Related papers: Pressure Effects in Supercooled Water: Comparison …
2H NMR is used to study the mechanisms for the reorientation of protein hydration water. In the past, crossovers in temperature-dependent correlation times were reported at T_x1=225K (X1) and T_x2=200K (X2). We show that neither X1 nor X2…
Deep in the Earth's crust, pressure exceeds one thousand times the atmospheric pressure. Water still flows under these conditions, but experiences dramatic changes in structure and fluidity. Using combined dynamic and inelastic light…
We present a model of the dynamical transition of atomic displacements in proteins. Increased mean-square displacement at higher temperatures is caused by softening of the vibrational force constant by electrostatic and van der Waals forces…
We consider general theoretical models of water and in particular the nature of the motions of the hydrogen nuclei. If the motion of hydrogen nuclei is classical, then the thermodynamic pressure equation of state for heavy water wherein the…
Hydrated proteins undergo a transition in the deeply supercooled regime, which is attributed to rapid changes in hydration water and protein structural dynamics. Here, we investigate the nanoscale stress relaxation in hydrated lysozyme…
When water molecules are confined to nanoscale spacings, such as in the nanometer size pores of activated carbon fiber (ACF), their freezing point gets suppressed down to very low temperatures ($\sim$ 150 K), leading to a metastable liquid…
A reliable model of viscosity in liquids using a dual liquid model framework is developed. The analytical expression arrived at exhibits the correct T-dependence Arrhenius-like. It is compared with the values of viscosity for water with…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
We use $^2$H NMR to study the rotational motion of supercooled water in silica pores of various diameters, specifically, in the MCM-41 materials C10, C12, and C14. Combination of spin-lattice relaxation, line-shape, and stimulated-echo…
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 have performed direct numerical simulations (DNS) of compressible turbulent channel flow at supercritical pressure with top and bottom isothermal walls kept respectively at a supercritical (Ttop > Tpb) and subcritical temperature (Tbot <…
Within the so-called "no-man's land" between about 150 and 235 K, crystallization of bulk water is inevitable. The glasslike freezing and a liquid-to-liquid transition of water, predicted to occur in this region, can be investigated by…
A sharp change in apparent mobility at a characteristic temperature that depends on the observation time has been reported in experiments and simulations of hydrated proteins. Such behavior is often discussed in the context of the protein…
Glass-to-glass and liquid-to-liquid phase transitions are observed in bulk and confined water, with or without applied pressure. They result from the competition of two liquid phases separated by an enthalpy difference depending on…
We present the results of a Molecular Dynamics computer simulation of a binary Lennard-Jones liquid confined in a narrow pore. The surface of the pore has an amorphous structure similar to that of the confined liquid. We find that the…
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were…
Mossbauer spectroscopy and neutron scattering measurements on proteins embedded in solvents including water and aqueous mixtures have emphasized the observation of the distinctive temperature dependence of the atomic mean square…
We study the evolution of dynamic fluctuations averaged over different space lengths and time scales to characterize spatially and temporally heterogeneous behavior of TIP4P/2005 water in liquid and supercooled states. Analysing a million…
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.…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…