A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction–advection–diffusion systems

Tischler, Ingo; Weik, Florian; Kaufmann, Robert; Kuron, Michael; Weeber, Rudolf; Holm, Christian

doi:10.1016/j.jocs.2022.101770

Cited by 6 publications

(5 citation statements)

References 39 publications

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“…Even though this is beyond the scope of this work, it might be possible to capture part of these effects in more advanced DDFT relaxing in particular the assumption of a density-independent mobility, 143 in BD simulations, e.g. by introducing hydrodynamic interactions, 166–168 or using other advanced mesoscopic simulation techniques taking the coupling with hydrodynamic flows into account, 169–172 as well as in analytical theories for transport in electrolytes. 14,28,145–147,173,174…”

Section: Resultsmentioning

confidence: 99%

“…Even though this is beyond the scope of this work, it might be possible to capture part of these effects in more advanced DDFT relaxing in particular the assumption of a densityindependent mobility, 143 in BD simulations, e.g. by introducing hydrodynamic interactions, [166][167][168] or using other advanced mesoscopic simulation techniques taking the coupling with hydrodynamic ows into account, [169][170][171][172] as well as in analytical theories for transport in electrolytes. 14,28,[145][146][147]173,174 5.2 Ion and water contributions to the charge uctuations We now focus on the case of MD simulations with an explicit solvent to analyze the contributions of ions and water to the charge-charge dynamic structure factor.…”

Section: Ionic Contribution To the Charge Uctuationsmentioning

confidence: 99%

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Electrical noise in electrolytes: a theoretical perspective

et al. 2023

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Section: Resultsmentioning

confidence: 99%

Section: Ionic Contribution To the Charge Uctuationsmentioning

confidence: 99%

Electrical noise in electrolytes: a theoretical perspective

et al. 2023

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“…The coupled reaction-transport process is an interesting and vital issue in many fields such as electrochemistry, − catalysis, , biology, − atmosphere, − and synthesis. , For example, in supercapacitors, the electrode reaction is coupled with the flow of the ions, which determines the charge–discharge rate . In crystal growth, the reaction-transport mechanism determines both the growth rate and the structure of the crystal .…”

Section: Introductionmentioning

confidence: 99%

Development of a Reaction–Diffusion–Convection Model and Its Application to NO Oxidation in Reactors

Luo,

Liu

2024

Ind. Eng. Chem. Res.

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The multiscale modeling of a reaction-transport process is an important issue in both fundamental and applied studies. We introduced a reaction−diffusion−convection model to deal with the reaction-transport process in chemical engineering by combining the reaction kinetics model, classical density functional theory (CDFT), and computational fluid dynamics (CFD). The reaction kinetic model and CDFT are unified into a differential equation, which is coupled with the CFD equation by a boundary condition. The model is applied to NO oxidation in a reactor. The multiscale model reveals the relationship between the microscopic properties and the macroscopic performance of a catalyst/reactor. We examined the dependence of conversion on adsorption strength, the shape and number of catalyst particles, and flow velocity. The multiscale prediction is consistent with the experiment, and there is a selfinhibition effect in the reaction-transport process. The model gives some insight into the design of reactors and has the potential to be applied to other reaction-transport processes.

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“…46 Numerous coarse-graining techniques, from Mori–Zwanzig approaches to (fluctuating) Lattice-Boltzmann or fluctuating hydrodynamics, which are crucial to access mesoscale dynamics, 47 rely on a detailed understanding of fluctuations in finite volumes. 30,48–57…”

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confidence: 99%

“…46 Numerous coarse-graining techniques, from Mori-Zwanzig approaches to (uctuating) Lattice-Boltzmann or uctuating hydrodynamics, which are crucial to access mesoscale dynamics, 47 rely on a detailed understanding of uctuations in nite volumes. 30,[48][49][50][51][52][53][54][55][56][57] The study of ionic uctuations in nite volumes is especially intriguing. Without electrostatic interactions, particle number uctuations at a steady state should scale like the average number of particles in the observation volume, ∼L obs 3 if L obs is the corresponding observation size.…”

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confidence: 99%