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In this study, we develop a saturation-dependent treatment of dispersion in porous media using concepts from critical path analysis, cluster statistics of percolation, and fractal scaling of percolation clusters. We calculate spatial solute…
We investigate calcium signaling feedback through calcium-activated potassium channels of a dendritic spine by applying the immersed boundary method with electrodiffusion. We simulate the stochastic gating of such ion channels and the…
Langevin dynamics simulations are performed to investigate ejection dynamics of spherically confined flexible polymers through a pore. By varying the chain length $N$ and the initial volume fraction $\phi_0$ of the monomers, two scaling…
We study the dynamics of one-dimensional active particles confined in a double-well potential, focusing on the escape properties of the system, such as the mean escape time from a well. We first consider a single-particle both in near and…
A two-dimensional crystal of repulsive dipolar particles is studied in the vicinity of its melting transition by using Brownian dynamics computer simulation, dynamical density functional theory and phase-field crystal modelling. A vacancy…
Hyaluronic acid is an abundant polyelectrolyte in the human body that forms extracellular hydrogels in connective tissues. It is essential for regulating tissue biomechanics and cell-cell communication, yet hyaluronan overexpression is…
Fibres shed from our clothes during a washing machine cycle constitute around 35% of the primary microplastics in our oceans. Current conventional dead-end washing machine filters clog relatively quickly and require frequent cleaning. We…
The diffusion of molecules (penetrants) of variable size, shape, and chemistry through dense crosslinked polymer networks is a fundamental scientific problem that is broadly relevant in materials, polymer, physical and biological chemistry.…
The collision dynamics of hard spheres and cylindrical pores is solved exactly, which is the minimal model for a regularly porous membrane. Nonequilibrium event-driven molecular dynamics simulations are used to show that the permeability…
We study diffusion of particles in large-scale simulations of one-dimensional stochastic sandpiles, in both the restricted and unrestricted versions. The results indicate that the diffusion constant scales in the same manner as the activity…
We study the mean first exit time $T_{\ve}$ of a particle diffusing in a circular or a spherical micro-domain with an impenetrable confining boundary containing a small escape window (EW) of an angular size $\ve$. Focusing on the effects of…
We propose a mathematical model for computing drug release from multi-layer capsules. The diffusion problem in such heterogeneous layer-by-layer composite medium is described by a system of coupled partial differential equations, which we…
Freestanding silicon nitride membranes with thicknesses down to a few tens of nanometers find use as TEM windows or soft X-ray spectral purity filters. As the thickness of a membrane decreases, emissivity vanishes, which limits radiative…
The present work reports a novel investigation into the collisional dynamics of particles in the vicinity of the outlet of a 2D silo using molecular dynamics simulations. Most studies on this granular system focus in the bulk of the medium.…
Transport of liquid mixtures through porous membranes is central to processes such as desalination, chemical separations and energy harvesting, with ultrathin membranes made from novel 2D nanomaterials showing exceptional promise. Here we…
Restrictions to molecular motion by barriers (membranes) are ubiquitous in biological tissues, porous media and composite materials. A major challenge is to characterize the microstructure of a material or an organism nondestructively using…
Using a minimal model of active Brownian discs, we study the effect of a crucial parameter, namely the softness of the inter-particle repulsion, on motility-induced phase separation. We show that an increase in particle softness reduces the…
We investigate the upscaling of diffusive transport parameters as function of pore scale material structure using a stochastic framework. We focus on sub-REV (representative elementary volume) scale where the complexity of pore space…
We study the dynamics of the solid to liquid transition for a model material made of elastic particles immersed in a viscous fluid. The interaction between particle surfaces includes their viscous lubrication, a sharp repulsion when they…
Point defects in real crystals at finite temperatures are inevitable. Their dynamics severely influence the mechanical properties of crystals under shear giving rise to nonlinear effects such as ductility. Therefore, it is crucial to…