Hexagonal ice in pure water and biological NMR samples

Modeling Ice Crystal Formation of Water in Biological System

Ice crystal formation of water plays a very important role in broadest scientific and engi‐ neering fields such as cloud evolution in atmosphere and brine pockets in marine ice. One of the most attractive attentions of this issue is about the mechanisms of cell injury induced by freezing in cryobiology [1]. During the past few decades, a series of cryogen‐ ic techniques have been developed for ...

Ferroelectric hexagonal and rhombic monolayer ice phases

The NMR studies of water in biological systems.

Proton ordering in cubic ice and hexagonal ice; a potential new ice phase--XIc.

Ordinary water ice forms under ambient conditions and has two polytypes, hexagonal ice (Ih) and cubic ice (Ic). From a careful comparison of proton ordering arrangements in Ih and Ic using periodic density functional theory (DFT) and diffusion Monte Carlo (DMC) approaches, we find that the most stable arrangement of water molecules in cubic ice is isoenergetic with that of the proton ordered fo...

Calculation of the Equilibrium Configuration and Intermolecular Frequencies of Water Dimers and Hexagonal Ice

The equilibrium structure and vibrational frequencies of the water dimer and hexagonal ice have been calculated using the Harttee-Fock potential of Clementi andcoworkers and the correction fcr dispersion interactions of Koros and coworkers This correction term is proven to improve substantially the calculated results in the solid. The results obtained for the dimer were compared to other semiem...