction of an initial liquid column deposited between the fibers. We observe three possible equilibrium configurations: barrel-shaped droplet, droplet bridges, and liquid columns. We determine the complete morphology diagram for varying inter-fiber spacing and liquid volume and find a region of bistability that spans both the column regime and the droplet regime. We further present a simulation protocol that allows to probe the hysteresis of transitions between different shapes. The results provide insights into energies and forces associated with shape transformations of droplets on fibers that can be used to develop fiber-based materials and microfluidic systems for manipulation of liquids at small scale.