Related papers: Importance of pore length and geometry in the adso…
In this paper, we introduce a novel, adapted approach for computing gas adsorption properties in porous materials. We analyze the Dubinin-Polanyi's adsorption model and investigate various frameworks to estimate its required essential…
A major challenge in flow through porous media is to better understand the link between microstructure and macroscale flow and transport. For idealised microstructures, the mathematical framework of homogenisation theory can be used for…
Experimental methods allow the shape and chemical composition of solid surfaces to be controlled at a mesoscopic level. Exposing such structured substrates to a gas close to coexistence with its liquid can produce quite distinct adsorption…
We numerically study the finite-size droplet condensation-evaporation transition in two dimensions. We consider and compare two orthogonal approaches, namely at fixed temperature and at fixed density, making use of parallel multicanonical…
We study the adsorption and desorption kinetics of interacting particles moving on a one-dimensional lattice. Confinement is introduced by limiting the number of particles on a lattice site. Adsorption and desorption are found to proceed at…
Nanoporous supercapacitors play an important role in modern energy storage systems, and their modeling is essential to predict and optimize the charging behaviour. Two classes of models have been developed that consist of finite and…
A lattice-gas model with heterogeneity is developed for the description of fluid condensation in finite sized one-dimensional pores of arbitrary shape. An exact solution of the model is presented for zero-temperature that reproduces the…
We investigate finite-size effects on diffusion in confined fluids using molecular dynamics simulations and hydrodynamic calculations. Specifically, we consider a Lennard-Jones fluid in slit pores without slip at the interface and show that…
We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained…
Continuum models of porous media use macroscopic parameters and state variables to capture essential features of pore-scale physics. We propose a macroscopic property "accessivity" ($\alpha$) to characterize the network connectivity of…
The diffusion/relaxation behavior of polarized spins of pore filling fluid, as often probed by NMR relaxometry, is widely used to extract information on the pore-geometry. Such information is further interpreted as an indicator of the key…
A physical model for the simulation ink/paper interaction at the mesoscopic scale is developed. It is based on the modified Ising model, and is generalized to consider the restriction of the finite-volume of ink and also its dynamic…
Direct numerical simulations are presented for a porous media model consisting of two immiscible fluids, an invading and defending phase, in a two-dimensional micro-geometry filled with randomly sized and randomly distributed cylinders.…
Water plays a key role in biological membrane transport. In ion channels and water-conducting pores (aquaporins), one dimensional confinement in conjunction with strong surface effects changes the physical behavior of water. In molecular…
Adsorption on a boundary line confining a monolayer of particles self-assembling into clusters is studied by MC simulations. We focus on a system of particles interacting via competing interaction potential in which effectively short-range…
During evaporation in porous media, two types of corner films are distinguished. A continuous corner film is connected to the bulk liquid, while a discontinuous one is not. To disclose their effects on evaporation in porous media, a pore…
The non-equilibrium dynamics of condensation phenomena in nano-pores is studied via Monte Carlo simulation of a lattice gas model. Hysteretic behavior of the particle density as a function of the density of a reservoir is obtained for…
We investigate both analytically and by numerical simulation the kinetics of a microscopic model of hard rods adsorbing on a linear substrate, a model which is relevant for compaction of granular materials. The computer simulations use an…
We investigate with computer simulations the critical radius of pores in a lipid bilayer membrane. Ilton et al. (2016) recently showed that nucleated pores in a homopolymer film can increase or decrease in size, depending on whether they…
The sorption-desorption hysteresis observed in many nanoporous solids, at vapor pressures low enough for the the liquid (capillary) phase of the adsorbate to be absent, has long been vaguely attributed to changes in the nanopore structure,…