Related papers: Rapid water diffusion at cryogenic temperatures th…
Diffusion barriers for a cluster of three water molecules on Pd(111) have been estimated from ab-initio Density Functional Theory. A model for the diffusion of the trimer based in rotations yields a simple explanation of why the cluster can…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology,…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…
We show that at any temperature, the low-energy (with respect to the chemical potential) collective excitations of the transverse components of the energy-momentum tensor and the global U(1) current in the field theory dual to the planar…
Determining the structure of water adsorbed on solid surfaces is a notoriously difficult task, and pushes the limits of experimental and theoretical techniques. Here, we follow the evolution of water agglomerates on Fe3O4(001); a complex…
Diffusion across surfaces generally involves motion on a vibrating but otherwise stationary substrate. Here, using molecular dynamics, we show that a layered material such as graphene opens up a new mechanism for surface diffusion whereby…
The diffusion of water molecules through mesoporous dust of amorphous carbon (a-C) is a key process in the evolution of prestellar, protostellar, and protoplanetary dust, as well as in that of comets. It also plays a role in the formation…
Isotopically layered amorphous solid water films were used to measure the diffusivity of deeply supercooled liquid water near the glass transition. The films, composed of separate layers of oxygen 16 and oxygen 18 labeled water, were grown…
Polymer materials with low water uptake exhibit a highly heterogeneous interior, characterized by water clusters in the form of nanodroplets and nanochannels. Here, based on our recent insights from computer simulations, we argue that water…
Because of the negative inclination of the solid-liquid phase separation line in water, ice Ih melts on compression. On further increase in pressure the liquid water transforms into a high density metastable glassy state, characterized by a…
An analysis of water clustering is used to study the quasi-2D percolation transition of water adsorbed at planar hydrophilic surfaces. Above the critical temperature of the layering transition (quasi-2D liquid-vapor phase transition of…
An approximate theory is presented describing the propagation of the ice-water front that develops in droplets of water that are deposited on a planar surface at a temperature below the melting point of ice. A calculation based on this…
The dynamics of ultrafast energy transfer to water clusters and to bulk water by a highly intense, sub-cycle THz pulse of duration $\approx$~150~fs is investigated in the context of force-field molecular dynamics simulations. We focus our…
At 300-3000K and 1-500MPa, variations of relative contents for small water clusters (H2O)n (n=1~6) were calculated by using statistical mechanical methods. First, 9 kinds of small water clusters were selected and their structures were…
A generally accepted understanding of the anomalous properties of water will only emerge if it becomes possible to systematically characterize water in the deeply supercooled regime, from where the anomalies appear to emanate. This has…
The properties of liquid water are known to change drastically in confined geometries. A most interesting and intriguing phenomenon is that the diffusion of water is found to be strongly enhanced by the proximity of a hydrophobic confining…
From biological tissues to layers of paint, macroscopic non-porous materials with the capacity to swell when brought in contact with an appropriate solvent are ubiquitous. Here, we study experimentally and theoretically one of the…
We simulate liquid water between hydrophobic walls separated by 0.5 nm, to study how the diffusion constant D_\parallel parallel to the walls depends on the microscopic structure of water. At low temperature T, water diffusion can be…
The paper is devoted to a detailed analysis of the two important transport processes - the kinematic shear viscosity and the self-diffusion - for all states of liquid water from the triple point to the critical point. Our approach to the…
Hydrogen may be incorporated into nominally anhydrous minerals including bridgmanite and post-perovskite as defects, making the Earth's deep mantle a potentially significant water reservoir. The diffusion of hydrogen and its contribution to…