Related papers: Cavity-ligand binding in a simple two-dimensional …
The interface between hemoglobin (Hb) and its environment, in particular water, is of great physiological relevance. Here, results from {\it in vitro}, {\it in vivo}, and computational experiments (molecular dynamics simulations) are…
Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…
The influence of the texture of a hydrophobic surface on the electro-osmotic slip of the second kind and the electrokinetic instability near charge-selective surfaces (permselective membranes, electrodes, or systems of micro- and…
The dynamics of hydrogen bonds among water molecules themselves and with the polar head groups (PHG) at a micellar surface have been investigated by long molecular dynamics simulations. The lifetime of the hydrogen bond between a PHG and a…
The ion distribution of electrolytes near interfaces with dielectric contrast has important consequences for electrochemical processes and many other applications. To date, most studies of such systems have focused on geometrically simple…
A partially-wetting liquid can deform the underlying elastic substrate upon which it rests. This situation requires the development of theoretical models to describe the wetting forces imparted by the drop onto the solid substrate,…
Shapes of colloids matter at liquid interfaces. We explore the interactions between rough-surfaced nanocolloids at the air--water interface through the compaction of monolayers experimentally and numerically. Sufficiently rough systems…
Liquid water is not only of obvious importance but also extremely intriguing, displaying many anomalies that still challenge our understanding of such an a priori simple system. The same is true when looking at nanoconfined water: The…
A hydrophobic constriction site can act as an efficient barrier to ion and water permeation if its diameter is less than the diameter of an ion's first hydration shell. This hydrophobic gating mechanism is thought to operate in a number of…
On a basis of a two-length scale description of hydrophobic interactions we develop a continuous self-consistent theory of solute-water interactions which allows to determine a hydrophobic layer of a solute molecules of any geometry with…
We utilize a multiscale modeling framework to study the effect of shape, size and ligand composition on the efficacy of binding of a ligand-coated-particle to a substrate functionalized with the target receptors. First, we show how…
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…
We study the behaviour of a hydrophobic chain near a hydrophobic boundary in two dimensions, using the decorated lattice model of Berkema and Widom [G.T. Barkema and B. Widom, J. Chem. Phys. 113, 2349 (2000)] to obtain effective,…
We review progress in active hydrodynamic descriptions of flowing media on curved and deformable manifolds: the state-of-the-art in continuum descriptions of single-layers of epithelial and/or other tissues during development. First, after…
A microfluidic device is constructed from PDMS with a single channel having a short section that is a thin flexible membrane, in order to investigate the complex fluid-structure interaction that arises between a flowing fluid and a…
We present a study of the solvation properties of model aqueous electrode interfaces. The exposed electrodes we study strongly bind water and have closed packed crystalline surfaces, which template an ordered water adlayer adjacent to the…
Cavitation, the formation of vapor bubbles in metastable liquids, is highly sensitive to nanoscale surface defects. Using molecular dynamics simulations and classical nucleation theory, we show that pure water confined within defect-free…
This study has numerically investigated the effect of surface wettability on two-phase immiscible flow and dynamics of droplet pinch-off in a T-junction microchannel using finite element method. A conservative level set method (CLSM) has…
The drag force acting on a body moving in a fluid has two components, friction drag due to fluid viscosity and form drag due to flow separation behind the body. When present, form drag is usually the most significant between the two and in…
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,…