Related papers: Glass transition and layering effects in confined …
We present a comparative computer simulation study of the phase diagrams and anomalous behavior of two-dimensional ($2D$) and quasi-two-dimensional ($q2D$) classical particles interacting with each other through isotropic core-softened…
Diverse material classes exhibit practically identical behavior when made viscous upon cooling toward the glass transition, suggesting a common theoretical basis. The first-principles scaling laws that have been proposed to describe the…
Glass-forming liquids have only a modest tendency to crystallize and hence their dynamics can be studied even below the melting temperature. The relaxation dynamics of most of these liquids shows at a temperature $T_c$, somewhat above the…
The structure of water confined in MCM41 silica cylindrical pores is studied to determine if confined water really is simply a version of the bulk liquid which can be substantially supercooled without crystallisation. A combination of total…
We analyze the behavior of supercooled fluids under shear both theoretically and numerically. Theoretically, we generalize the mode-coupling theory of supercooled fluids to systems under stationary shear flow. Our starting point is the set…
The supercooled state of bulk water is largely hidden by unavoidable crystallization, which creates an experimentally inaccessible temperature regime - a 'no man's land'. We address this and circumvent the crystallization problem by…
We use event driven simulations to analyze glassy dynamics as a function of density and energy dissipation in a two-dimensional bidisperse granular fluid under stationary conditions. Clear signatures of a glass transition are identified,…
Using molecular dynamics computer simulations we investigate how the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample has been quenched. This is done by studying a two component…
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 heterodyne detected transient grating measurements on water filled Vycor 7930 in the range of temperature 20 - 90 degrees C. This experimental investigation enables to measure the acoustic propagation, the average density…
We report on the results of a molecular dynamics simulation study of binodal glassy systems, formed in the process of isochoric rapid quenching from a high-temperature fluid phase. The transition to vitreous state occurs due to concurrent…
Water and water-mediated interactions determine thermodynamic and kinetics of protein folding, protein aggregation and self-assembly in confined spaces. To obtain insights into the role of water in the context of folding problems, we…
Dynamics near the surface of glasses is generally much faster than in the bulk. Neglecting static perturbations of structure at the surface, we use random first order transition theory to show the free energy barrier for activated motion…
The time evolution of the pore size distributions and mechanical properties of amorphous solids at constant pressure is studied using molecular dynamics simulations. The porous glasses were initially prepared at constant volume conditions…
Isotopically layered amorphous solid water films were used to measure the diffusivity of deeply supercooled liquid water near the glass transition. The films, composed of separate layers of oxygen 16 and oxygen 18 labeled water, were grown…
Understanding and predicting the glassy dynamics of small organic molecules is critical for applications ranging from pharmaceuticals to energy and food preservation. In this work, we present a theoretical framework that combines molecular…
We present a detailed derivation of a microscopic theory for the glass transition of a liquid enclosed between two parallel walls relying on a mode-coupling approximation. This geometry lacks translational invariance perpendicular to the…
Confinement can modify the dynamics, the thermodynamics and the structural properties of liquid water, the prototypical anomalous liquid. By considering a general anomalous liquid, suitable for globular proteins, colloids or liquid metals,…
We have investigated the dynamics of water confined in mesostructured porous silicas (SBA-15, MCM-41) and four periodic mesoporous organosilicas (PMOs) by dielectric relaxation spectroscopy. The influence of water-surface interaction has…
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…