Related papers: Correlation effects during liquid infiltration int…
We study the impact of the wetting properties on the immiscible displacement of a viscous fluid in disordered porous media. We present a novel pore-scale model that captures wettability and dynamic effects, including the spatiotemporal…
A computer simulation is used to predict the effects of membrane morphology on the thermal efficiency of direct contact membrane distillation. The mass transfer through the porous microstructure and the heat conduction through the membrane…
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 in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
We report on the onset of fluid entrainment when a contact line is forced to advance over a dry solid of arbitrary wettability. We show that entrainment occurs at a critical advancing speed beyond which the balance between capillary,…
The adsorption of a collagen fragment on both a hydrophobic, hydrogen-terminated and a hydrophilic, natively oxidised Si surface is investigated using all-atom molecular dynamics. While favourable direct protein-surface interactions via…
In particle-laden flows through porous media, porosity and permeability are significantly affected by the deposition and erosion of particles. Experiments show that the permeability evolution of a porous medium with respect to a particle…
We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties of the adsorbed ions. We show that diffusion coefficients…
A non-equilibrium thermodynamics model able to analyze the combined effect of diffusion and adsorption in porous materials is proposed. The model considers the coupled dynamics of the diffusive phase, described by a diffusion type equation,…
We use molecular simulations to demonstrate the connection between transverse water-water correlations and wetting phenomena for a range of hydrophobic to hydrophilic solid surfaces.Near superhydrophobic surfaces, the correlations are long…
We propose a lattice model to simulate the influence of porous medium on the Nematic - Isotropic transition of liquid crystal confined to the pores. The effects of pore size and pore connectivity are modelled through a disorder parameter.…
Unstructured proteins can modulate cellular responses to environmental conditions by undergoing coil-globule transitions and phase separation. However, the molecular mechanisms of these phenomena still need to be fully understood. Here, we…
Water management is a key factor that limits PEFC's performance. We show how insights into this problem can be gained from pore-scale simulations of water invasion in a model fibrous medium. We explore the influence of contact angle on the…
In the last decades, significant progress has been made in understanding the multiphase displacement through porous media with homogeneous wettability and its relation to the pore geometry. However, the role of wettability at the scale of…
A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…
Superhydrophobicity is connected to the presence of gas pockets within surface asperities. Upon increasing the pressure this "suspended" state may collapse, causing the complete wetting of the rough surface. In order to quantitatively…
Colloidal aggregation could be implemented in various fields ranging from purely colloidal thermodynamics to protein interactions, their stability, and maybe folding. Indeed, colloidal aggregation is closely linked to the so-called…
Using computer simulations, we study a membrane of parallel narrow pores filled with one-dimensional wires of hydrogen-bonded water molecules. We show that such a membrane is equivalent to a system of effective charges located at opposite…
We compute the fluid flow time-correlation functions of incompressible, immiscible two-phase flow in porous media using a 2D network model. Given a properly chosen representative elementary volume, the flow rate distributions are Gaussian…
We present a theoretical study of the intrusion of an ambient liquid into pores of a nano-corrugated wall w. The pores are prefilled with a liquid lubricant which adheres to the walls of the pores more strongly than the ambient liquid. The…