Related papers: Modeling the drying process in hard carbon electro…
The phase transition of confined fluids in mesoporous materials deviates from that of bulk fluids due to the interactions with the surrounding heterogeneous structure. For example, adsorbed fluids in metal-organic-frameworks (MOFs) have…
The behavior of a conductive membrane in a static (DC) electric field is investigated theoretically. An effective zero-thickness model is constructed based on a Robin-type boundary condition for the electric potential at the membrane,…
We present a phase-field crystal (PFC) model for solidification that accounts for thermal transport and a temperature-dependent lattice parameter. Elasticity effects are characterized through the continuous elastic field computed from the…
Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus…
Solid-state lithium batteries possess numerous advantages, such as high energy density, excellent cycle stability, superior mechanical strength, non-flammability, enhanced safety, and extended service life. These characteristics make them…
A method of simulating the drying process of a soft matter solution with an implicit solvent model by moving the liquid-vapor interface is applied to various solution films and droplets. For a solution of a polymer and nanoparticles, we…
In this study, a multiphysics model fully coupling mass transport, deformation, phase field, and fatigue damage was developed to investigate the cracking and fracturing behaviours of Si particles during the single lithiation-delithiation…
An application for high-performance computing (HPC) is shown that is relevant in the field of battery development. Simulations of electrolyte wetting and flow are conducted using pore network models (PNM) and the lattice Boltzmann method…
The performance of organic solar cells strongly depends on the bulk heterojunction (BHJ) morphology of the photoactive layer. This BHJ forms during the drying of the wet-deposited solution, because of physical processes such as…
In this work a fully passive energy harvesting foil is studied computationally. An in-house 2nd order finite volume CFD solver, MaPFlow, is strongly coupled with a rigid body dynamics solver to investigate the foil operation under uniform…
Current-free double layers of the type reported in plasmas in the presence of an expanding magnetic field [C. Charles and R. W. Boswell, Appl. Phys. Lett. 82, 1356 (2003)] are modeled theoretically and with particle-in-cell/Monte Carlo…
A phase-field model is used to capture the surfactant-driven formation of fracture patterns in particulate monolayers. The model is intended for the regime of closely-packed systems in which the mechanical response of the monolayer can be…
This paper studies the thermo-poroelasticity model. By introducing an intermediate variable, we transform the original three-field model into a four-field model. Building upon this four-field model, we present both a coupled finite element…
We investigate the phase ordering (pattern formation) of systems of two-dimensional core-shell particles using Monte-Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential…
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…
Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…
Effective water management is essential for the optimal performance of PEM fuel cells. We have developed an impedance model for liquid water transport through the membrane and coupled it with the two-phase model for cathode side impedance.…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
Particle-stabilised emulsions are a cornerstone of soft matter science due to their broad application and fundamental relevance. Computer simulations provide key insights into the formation and behaviour of these emulsions, yet current…
Gas diffusion electrodes are commonly used in high energy density metal-air batteries for the supply of oxygen. Hydrophobic binder materials ensure the coexistence of gas and liquid phase in the pore network. The phase distribution has a…