Related papers: The directional nature of hydrophobic interactions…
Hydrophobic PMMA colloidal particles, when dispersed in oil with a relatively high dielectric constant, can become highly charged. In the presence of an interface with a conducting aqueous phase, image charge effects lead to strong binding…
We describe simulations of a microscopic elastic filament immersed in a fluid and subject to a uniform external force. Our method accounts for the hydrodynamic coupling between the flow generated by the filament and the friction force it…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…
The overall traffic of droplets in a network of microfluidic channels is strongly influenced by the liquid properties of the moving droplets. In particular, the effective hydrodynamic resistance of individual droplets plays a key role in…
Nanoscopic pores are used in various systems to attract nanoparticles. In general the behaviour is a result of two types of interactions: the material specific affinity and the solvent-mediated influence also called the depletion force. The…
Fluid interfaces, such as soap films, liquid droplets or lipid membranes, are known to give rise to several special geometries, whose complexity and beauty continue to fascinate us, as observers of the natural world, and challenge us as…
Two identical particles driven by the same steady force through a viscous fluid may move relative to one another due to hydrodynamic interactions. The presence or absence of this relative translation has a profound effect on the dynamics of…
Molecular-scale interactions between solvated macromolecules and solid surfaces govern a large number of processes, from biology to engineering. Yet, despite extensive characterization at the macroscopic level, our molecular understanding…
The surface of a liquid near a moving contact line is highly curved owing to diverging viscous forces. Thus, microscopic physics must be invoked at the contact line and matched to the hydrodynamic solution farther away. This matching has…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
We fit the Fourier transforms of solvent accessibility and hydrophobicity profiles of a representative set of proteins to a joint multi-variable Gaussian. This allows us to separate the intrinsic tendencies of sequence and structure…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
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…
Given the importance of dynamic contact angle, its numerous applications and the complexity and difficulty of use of available approaches, here we present a new simple semi-empirical models for estimation of dynamic contact angle's…
We study the dynamics of water confined between hydrophobic flat surfaces at low temperature. At different pressures, we observe different behaviors that we understand in terms of the hydrogen bonds dynamics. At high pressure, the formation…
We calculate the interaction potential between two colloids immersed in an aqueous mixture containing salt near or above the critical temperature. We find an attractive interaction far from the coexistence curve due to the combination of…
Biological transport is supported by collective dynamics of enzymatic molecules that are called motor proteins or molecular motors. Experiments suggest that motor proteins interact locally via short-range potentials. We investigate the…
We study the statistical properties of hydrophobic/polar model sequences with unique native states on the square lattice. It is shown that this ensemble of sequences differs from random sequences in significant ways in terms of both the…
We use systematic 8 ns ab initio molecular dynamics (AIMD) to study the structure and dynamics of water in bulk, and close to both hydrophobic and hydrophilic (carbonyl) groups of tetramethylurea (TMU). We observe crossovers in the…
Path-integral molecular dynamics simulations and electronic structure-based energy decomposition analysis (EDA) are employed to connect hydrogen bond (H-bond) strength, its asymmetry, and the total delocalization energy at the water/air…