Related papers: Dry and wet interfaces: Influence of solvent parti…
By means of Monte Carlo computer simulations in the isothermal-isobaric ensemble, we investigated the interaction of a hydrophobic ligand with the hydrophobic surfaces of various curvatures (planar, convex and concave). A simple…
The calculation of thermodynamic properties of biochemical systems typically requires the use of resource-intensive molecular simulation methods. One example thereof is the thermodynamic profiling of hydration sites, i.e. high-probability…
The characterization of the wetting on superhydrophobic surfaces is rather complex. Usual contact angle experiments are difficult to perform and the lateral movement of droplets as well as the pinning at point defects on the surface can…
Soft particles can be better emulsifiers than hard particles because they stretch at fluid interfaces. This deformation can increase adsorption energies by orders of magnitude relative to rigid particles. The deformation of a particle at an…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
We briefly discuss how the wetting properties of a fluid/solid interface can indirectly influence the diffusion properties of fluid confined between two solid walls. This influence is related to the variability of the hydrodynamic boundary…
The strength of hydrogen bonding in water is stronger than that of van der waals interaction, therefore water may play an important role in the process of hydrophobic effects. When a hydrophobic solute is dissolved into water, an interface…
The accumulation of self-propelled particles on repulsive barriers is a widely observed feature in active matter. Despite being implicated in a broad range of biological processes, from biofilm formation to cytoskeletal movement, wetting of…
The motion of three-phase contact lines is one of the most relevant research topics of micro- and nano-fluidics. According to many hydrodynamic and molecular models, the dynamics of contact lines is assumed overdamped and dominated by…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
Among the various features of amino acids, the hydrophobic property has most visible impact on stability of a sequence folding. This is mentioned in many protein folding related work, in this paper we more elaborately discuss the…
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…
We present a simple model which allows to investigate equilibrium aspects of molecular recognition between rigid biomolecules on a generic level. Using a two-stage approach, which consists of a design and a testing step, the role of…
Large scale molecular dynamics simulations are used to study drying suspensions of a binary mixture of large and small particles in explicit and implicit solvents. The solvent is first modeled explicitly and then mapped to a uniform viscous…
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…
We study the dynamic properties of a model for wetting with two competing adsorbates on a planar substrate. The two species of particles have identical properties and repel each other. Starting with a flat interface one observes the…
Preventing fluid penetration poses a challenging reliability concern in the context of power electronics, which is usually caused by unforeseen microfractures along the sealing joints. A better and more reliable product design heavily…
Wet-on-wet printing is frequently used in inkjet printing for graphical and industrial applications, where substrates can be coated with a thin liquid film prior to ink drop deposition. Two drops placed close together are expected to…
Differential shrinkage in particulate quasi-brittle materials causes microcracking which reduces durability in these materials by increasing their mass transport properties. A hydro-mechanical three-dimensional periodic network approach was…
First shells of hydration and bulk solvent plays a crucial role in the folding of proteins. Here, the role of water in the dynamics of proteins has been investigated using a theoretical protein-solvent model and a statistical physics…