Low Mach number fluctuating hydrodynamics model for ionic liquids

Klymko, Katherine; Nonaka, A.; Bell, John B.; Carney, Sean P.; Garcia, Alejandro L.

doi:10.1103/physrevfluids.5.093701

Cited by 5 publications

(6 citation statements)

References 67 publications

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“…AMR technology has matured over several years of work especially within the Cartesian grid framework and is currently being extended into several libraries such as AMReX, 144 P4EST, 145 and SAMRAI 146 to name a few that are amenable to current and future exascale high-performance computing resources. Cartesian AMR-based methods are currently leveraged for mesoscale applications such as phasefield modeling of dendrite growth in lithium ion batteries, 147 ionic liquid flows, 148 and membrane transport, 149 while application to bioenergy applications has been at a nascent stage. Our recent efforts have been in the development of a computational tool for mesoscale applications using an opensource exascale-computing-compatible AMR library, AMReX.…”

Section: ■ Mesoscale Modeling Methodsmentioning

confidence: 99%

Bridging Scales in Bioenergy and Catalysis: A Review of Mesoscale Modeling Applications, Methods, and Future Directions

et al. 2021

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Between the molecular and reactor scales, which are familiar to the chemical engineering community, lies an intermediate regime, here termed the “mesoscale,” where transport phenomena and reaction kinetics compete on similar time scales. Bioenergy and catalytic processes offer particularly important examples of mesoscale phenomena owing to their multiphase nature and the complex, highly variable porosity characteristic of biomass and many structured catalysts. In this review, we overview applications and methods central to mesoscale modeling as they apply to reaction engineering of biomass conversion and catalytic processing. A brief historical perspective is offered to put recent advances in context. Applications of mesoscale modeling are described, and several specific examples from biomass pyrolysis and catalytic upgrading of bioderived intermediates are highlighted. Methods including reduced order modeling, finite element and finite volume approaches, geometry construction and import, and visualization of simulation results are described; in each category, recent advances, current limitations, and areas for future development are presented. Owing to improved access to high-performance computational resources, advances in algorithm development, and sustained interest in reaction engineering to sustainably meet societal needs, we conclude that a significant upsurge in mesoscale modeling capabilities is on the horizon that will accelerate design, deployment, and optimization of new bioenergy and catalytic technologies.

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Section: ■ Mesoscale Modeling Methodsmentioning

confidence: 99%

Bridging Scales in Bioenergy and Catalysis: A Review of Mesoscale Modeling Applications, Methods, and Future Directions

et al. 2021

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“…The overall algorithm is based on methods introduced in refs. 22 , 27 , and 28 . The algorithm uses an explicit discretization of concentration coupled to a semi-implicit discretization of velocity using a predictor-corrector scheme for second-order temporal accuracy.…”

Section: Fhd Algorithm and Its Validationmentioning

confidence: 99%

“…The theoretical foundation of our model is the same as that of stochastic lubrication theory, namely the stochastic Navier–Stokes equations introduced by Landau and Lifshitz ( 19 , 20 ). Since our multiphase FHD model ( 21 – 23 ) does not use the lubrication approximation, it has broader applicability, including modeling the instability past the initial pinching time and for a wider range of geometries and initial conditions. The next section outlines the model, followed by a description of the algorithm and its validation.…”

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confidence: 99%

Fluctuating hydrodynamics and the Rayleigh–Plateau instability

Bryn

Bell

Garcia

2023

Proc. Natl. Acad. Sci. U.S.A.

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The Rayleigh–Plateau instability occurs when surface tension makes a fluid column become unstable to small perturbations. At nanometer scales, thermal fluctuations are comparable to interfacial energy densities. Consequently, at these scales, thermal fluctuations play a significant role in the dynamics of the instability. These microscopic effects have previously been investigated numerically using particle-based simulations, such as molecular dynamics (MD), and stochastic partial differential equation–based hydrodynamic models, such as stochastic lubrication theory. In this paper, we present an incompressible fluctuating hydrodynamics model with a diffuse-interface formulation for binary fluid mixtures designed for the study of stochastic interfacial phenomena. An efficient numerical algorithm is outlined and validated in numerical simulations of stable equilibrium interfaces. We present results from simulations of the Rayleigh–Plateau instability for long cylinders pinching into droplets for Ohnesorge numbers of Oh = 0.5 and 5.0. Both stochastic and perturbed deterministic simulations are analyzed and ensemble results show significant differences in the temporal evolution of the minimum radius near pinching. Short cylinders, with lengths less than their circumference, were also investigated. As previously observed in MD simulations, we find that thermal fluctuations cause these to pinch in cases where a perturbed cylinder would be stable deterministically. Finally, we show that the fluctuating hydrodynamics model can be applied to study a broader range of surface tension–driven phenomena.

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“…The effect of fluctuations on electroosmosis has not yet been assessed in detail, and numerous questions are open. There is no technical difficulty a priori for simulations, as confining boundary conditions have already been successfully implemented [230] and EOFs have been simulated in FHD for ionic liquids [231]. For example, it is natural to expect fluctuation enhanced behavior of the EOF, as identified for the electrical conductivity [229], yet the mechanisms remain to be unraveled.…”

Section: Top-down Approachesmentioning

confidence: 99%

Electroosmosis in nanopores: Computational methods and technological applications

Gubbiotti¹,

Baldelli²,

Muccio³

et al. 2021

Preprint

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Electroosmosis is a fascinating effect where liquid motion is induced by an applied electric field. Counter ions accumulate in the vicinity of charged surfaces, triggering a coupling between liquid mass transport and external electric field. In nanofluidic technologies, where surfaces play an exacerbated role, electroosmosis is thus of primary importance. Its consequences on the transport properties in biological and synthetic nanopores are subtle and intricate. Thorough understanding is therefore challenging yet crucial to fully assess the mechanisms at play. Here, we review recent progress on computational techniques for the analysis of electroosmosis and discuss technological applications, in particular for sensing devices.

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Low Mach number fluctuating hydrodynamics model for ionic liquids

Cited by 5 publications

References 67 publications

Bridging Scales in Bioenergy and Catalysis: A Review of Mesoscale Modeling Applications, Methods, and Future Directions

Bridging Scales in Bioenergy and Catalysis: A Review of Mesoscale Modeling Applications, Methods, and Future Directions

Fluctuating hydrodynamics and the Rayleigh–Plateau instability

Electroosmosis in nanopores: Computational methods and technological applications

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