Related papers: Cooling rate effects in amorphous Silica: A Comput…
We employed molecular dynamics simulations to explore comparatively the thermo-mechanical behavior of two glass materials-an oxide silica glass (SiO2) and a binary Cu-Zr-based metallic alloy (Cu50Zr50)-during shear and elongation…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
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…
Anomalous temperature dependence of heat capacity of glassy systems during a cooling-heating cycle has remained an ill-understood problem for a long time. Most of the features observed in the experimental measurement of the heat capacity of…
Swap algorithms can shift the glass transition to lower temperatures, a recent unexplained observation constraining the nature of this phenomenon. Here we show that swap dynamic is governed by an effective potential describing both particle…
At the present paper we have computed non-ergodicity paramater from Molecular Dynamics (MD) Simulation data after the mode-coupling theory (MCT) for a glass transition. MCT of dense liquids marks the dynamic glass-transition through a…
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…
In this work, we study the nature of transitions between inherent structures of a two-dimensional model supercooled liquid. We demonstrate that these transitions occur predominately along a small number of directions on the energy…
Results from a large sample of hydrodynamical/N-body simulations of galaxy clusters in a LCDM cosmology are used to simulate cluster X-ray observations as expected from Chandra observations. The physical modeling of the gas includes…
We study the statistical mechanics of supercooled liquids when the system evolves at a temperature $T$ with a field $\epsilon$ linearly coupled to its overlap with a reference configuration of the same liquid sampled at a temperature $T_0$.…
For a deeply supercooled liquid just above its glass transition temperature, we present a simple thermodynamic model, where the deeply supercooled liquid is assumed to be a mixture of solid-like and liquid-like micro regions. The mole…
Single particle dynamics of water confined in a nanopore is studied through Computer Molecular Dynamics. The pore is modeled to represent the average properties of a pore of Vycor glass. Dynamics is analyzed at different hydration levels…
A simple and predictive model is put forward explaining the experimentally observed substantial shift of the glass transition temperature, Tg, of sufficiently thin polymer films. It focuses on the limit of small molecular weight, where…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
When liquids are classified using Tg -scaled Arrhenius plots of relaxation times (or relative rates of entropy increase above Tg) across a "strong-fragile" spectrum of behaviors, the "strong" liquids have always appeared rather…
Temperature rise ($\Delta T$) associated with shear-banding of metallic glasses is of great importance for their performance. However, experimental measurement of $\Delta T$ is difficult due to temporal and spatial localization of shear…
We examine the structural relaxation of glassy materials at finite temperatures, considering the effect of activated rearrangements and long-range elastic interactions. Our three-dimensional mesoscopic relaxation model shows how the…
Differential scanning calorimetry (DSC) is one of the most versatile probes for silicate glasses, allowing determination of, e.g., transition temperatures (glass, crystallization, melting) and the temperature dependence of heat capacity.…
Machine learning (ML) methods provide advanced means for understanding inherent patterns within large and complex datasets. Here, we employ the principal component analysis (PCA) and the diffusion map (DM) techniques to evaluate the glass…
Classification of glass-forming liquids based on the dramatic change in their properties upon approach to the glassy state is appealing, since this is the most conspicuous and often-studied aspect of the glass transition. Herein, we show…