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Incompressibility is a fundamental condition in most fluid models. Accumulation of simulation errors violates it and causes volume loss. Past work suggested correction methods to battle it. These methods, however, are imperfect and in some…
Data collected using the galvanostatic intermittent titration technique (GITT) and application of the Sand equation is a ubiquitous method for inferring the solid-state diffusivity in lithium-ion battery active materials. However, the…
Networks of interconnected resistors, springs and beams, or pores are standard models of studying scalar and vector transport processes in heterogeneous materials and media, such as fluid flow in porous media, and conduction, deformations,…
We introduce an extension of the particle-in-cell (PIC) method that captures the Landau collisional effects in the Vlasov-Maxwell-Landau equations. The method arises from a regularisation of the variational formulation of the Landau…
We present the formulation, algorithm and numerical tests of the magnetohydrodynamic-particle-in-cell (MHD-PIC) method with particles treated under the guiding center approximation, which we term the MHD-gPIC method, and it is implemented…
Individual constituent balance equations are often used to derive expressions for species-specific segregation velocities in flows of dense granular mixtures. We propose a semiempirical expression for the interspecies momentum exchange in…
We provide a numerical platform for the analysis of particle shape and topology effect on the macroscopic behavior of granular media. We work within a Discrete Element Method (DEM) framework and apply a peridynamic model for deformable…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
The particle-in-cell (PIC) method has been widely used for plasma simulation, because of its noise-reduction capability and moderate computational cost. The immersed finite element (IFE) method is efficient for solving interface problems on…
A hallmark of meso-scale interfacial fluids is the multi-faceted, scale-dependent interfacial energy, which often manifests different characteristics across the molecular and continuum scale. The multi-scale nature imposes a challenge to…
Coarse-grained (CG) molecular simulations have become a standard tool to study molecular processes on time- and length-scales inaccessible to all-atom simulations. Parameterizing CG force fields to match all-atom simulations has mainly…
Granular fluids consist of collections of activated mesoscopic or macroscopic particles (e.g., powders or grains) whose flows often appear similar to those of normal fluids. To explore the qualitative and quantitative description of these…
Deformable elastic bodies in viscous and viscoelastic media constitute a large portion of synthetic and biological complex fluids. We present a parallelized 3D-simulation methodology which fully resolves the momentum balance in the solid…
Biological cells can exchange messages through soluble molecules or membrane-bound receptors. In particular in the latter case, the interaction is usually located in specific regions of the interacting cells and may depend on or induce…
We present a detailed analysis of the bounds on the integration step in Discrete Element Method (DEM) for simulating collisions and shearing of granular assemblies. We show that, in the numerical scheme, the upper limit for the integration…
We use the Discrete Element Method (DEM) to understand the underlying attenuation mechanism in granular media, with special applicability to the measurements of the so-called effective mass developed earlier. We consider that the particles…
Here we theoretically and computationally study the frequency dependence of phase speed and attenuation for marine sediments from the perspective of granular mechanics. We leverage recent theoretical insights from the granular physics…
Space-charge effects play an important role in high intensity particle accelerators and were studied using a variety of macroparticle tracking models. In this paper, we propose a symplectic particle-in-cell (PIC) model and compare this…