Related papers: Water Ice Compression: Principles and Applications
Coulomb repulsion between the unevenly-bound bonding and nonbonding electron pairs in the O:H-O hydrogen-bond is shown to originate the anomalies of ice under compression. Consistency between experimental observations, density functional…
Because of the segmental specific-heat disparity of the hydrogen bond (O:H-O) and the Coulomb repulsion between oxygen ions, cooling elongates the O:H-O bond at freezing by stretching its containing angle and shortening the H-O bond with an…
Hydrogen-bond forms a pair of asymmetric, coupled, H-bridged oscillators with ultra-short-range interactions and memory. hydrogen bond cooperative relaxation and the associated binding electron entrapment and nonbonding electron…
We examined O:H-O bond relaxation under compression,heating,molecular undercoordination and claimed a universal resolution to the best-known mysteries of water ice such as ice foating, ice slipperiness, relegation and warm water cools…
In sharp contrast to the prevailing view that electric fields promote water freezing, here we show by molecular dynamics simulations that monolayer ice confined between two parallel plates can melt into liquid water under perpendicularly…
Determining the electronic and dielectric properties of water at high pressure and temperature is an essential prerequisite to understand the physical and chemical properties of aqueous environments under supercritical conditions, e.g. in…
Coulomb repulsion between the unevenly-bounded bonding "-" and nonbonding ":" electron pairs in the "O2- : H+/p-O2-" hydrogen-bond is found to originate the anomalies of low-compressibility, phonon relaxation dynamics, proton symmetrization…
A sequential of concepts developed in last decade has enabled a resolution to multiple anomalies of water ice and its low-dimensionality, particularly. Developed concepts include the coupled hydrogen bond oscillator pair, segmental specific…
Water keeps puzzling scientists because of its numerous properties which behave oppositely to usual liquids: for instance, water expands upon cooling, and liquid water is denser than ice. To explain this anomalous behaviour, several…
Coulomb repulsion between the bonding electron pair in the H-O covalent bond (denoted by "-") and the nonbonding electron pair of O (":") and the specific-heat disparity between the O:H and the H-O segments of the entire hydrogen bond…
NaCl solvation turns the fS portion molecules into the hydrating supersolid phase by ionic polarization and leaves the rest fO portion ordinary. Polarization shortens and stiffens the HO bond and does the O:H nonbond contrastingly in the…
Heterogeneous ice growth exhibits a maximum in freezing rate arising from the competition between kinetics and the thermodynamic driving force between the solid and liquid states. Here, we use molecular dynamics simulations to elucidate the…
Water mediates electrostatic interactions via the orientation of its dipoles around ions, molecules, and interfaces. This induced water polarization consequently influences multiple phenomena. In particular, water polarization modulated by…
Skins of water and ice share the same attribute of supersolidity characterized by the identical H-O vibration frequency of 3450 cm-1. Molecular undercoordination and inter-electron-pair repulsion shortens the H-O bond and lengthen the O:H…
Water famously expands upon freezing, foreshadowed by a negative coefficient of expansion of the liquid at temperatures close to its freezing temperature. These behaviors, and many others, reflect the energetic preference for local…
We apply a phenomenological theory of polar liquids to calculate the interaction energy between two plane surfaces at nm-distances. We show that depending on the properties of the surface-liquid interfaces, the interacting surfaces induce…
The properties of water ice at megabar pressure are characterized with ab initio computer simulations. The focus lies on the metallic Cmcm phase and its insulating distorted analogue with Pnma symmetry. Both phases were recently predicted…
Compression shortens the O:H nonbond and lengthens the H-O bond simultaneously via O:H-O Coulomb repulsion. The energy loss of the elongated H-O bond lowers the melting point.
Despite widespread discussion, the role of van der Waals dispersion forces in wetting remains unclear. Here we show that non-local correlations contribute substantially to the water-metal bond and that this is an important factor in…
Intermolecular polarization interactions in water are determined using a minimal atomic multipole model constructed with distributed polarizabilities. Hydrogen bonding and other properties of water-water interactions are reproduced to fine…