Related papers: The Slowdowns of Water Dynamics when Approaching a…
We formulate a predictive theory at the level of forces of activated relaxation in hard sphere fluids and thermal liquids that covers in a unified manner the apparent Arrhenius, crossover and deeply supercooled regimes. The alpha relaxation…
Supercooled liquids display dynamics that are inherently heterogeneous in space. This essentially means that at temperatures below the melting point, particle dynamics in certain regions of the liquid can be orders of magnitude faster than…
We examine dynamic heterogeneities in a model glass-forming fluid, a binary harmonic sphere mixture, above and below the mode-coupling temperature T_c. We calculate the ensemble independent susceptibility chi_4(tau_alpha) and the dynamic…
To comprehend the complexities of the ice-water interface, we perform a study that attempts to correlate the altered dynamics of water to its perturbed structure at, and due to, the interface. The deviation from bulk values of structural…
We analyse numerically thermal fluctuations of the static overlap between equilibrium configurations in a glass-forming liquid approaching the glass transition. We find that the emergence of slow dynamics near the onset temperature…
Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…
In this paper the phenomenon of dynamic heterogeneity in supercooled liquid systems is considered in terms of the recently proposed gauge theory of glass transition. The physical interpretation of the dynamic scaling is considered. It is…
In supercooled liquids, at a temperature between the glass transition temperature Tg and the melting point Tm, thermodynamic properties remain continuous, while dynamic behavior exhibits anomalies. The origin of such thermodynamics-dynamic…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
Glass-forming liquids exhibit a dramatic dynamical slowdown as the temperature is lowered. This can be attributed to relaxation proceeding via large structural rearrangements whose characteristic size increases as the system cools. These…
We analyze the displacements of the particles of a glass-forming molecular liquid perpendicular to a confining solid surface, using extensive molecular dynamics simulations with atomistic models. In the vicinity of an attractive surface,…
This paper is the fifth in a series exploring the physical consequences of the solidity of glass-forming liquids. Paper IV proposed a model where the density field is described by a time-dependent Ginzburg-Landau equation of the…
Glass-to-glass and liquid-to-liquid phase transitions were observed many years ago in bulk and confined water with or without applied pressure. It is shown that they result from the competition of two-liquid phases separated by an enthalpy…
Molecular dynamics simulations of SPC/E water confined in a Silica pore are presented. The simulations have been performed at different hydration levels and temperatures to study the single-particle dynamics. Due to the confinement and to…
A central question concerning glass-formation has been what governs the kinetic arrest of the quenched liquid - cooling reduces the thermal energy which molecules need to surmount local potential barriers, while the accompanying volume…
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…
We review recent results from computer simulation studies of polymer glasses, from chain dynamics around the glass transition temperature Tg to the mechanical behaviour below Tg. These results clearly show that modern computer simulations…
The mixed-alkali effect on the cation dynamics in silicate glasses is analyzed via molecular dynamics simulations. Observations suggest a description of the dynamics in terms of stable sites mostly specific to one ionic species. As main…
We develop the Elastically Collective Nonlinear Langevin Equation theory to investigate, for the first time, glassy dynamics in capped metallic glass thin films. Finite-size effects on the spatial gradient of structural relaxation time and…
On approaching the glass transition, the microscopic kinetic unit spends increasing time rattling in the cage of the first neighbours whereas its average escape time, the structural relaxation time $\tau_\alpha$, increases from a few…