Related papers: Dry and wet interfaces: Influence of solvent parti…
We use molecular dynamics simulations of the SPC-E model of liquid water to derive probability distributions for water density fluctuations in probe volumes of different shapes and sizes, both in the bulk as well as near hydrophobic and…
We develop a multi-scale approach to simulate hydrated nanobio systems under realistic condi- tions (e.g., nanoparticles and protein solutions at physiological conditions over time-scales up to hours). We combine atomistic simulations of…
Inks of permanent markers and water-proof cosmetics create elastic thin films upon application on a surface. Such adhesive materials are deliberately designed to exhibit water-repellent behavior. Therefore, patterns made up of these inks…
A reduced model, which can fold both helix and sheet structures, is proposed to study the problem of protein folding. The goal of this model is to find an unbiased effective potential that has included the effects of water and at the same…
Soft particles suspended in fluids flowing through microchannels are often encountered in biological flows such as cells in vessels. They can deform under flow or when subject to mechanical stresses as they interact with themselves.…
The density functional approach for classical associating fluids is used to explore the wetting phase diagrams for model systems consisting of water and graphite-like solid surfaces chemically modified by a small amount of grafted chain…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…
A lattice model is used to study repulsive active particles at a planar surface. A rejection-free Kinetic Monte Carlo method is employed to characterize the wetting behaviour. The model predicts a mobility induced phase separation of active…
Visual recognition of material boundaries in transparent vessels is valuable for numerous applications. Such recognition is essential for estimation of fill-level, volume and phase-boundaries as well as for tracking of such chemical…
High-throughput protein interaction detection methods are strongly affected by false positive and false negative results. Focused experiments are needed to complement the large-scale methods by validating previously detected interactions…
We present three-dimensional numerical simulations, employing the well-established lattice Boltzmann method, and investigate similarities and differences between surfactants and nanoparticles as additives at a fluid-fluid interface. We…
A weakly deformable droplet impinging on a rigid surface rebounds if the surface is intrinsically hydrophobic or if the gas film trapped underneath the droplet is able to keep the interfaces from touching. A simple, physically motivated…
Experiments and computer simulations have established that liquid water's surfaces can deviate in important ways from familiar bulk behavior. Even in the simplest case of an air-water interface, distinctive layering, orientational biases,…
We investigate a lattice-fluid model of water, defined on a 3-dimensional body-centered cubic lattice. Model molecules possess a tetrahedral symmetry, with four equivalent bonding arms. The model is similar to the one proposed by Roberts…
Protein-surface interactions cause the desirable effect of controlled protein adsorption onto biodevices as well as the undesirable effect of protein fouling. The key to controlling protein-surface adsorptions is to identify and quantify…
The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…
Cellular energy production depends on electron transfer (ET) between proteins. In this theoretical study, we investigate the impact of structural and conformational variations on the electronic coupling between the redox proteins…
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…
Contrary to common assumptions, a transcritical domain exists during the early times of liquid hydrocarbon fuel injection at supercritical pressure. A sharp two-phase interface is sustained before substantial heating of the liquid. Thus,…
We present a generalized version of the ITIM algorithm for the identification of interfacial molecules, which is able to treat arbitrarily shaped interfaces. The algorithm exploits the similarities between the concept of probe sphere used…