Related papers: Local ice-like structure at the liquid water surfa…
Water is one of the most abundant substances on Earth, and ice, i.e., solid water, has more than 18 known phases. Normally ice in nature exists only as Ice Ih, Ice Ic, or a stacking disordered mixture of both. Although many theoretical…
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…
Despite the ubiquity of ice, a molecular-resolution image of ice crystallized from liquid water or the resulting defect structure has never been obtained. Here, we report the stabilization and angstrom-resolution electron imaging of ice Ih…
Nanoconfinement effects on water dissociation and reactivity remain controversial, despite their importance to understand the aqueous chemistry at interfaces, pores, or aerosols. The pKw in confined environments has been assessed from…
The non-wetting phenomena of water on certain solid surfaces have been under intensive study for decades, but the nature of hydrophobic/water interfaces remains controversial. Here a water/graphite interface is investigated with…
Using Lifshitz theory we assess the role of van der Waals forces at interfaces of ice and water. The results are combined with measured structural forces from computer simulations to develop a quantitative model of the surface free energy…
The interface of a cholesteric liquid crystal with an isotropic fluid can display a range of unusual properties, such as a layer of topological defects close to an undulated interface. These properties have been know for a long time and…
The distinctive characteristics of water, evident in its thermodynamic anomalies, have implications across disciplines from biology to geophysics. Considered a valid hypothesis to rationalize its unique properties, a liquid-liquid phase…
Shapes of colloids matter at liquid interfaces. We explore the interactions between rough-surfaced nanocolloids at the air--water interface through the compaction of monolayers experimentally and numerically. Sufficiently rough systems…
The lack of accurate low-energy electron scattering cross sections for liquid water is a substantial source of uncertainty in the modelling of radiation chemistry and biology. The use of existing amorphous ice scattering cross sections for…
Wettability quantifies the affinity of a liquid over a substrate, and determines whether the surface is repellent or not. When both the liquid and the solid phases are made of the same chemical substance and are at thermal equilibrium,…
Water provides the driving force for the assembly and stability of many cellular components. Despite its impact on biological functions, a nanoscale understanding of the relationship between its structure and dynamics under soft confinement…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…
The molecular mechanism of slip at the interface between polymer melts and weakly attractive smooth surfaces is investigated using molecular dynamics simulations. In agreement with our previous studies on slip flow of shear-thinning fluids,…
When an ice crystal is born from liquid water two key changes occur: (i) the molecules order; and (ii) the mobility of the molecules drops as they adopt their lattice positions. Most research on ice nucleation (and crystallization in…
Phases with distinct thermodynamic properties must differ in their underlying distributions of microscopic structures. While ordered phases are readily distinguished by unit cells and space groups, the local structural basis differentiating…
We investigate the large-scale structure of amorphous ices and transitions between their different forms by quantifying their large-scale density fluctuations. Specifically, we simulate the isothermal compression of low-density amorphous…
Water plays a crucial role in geological, biological, and technological processes. Nanoscale water confinement occurs in many of these settings, including sedimentary rocks, water channel proteins, and applications like desalination and…
The supra-molecular structure of a liquid is strongly connected to its dynamics which in turn controls macroscopic properties such as viscosity. Consequently, detailed knowledge about how this structure changes with temperature is essential…