Related papers: Dry and wet interfaces: Influence of solvent parti…
Quantifying wettability at the nanoscale remains challenging, as macroscopic contact-angle measurements fail to capture the molecular interactions that define hydrophilic and hydrophobic behavior. We derive an analytical relation linking…
Porous membranes are thin solid structures that allow the flow to pass through their tiny openings, called pores. Flow inertia may play a significant role in several filtration flows of natural and engineering interest. Here, we develop a…
As a common view the hydrophobic association between molecular-scale binding partners is supposed to be dominantly driven by entropy. Recent calorimetric experiments and computer simulations heavily challenge this established paradigm by…
In this paper we consider the effect of surface heterogeneity on the slippage of fluid, using two complementary approaches. First, MD simulations of a corrugated hydrophobic surface have been performed. A dewetting transition, leading to a…
We study the kinetics of assembly of two plates of varying hydrophobicity, including cases where drying occurs and water strongly solvates the plate surfaces. The potential of mean force and molecular-scale hydrodynamics are computed from…
The heterogeneous distribution of water-repellent materials at the soil surface causes a phenomenon known as fractional wettability. This condition frequently triggers destabilization of the wetting front during water infiltration,…
Using concepts from perturbation and local molecular field theories of liquids we divide the potential of the SPC/E water model into short and long ranged parts. The short ranged parts define a minimal reference network model that captures…
Molecular recognition, which is essential in processing information in biological systems, takes place in a crowded noisy biochemical environment and requires the recognition of a specific target within a background of various similar…
The wetting of soft polymer substrates brings in multiple complexities as compared to the wetting on rigid substrates. The contact angle of the liquid is no longer governed by Young's law, but is affected by the substrate's bulk and surface…
An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked…
Water offers a large temperature domain of stable liquid, and the characteristic hydrophobic effects are first a consequence of the temperature insensitivity of equation-of-state features of the aqueous medium, compared to other liquids. On…
The study of wetting phenomena is of great interest due to the multifaceted technological applications of hydrophobic and hydrophilic surfaces. The theoretical approaches proposed by Wenzel and later by Cassie and Baxter to describe the…
The effect of a step wise change in the pillar density on the dynamics of droplets is investigated via three-dimensional lattice Boltzmann simulations. For the same pillar density gradient but different pillar arrangements, both motion over…
Motivated by recent experiments of motile bacteria crossing liquid-liquid interfaces of isotropic- nematic coexistence (Cheon et al., Soft Matter 20: 7313-7320, 2024), we study the dynamics of prolate microswimmers traversing clean…
While the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of…
During drying of colloidal suspensions, colloidal particles can form concentrated particle layers beneath the receding free surface. The drying rate can gradually decrease with the growth of the particle layers. We construct a model to…
A particle-water discrete element based approach to describe water movement in partially saturated granular media is presented and tested. Water potential is governed by both capillary bridges, dominant at low saturations, and the pressure…
Using a structure-based coarse-grained model of proteins, we study the mechanism of unfolding of knotted proteins through heating. We find that the dominant mechanisms of unfolding depend on the temperature applied and are generally…
Biphasic interfaces are complex but fascinating regimes that display a number of properties distinct from those of the bulk. The CO$_2$-H$_2$O interface, in particular, has been the subject of a number of studies on account of its…
An analytical description of the interface motion of a collapsing nanometer-sized spherical cavity in water is presented by a modification of the Rayleigh-Plesset equation in conjunction with explicit solvent molecular dynamics simulations.…