Related papers: Pressure Effects in Supercooled Water: Comparison …
Glass formers exhibit a viscoelastic behavior: at the laboratory timescale, they behave like (glassy) solids at low temperatures, and like liquids at high temperatures. Based on this observation, elastic models relate the long time…
The systematic identification of temperature scales in supercooled liquids that are key to understanding those liquids' underlying glass properties, and the latter's formation-history dependence, is a challenging task. Here we study 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…
We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to…
This work deals with numerical simulation of water freezing and thawing in a complex three-dimensional geometry of a porous medium. The porous structure is represented by a virtual container filled with glass beads. Phase transition…
The anomalous properties of water in the supercooled state are numerous and well-known. Particularly striking are the strong changes in dynamic properties that appear to display divergences at temperatures close to -- but beyond -- the…
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 refine a protein model that reproduces fundamental aspects of protein thermodynamics. The model exhibits two transitions, hot and cold unfolding. The number of relevant parameters is reduced to three: 1) binding energy of folding…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
Supercooled water exhibits a breakdown of the Stokes-Einstein relation between the diffusion constant $D$ and the alpha relaxation time $\tau_{\alpha}$. For water simulated with the TIP5P and ST2 potentials, we find that the temperature of…
By confining water in nanopores, so narrow that the liquid cannot freeze, it is possible to explore its properties well below its homogeneous nucleation temperature TH ~ 235 K. In particular, the dynamical parameters of water can be…
We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic…
We report shear viscosity of heavy water supercooled $33\,\mathrm{K}$ below its melting point, revealing a 15-fold increase compared to room temperature. We also confirm our previous data for the viscosity of supercooled light water, and…
Water plays a major role in bio-systems, greatly contributing to determine their structure, stability and even function. It is well know, for instance, that proteins require a minimum amount of water to be functionally active. Since the…
The effects of static electric field on the dynamics of lysozyme and its hydration water have been investigated by means of incoherent quasi-elastic neutron scattering (QENS). Measurements were performed on lysozyme samples, hydrated…
We used high-resolution quasielastic neutron scattering spectroscopy to study the single-particle dynamics of water molecules on the surface of hydrated DNA samples. Both H2O and D2O hydrated samples were measured. The contribution of…
We investigated the vibrational dynamics and the structural relaxation of water nanoconfined in porous silica samples with pore size of 4 nm at different levels of hydration and temperature. We used as spectroscopic technique the…
Motivated by an experimental finding on the density of supercooled water at high pressure [O. Mishima, J. Chem. Phys. 133, 144503 (2010)] we performed atomistic molecular dynamics simulations study of bulk water in the isothermal-isobaric…
Using an activation mechanism reproducing facilitation, a dynamic phase transition triggered by a few active molecules was recently found in a supercooled model liquid. Prompted by this finding we investigate the presence of a similar…
Water shows intriguing thermodynamic and dynamic anomalies in the supercooled liquid state. One possible explanation of the origin of these anomalies lies in the existence of a metastable liquid-liquid phase transition (LLPT) between two…