Molecular dynamics and phase field simulations of droplets on surfaces with wettability gradient

Diewald, Felix; Lautenschlaeger, Martin P.; Stephan, Simon; Langenbach, Kai; Kuhn, Charlotte; Seckler, Steffen; Bungartz, Hans‐Joachim; Hasse, Hans; Müller, Ralf

doi:10.1016/j.cma.2019.112773

Cited by 33 publications

(36 citation statements)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The dissipative properties of the Lennard-Jones truncated and shifted fluid are included by a viscosity correlation that is based on MD results, cf. [2]. A coupling of the PF model with the compressible Navier-Stokes equations allows the investigation of dynamic wetting scenarios.…”

Section: Phase Field Modelmentioning

confidence: 99%

Phase Field Modeling of Dynamic Surface Wetting informed by Molecular Simulations

Diewald

Wolf

Heier

et al. 2021

Proc Appl Math & Mech

Self Cite

View full text Add to dashboard Cite

Wetting scenarios on the micro scale are becoming more important for a variety of engineering applications. The development of manufacturing techniques that can produce surfaces with a defined microstructure is in the scope of current research efforts. This allows to directly manipulate the wetting properties of a surface. Hence, a need for numerical models that can predict the wetting properties of microstructured surfaces arises. Phase field (PF) models can be applied for this purpose. The present PF model for wetting is informed by molecular dynamics (MD) simulations. It uses the MD based perturbed Lennard‐Jones truncated and shifted (PeTS) equation of state and an MD based viscosity correlation. This approach ensures a sound physical foundation of the model.

show abstract

Section: Phase Field Modelmentioning

confidence: 99%

Phase Field Modeling of Dynamic Surface Wetting informed by Molecular Simulations

Diewald

Wolf

Heier

et al. 2021

Proc Appl Math & Mech

Self Cite

View full text Add to dashboard Cite

show abstract

“…The present phase field (PF) model represents a coupling of the static PF model described in [1] with the compressible Navier-Stokes equations, cf. [2]. It can be classified as a Navier-Stokes-Korteweg model.…”

Section: Phase Field Modelmentioning

confidence: 99%

“…are solved for particle density ρ( x, t) and velocity v( x, t). The coupling is ensured via the constitutive relation for the stress tensor σ, for details see [2].…”

mentioning

confidence: 99%

See 1 more Smart Citation

Phase Field Simulations of Wetting Based on Molecular Simulations

Diewald

Heier

Lautenschläger

et al. 2021

Proc Appl Math and Mech

Self Cite

View full text Add to dashboard Cite

Manufacturing techniques that can produce surfaces with a defined microstructure are in the focus of current research efforts. The ability to manufacture such surfaces gives rise to the need for numerical models that can predict the wetting properties of a given microstructure and can help to optimize these surfaces with respect to certain wetting properties. The present phase field (PF) model for wetting is linked to molecular dynamics (MD) simulations by the usage of the MD based perturbed Lennard‐Jones truncated and shifted (PeTS) equation of state as well as a MD based viscosity correlation. The lower computational effort of the PF simulations compared to MD simulations enables the model to simulate wetting scenarios on the microscale.

show abstract

“…The multi-component Shan-Chen pseudopotential method (MCSC) has regularly been utilized to simulate multi-phase flows with LBM [19][20][21]. Similar to molecular dynamics simulations, where molecular interactions are modeled to study, e.g., wetting phenomena [22][23][24] or transport processes [25,26], it uses fluid-fluid and solid-fluid interaction forces to model interfacial tension and adhesion forces, respectively [20]. So far, LBM has been successfully applied to investigate water transport and hysteresis effects in catalyst or gas diffusion layers of polymer electrolyte membrane fuel cells [27][28][29][30][31][32][33].…”

Section: Introductionmentioning

confidence: 99%

Understanding Electrolyte Filling of Lithium-Ion Battery Electrodes on the Pore Scale Using the Lattice Boltzmann Method

Lautenschlaeger,

Prifling,

Kellers

et al. 2022

Preprint

Self Cite

View full text Add to dashboard Cite

Electrolyte filling is a time-critical step during battery manufacturing that also affects the battery performance. The underlying physical phenomena during filling mainly occur on the pore scale and are hard to study experimentally. In this paper, a computational approach, i.e. the lattice Boltzmann method, is used to study the filling process and corresponding pore-scale phenomena in 3D lithium-ion battery cathodes. The electrolyte flow through the nanoporous binder is simulated using a homogenization approach. Besides the process time, the influence of structural and physico-chemical properties is investigated.Those are the particle size, the binder distribution, and the volume fraction and wetting behavior of active material and binder. Optimized filling conditions are discussed by capillary pressure-saturation relationships. It is shown how the aforementioned influencing factors affect the electrolyte saturation. Moreover, the amount of the entrapped residual gas phase and the corresponding size distribution of the gas agglomerates are analyzed in detail. Both factors are shown to have a strong impact on mechanisms that can adversely affect the battery performance. The results obtained here indicate how the filling process, the final electrolyte saturation, and potentially also the battery performance can be optimized by adapting process parameters and the electrode and electrolyte design.

show abstract

Molecular dynamics and phase field simulations of droplets on surfaces with wettability gradient

Cited by 33 publications

References 46 publications

Phase Field Modeling of Dynamic Surface Wetting informed by Molecular Simulations

Phase Field Modeling of Dynamic Surface Wetting informed by Molecular Simulations

Phase Field Simulations of Wetting Based on Molecular Simulations

Understanding Electrolyte Filling of Lithium-Ion Battery Electrodes on the Pore Scale Using the Lattice Boltzmann Method

Contact Info

Product

Resources

About