Related papers: MD Simulations of Charged Binary Mixtures Reveal a…
A thermodynamic measure of the fragility of liquids has recently (Ito et al ref.1) been defined in terms of the temperature dependence of the excess entropy of liquid over crystal, scaled by the excess entropy at the glass transition…
Using molecular dynamics simulation we examine changeovers among crystal, glass, and liquid at high density in a two dimensional binary mixture. We change the ratio between the diameters of the two components and the temperature. The…
Glass transition temperature ($T_{\text{g}}$) plays an important role in controlling the mechanical and thermal properties of a polymer. Polyimides are an important category of polymers with wide applications because of their superior heat…
Within the mode-coupling theory for idealized glass transitions, we study the evolution of structural relaxation in binary mixtures of hard spheres with size ratios $\delta$ of the two components varying between 0.5 and 1.0. We find two…
As a liquid approaches the glass state, its dynamics slows down rapidly, by a few orders of magnitude in a very small temperature range. In the case of light elements and small molecules containing hydrogen (e.g., water), such a process can…
We perform molecular dynamics (MD) simulations of the crystallization process in binary Lennard-Jones systems during heating and cooling to investigate atomic-scale crystallization kinetics in glass-forming materials. For the cooling…
We present an event-driven molecular dynamics study of glass formation in two-dimensional binary mixtures composed of hard disks and hard ellipses, where both types of particles have the same area. We demonstrate that characteristic…
Below the onset temperature $T_\text{o}$, the equilibrium relaxation time of most glass-forming liquids exhibits glassy dynamics characterized by super-Arrhenius temperature dependence. In this supercooled regime, the relaxation dynamics…
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…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
Polyamide 6,6 (PA66) is a key engineering polymer, whose unique mechanical properties arise from strong interchain hydrogen bonding. However, its hygroscopic nature makes it highly sensitive to water uptake, which markedly alters its…
Molecular dynamics simulations are performed to study the temperature-dependent dynamics and structures of the hydration shells of elastin-like and collagen-like peptides. For both model peptides, it is consistently observed that, upon…
The behaviour of a model glass forming liquid is analyzed for a range of densities, with a focus on the temperature interval where the liquid begins to display non-Arrhenius temperature dependence of relaxation times. Analyzing the dynamics…
The effect of tensile stress applied during cooling of binary glasses on the potential energy states and mechanical properties is investigated using molecular dynamics simulations. We study the three-dimensional binary mixture that was…
We present a shear-transformation-zone (STZ) theoretical analysis of molecular-dynamics simulations of a rapidly sheared metallic glass. These simulations are especially revealing because, although they are limited to high strain rates,…
Phase change materials are exploited in non-volatile electronic memories and photonic devices that rely on a fast and reversible transformation between the amorphous and crystalline phase upon heating. The recrystallization of the amorphous…
Using molecular dynamics simulations, we study the slow dynamics of supercooled liquids confined in a random matrix of immobile obstacles. We study the dynamical crossover from glass-like to Lorentz-gas-like behavior in terms of the density…
Identifying the conditions under which glass formation occurs is crucial for a fundamental understanding of the glass transition mechanism. Pure liquids devoid of any frustration avoid glass transition and undergo crystallization. In this…
As liquids approach the glass transition temperature, dynamical heterogeneity emerges as a crucial universal feature of their behavior. Dynamic facilitation, where local motion triggers further motion nearby, plays a major role in this…
We show that a glass transition, signaled by a peak in the specific heat vs. temperature, can occur because a glassy system that shows no signs of aging progresses so slowly through the energy landscape that the time needed to obtain an…