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Despite water is the most studied substance in the Earth, it is not completely understood why its structural and dynamical properties give rise to some anomalous behaviors. Interesting properties emerge when experiments at low temperatures…
This article analyzes modulated phases in liquid crystals, from the long-established cholesteric and blue phases to the recently discovered twist-bend, splay-bend, and splay nematic phases, as well as the twist-grain-boundary (TGB) and…
Adsorbed layers of water are ubiquitously present at surfaces and fill in microscopic pores, playing a central role in many phenomena in such diverse fields as materials science, geology, biology, tribology, nanotechnology. Despite such…
Achieving a coherent understanding of the many thermodynamic and dynamic anomalies of water is among the most important unsolved puzzles in physics, chemistry, and biology. One hypothesized explanation imagines the existence of a line of…
A key feature of the crystallization of supercooled water confined in an applied static electric field is that the structural order here is determined not only by usual thermodynamic and kinematic factors (degree of supercooling, difference…
Electric dipoles of water molecules, enclosed singly in regularly spaced nanopores of a cordierite crystal, become ordered at low temperature due to their mutual interaction and show the frequency dependence of their dielectric…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
Recent observations of the HDO/H$_2$O ratio toward protostars in isolated and clustered environments show an apparent dichotomy, where isolated sources show higher D/H ratios than clustered counterparts. Establishing which physical and…
Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, even understanding the basic properties of nano-confined water…
The striking anomalies in physical properties of supercooled water that were discovered in the 1960-70s, remain incompletely understood and so provide both a source of controversy amongst theoreticians, and a stimulus to experimentalists…
Within the framework of the local-equilibrium approach, the equilibrium and nonequilibrium properties relevant to the hydrodynamics of the perfect hard-sphere crystal are obtained with molecular dynamics simulations using the Helfand…
We investigate a lattice-fluid model of water, defined on a three-dimensional body centered cubic lattice. Model molecules possess a tetrahedral symmetry, with four equivalent bonding arms, aiming to mimic the formation of hydrogen bonds.…
Context. Millimetric observations have measured high degrees of molecular deuteration in several species seen around low-mass protostars. The Herschel Space Telescope, launched in 2009, is now providing new measures of the deuterium…
In supercooled liquids, vitrification generally suppresses crystallization. Yet some glasses can still crystallize despite the arrest of diffusive motion. This ill-understood process may limit the stability of glasses, but its microscopic…
A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…
Since the discovery of superconductivity at 200 K in H3S [1] similar or higher transition temperatures, Tcs, have been reported for various hydrogen-rich compounds under ultra-high pressures [2]. Superconductivity was experimentally proved…
We present here a numerical study of a lattice model of a chiral liquid. The low symmetry of the favoured local structure depresses the freezing point to reveal an exotic liquid-liquid transition characterised by the appearance of an…
Water is vital for life, and without it biomolecules and cells cannot maintain their structures and functions. The remarkable properties of water originate from its ability to form hydrogen-bonding networks and dynamics, which the…
We study the dynamics of hydration water/protein association in folded proteins, using lysozyme and myoglobin as examples. Extensive molecular dynamics simulations are performed to identify underlying mechanisms of the dynamical transition…