Related papers: Water Self-Dissociation is Insensitive to Nanoscal…
Interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In this manuscript, we address the water dissociation reaction on…
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…
In this work, we conducted molecular dynamics simulations to study the fracture mechanism of ice crystals in a bulk phase and at ice-ice interfaces at the atomistic scale. We show that there exists a narrow disordered interfacial layer…
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…
We have investigated the dynamics of liquid water confined in mesostructured porous silica (MCM-41) and periodic mesoporous organosilicas (PMOs) by incoherent quasielastic neutron scattering experiments. The effect of tuning the…
We have studied the molecular scale hydrophobicity of an apolar solute, argon, confined between hydrophobic planar surfaces with different confinement widths. Specifically, we find that the hydrophobicity exhibits a non-monotonic behavior…
Bulk and nanoconfined liquids have initially very different physics; for instance, nanoconfined liquids show stratification and position-dependent relaxation processes. A number of similarities between bulk and nanoconfined liquids have…
Recent experiments reporting a very low dielectric permittivity for nanoconfined water have renewed the interest to the structure and dielectric properties of water in narrow gaps. Here, we describe such systems with a minimal…
The dielectric constant of interfacial water has been predicted to be smaller than that of bulk water (= 80) because the rotational freedom of water dipoles is expected to decrease near surfaces, yet experimental evidence is lacking. We…
Recent experiments show that the relative dielectric constant $\epsilon$ of water confined to a film of nanometric thickness reaches a strikingly low value of 2.1, barely above the bulk's 1.8 value for the purely electronic response. We…
The drying of hydrophobic cavities is believed to play an important role in biophysical phenomena such as the folding of globular proteins, the opening and closing of ligand-gated ion channels, and ligand binding to hydrophobic pockets. We…
Two-dimensionally nanoconfined water between ideal planar walls has been the subject of ample study, aiming at understanding the intrinsic response of water to confinement, avoiding the consideration of the chemistry of actual confining…
The renewable energy sector critically needs low-cost and environmentally neutral energy storage solutions throughout the entire device life cycle. However, the limited performance of standard water-based electrochemical systems prevents…
We use Metropolis Monte Carlo and umbrella sampling to calculate the free energies of interaction of two methane molecules and their charged derivatives in cylindrical water-filled pores. Confinement strongly alters the interactions between…
An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked…
The equilibrium density of fluids under nanoconfinement can differ substantially from their bulk density. Using a mean-field approach to describe the energetic landscape near the carbon nanotube (CNT) wall, we obtain analytical results…
Surface effects could play a dominant role in modifying the natural liquid order. In some cases, the effects of the surface interactions can propagate inwards, and even can interfere with a similar propagation from opposite surfaces. This…
Experimental investigations of hydrophobic/water interfaces often return controversial results, possibly due to the unknown role of gas accumulation at the interfaces. Here, during advanced atomic force microscopy of the initial evolution…
Water under nanoconfinement at ambient conditions has exhibited low-dimensional ice formation and liquid-solid phase transitions, but with structural and dynamical signatures which map onto known regions of waters phase diagram. Using THz…
We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the number…