Related papers: Water under hydrophobic confinement: entropy and d…
When an ensemble of particles interact hydrodynamically, they generically display large-scale transient structures such as swirls in sedimenting particles [1], or colloidal strings in sheared suspensions [2]. Understanding these…
Water molecules confined between biological membranes exhibit a distinctive non-Gaussian displacement distribution, far different from bulk water. Here, we introduce a new transport equation for water molecules in the intermembrane space,…
The encounter of diffusing entities underlies a wide range of natural phenomena. The dynamics of these first-passage dynamics are strongly influenced by confining geometries. Confinement modifies microscopic diffusion through conservative…
Fluids under extreme confinement exhibit unique structures and intermolecular bonding, distinct from their bulk analogs, driving innovative applications at the water-energy nexus. Probing confined water experimentally at the length scale of…
Fluids under nanoscale confinement differ -- and often dramatically -- from their bulk counterparts. A notorious feature of nanoconfined fluids is their inhomogeneous density profile along the confining dimension, which plays a key role in…
We report a study of the effects of pressure on the diffusivity of water molecules confined in single- wall carbon nanotubes (SWNT) with average mean pore diameter of 16 Angstroms. The measurements were carried out using high-resolution…
We present results from extensive molecular dynamics simulations of collapse transitions of hydrophobic polymers in explicit water focused on understanding effects of lengthscale of the hydrophobic surface and of attractive interactions on…
We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619, 2013] to the solvation of hydrophobic solutes of various sizes, going from angstroms to…
We consider the statics and dynamics of a flexible polymer confined between parallel plates both in the presence and absence of hydrodynamic interactions. The hydrodynamic interactions are described at the level of the fluctuating,…
Thousands of plant and animal species have been observed to have superhydrophobic surfaces that lead to various novel behaviors [1-5]. These observations have inspired attempts to create artificial superhydrophobic surfaces, given such…
Water is a complex structured liquid of hydrogen-bonded molecules that displays a surprising array of unusual properties, also known as water anomalies, the most famous being the density maximum at about $4^\circ$C. The origin of these…
Water, when confined at the nanoscale acquires extraordinary transport properties. And yet there is no direct experimental evidence of these properties at nanoscale resolution. Here, by using 2D NMR diffusion-relaxation (D-T2) and…
Integral equation theory is applied to a coarse-grained model of water to study potential of mean force between hydrophobic solutes. Theory is shown to be in good agreement with the available simulation data for methane-methane and…
We perform systematic molecular dynamics simulations of water confined between two nanoscale plates at T=300 K. We investigate the effect of pressure (-0.15 GPa <= P <= 0.2 GPa) and plate separation (0.4 nm <= d <= 1.6 nm) on the phase…
The leaves of many plants are superhydrophobic, a property that may have evolved to clean the leaves by encouraging water droplets to bead up and roll off. Superhydrophobic surfaces can also exhibit reduced friction and liquids flowing over…
The structure and dynamics of fluids confined in nanoporous media differ from those in bulk, which can be probed using NMR relaxation measurements. We here show, using atomistic molecular dynamics simulations of water in a slit nanopore,…
We present the molecular simulation study of the behavior of water and sodium chloride solution confined in lizardite asbestos nanotube which is a typical example of hydrophilic confinement. The local structure, orientational and dynamic…
Freezing in the vicinity of water-vapor interfaces is of considerable interest to a wide range of disciplines, most notably the atmospheric sciences. In this work, we use molecular dynamics and two advanced sampling techniques, forward flux…
Water evaporation is critically important for hydrogels in open-air applications, but theoretically modeling is difficult due to the complicated intermolecular interactions and sustained deformation. In this work, we construct a simplified…
Recent theory and experiments have shown how the buildup of a high-concentration polymer layer at a one-dimensional solvent-air interface can lead to an evaporation rate that scales with time as $t^{-1/2}$ and that is insensitive to the…