Related papers: Modeling the drying process in hard carbon electro…
Microfluidic fuel cells (MFCs) are microfluidic electrochemical conversion devices that are used to power small pieces of electrical equipment. Their performance relies on the improvement of the mass transfer of the reactants at the…
With the importance of Li-ion and emerging alternative batteries to our electric future, predicting new sustainable materials, electrolytes and complete cells that safely provide high performance, long life, energy dense capability is…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
The present contribution proposes a thermodynamically consistent model for the simulation of the ductile damage. The model couples the phase field method of fracture to the Armstrong-Frederick plasticity model with kinematic hardening. The…
Rechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte interfaces. Moreover, the electrochemical processes involve…
Thermal fracture is prevalent in many engineering problems and is one of the most devastating defects in metal additive manufacturing. Due to the interactive underlying physics involved, the computational simulation of such a process is…
The density driven Mott transition is studied by means of Dynamical Mean-Field Theory in the Hubbard-Holstein model, where the Hubbard term leading to the Mott transition is supplemented by an electron-phonon (e-ph) term. We show that an…
Dissipative particle dynamics (DPD) is an effective mesoscopic particle model with a lower computational cost than molecular dynamics because of the soft potentials that it employs. However, the soft potential is not strong enough to…
We present a phase field model (PFM) for simulating complex crack patterns including crack propagation, branching and coalescence in rock. The phase field model is implemented in COMSOL and is based on the strain decomposition for the…
The microstructure of snow determines its fundamental properties such as the mechanical strength, reflectivity, or the thermo-hydraulic properties. Snow undergoes continuous microstructural changes due to local gradients in temperature,…
We present a macrohomogeneous two-phase model of a proton exchange membrane fuel cell (PEMFC). The model takes into account the mechanical compression of the gas diffusion layer (GDL), the two-phase flow of water, the transport of the gas…
Colloid-polymer mixtures are an archetype for modeling phase transition processes, as they a exhibit low-density gas phase, high-density crystalline phase and an intervening liquid phase. While their equilibrium behavior has been studied…
The diffuse-interface model for two-phase flows with soluble surfactants has garnered considerable attention due to its ability to circumvent the need for Robin boundary condition in the bulk surfactant transport equation. However, the…
In the present study, two schemes named face discernment and flux correction are proposed to achieve single-phase transportation of free charge in multiphase electrohydrodynamic(EHD) problems. Many EHD phenomena occur between air and…
We develop and analyse the first second-order phase-field model to combine melting and dissolution in multi-component flows. This provides a simple and accurate way to simulate challenging phase-change problems in existing codes.…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
Incorporating molecular-scale effects in the description of contact line motion is essential for accurately capturing all sources of energy dissipation in wetting dynamics. This holds particularly true in the cases where contact line…
Biomembranes, which are mainly composed of neutral and charged lipids, exhibit a large variety of functional structures and dynamics. Here, we report a coarse-grained molecular dynamics (MD) simulation of the phase separation and…
An appropriate description of the lithiation/delithiation dynamics in bi-phasic primary cathode particles of Li-ion batteries requires an accurate treatment of the conditions holding at the interface between the particle and the surrounding…
We present a non-reactive force field for molecular dynamics simulations of interfaces between passivated amorphous surfaces and their interaction with water. The force field enables large-scale dynamic simulations of dry and lubricated…