Related papers: Supercooled confined water and the Mode Coupling c…
In simulations of a water-like model (ST2) that exhibits a liquid-liquid phase transition, we test for the occurrence of a thermodynamic region in which the liquid can be modelled as a two-component mixture. We assign each molecule to one…
We develop a series of molecular dynamics computer simulations of liquid water, performed with a polarizable potential model, to calculate the spinodal line and the curve of maximum density inside the metastable supercooled region. After…
Silica is known as the archetypal strong liquid, exhibiting an Arrhenius viscosity curve with a high glass transition temperature and constant activation energy. However, given the ideally isostatic nature of the silica network, the…
Using molecular dynamics computer simulations, we investigate the dynamics of the rotational degrees of freedom in a supercooled system composed of rigid, diatomic molecules. The interaction between the molecules is given by the sum of…
We use the instantaneous normal mode approach to provide a description of the local curvature of the potential energy surface of a model for water. We focus on the region of the phase diagram in which the dynamics may be described by the…
Molecular dynamic simulations were employed to study a water-like model confined between hydrophobic and hydrophilic plates. The phase behavior of this system is obtained for different distances between the plates and particle-plate…
The previtreous dynamics in glass forming monomer, glycerol monoacrylate (GMA), using broadband dielectric spectroscopy (BDS) was tested. Measurements revealed the clear dynamic crossover at temperature $T_B = 254$ K and the time scale…
We present the results of molecular dynamics simulations of the extended simple point charge (SPC/E) model of water to investigate thethermodynamic and dynamic properties of stretched and supercooled water. We locate the liquid-gas…
We combine the swap Monte Carlo algorithm to long multi-CPU molecular dynamics simulations to analyse the equilibrium relaxation dynamics of model supercooled liquids over a time window covering ten orders of magnitude for temperatures down…
A broad fundamental understanding of the mechanisms underlying the phenomenology of supercooled liquids has remained elusive, despite decades of intense exploration. When supercooled beneath its characteristic melting temperature, a liquid…
Hydrodynamics is known to have strong effects on the kinetics of phase separation. There exist open questions on how such effects manifest in systems under confinement. Here, we have undertaken extensive studies of the kinetics of phase…
Dynamical properties of a Lennard-Jones binary mixture embedded in an off lattice matrix of soft spheres are studied in the direct space upon supercooling by molecular dynamics simulations. On lowering temperature the smaller particles tend…
We report the results of a computer simulation study of the thermodynamic properties and the thermal conductivity of supercooled water as a function of pressure and temperature using the TIP4P-2005 water model. The thermodynamic properties…
Transpiration cooling is an active thermal protection system of increasing interest in aerospace applications wherein a coolant is effused through a porous wall into a hot external flow. The present work focuses on the interaction between…
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…
Any structural transformation of water is sensitive to an external electric field, since water molecules have dipole moments. We study influence of external uniform electric field on crystallization of supercooled water enclosed between two…
A universal dynamical crossover temperature, Tcr, in glassy liquids, associated with the {\alpha}-\b{eta} bifurcation temperature, TB, has been observed in dielectric spectroscopy and other experiments. Tcr lies significantly above the…
The present study introduces a renormalization based approach to investigate the relaxation dynamics within supercooled liquids. By applying a numerical scale transformation to potential energies along the temporal axis, we have established…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…