Related papers: MD Simulations of Charged Binary Mixtures Reveal a…
Using a realistic flexible molecule model of the fragile glass former orthoterphenyl, we calculate via molecular dynamics simulation the collective dynamic structure factor, recently measured in this system by Inelastic X-ray Scattering.…
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…
The dynamical behavior of a kind of models with hierarchically constrained dynamics is investigated. The models exhibit many properties resembling real structural glasses. In particular, we focus on the study of time-dependent temperature…
We performed parallel measurements of the high-frequency shear modulus $G$ and relative volume $\Delta V/V$ for high-entropy Ti$_{20}$Zr$_{20}$Hf$_{20}$Be$_{20}$Cu$_{20}$ and Ti$_{20}$Zr$_{20}$Hf$_{20}$Be$_{20}$Ni$_{20}$ glasses upon…
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 molecular dynamics results for a two component, two-dimensional Lennard-Jones supercooled liquid near the glass transition. We find that the supercooled liquid is spatially heterogeneous and that there are long-lived clusters…
The origin of the dramatic slowdown of dynamics near the glass transition temperature (Tg) remains a long-standing fundamental and unresolved issue in soft condensed matter. While single-molecule (SM) experiments using fluorescent probes…
We have obtained effective medium theory (EMT) interatomic potential parameters suitable for studying Cu-Mg metallic glasses. We present thermodynamic and structural results from simulations of such glasses over a range of compositions. We…
We use molecular dynamics (MD) to simulate an unstable homogeneous mixture of binary fluids (AB), confined in a slit pore of width $D$. The pore walls are assumed to be flat and structureless, and attract one component of the mixture (A)…
For an MD system representing a monatomic liquid, the distribution of $3N$-dimensional potential energy structures consists of two classes, random and symmetric. This distribution is shown and discussed for liquid Na. The random class…
At low temperatures the dynamical degrees of freedom in amorphous solids are tunnelling two-level systems (TLSs). Concentrating on these degrees of freedom, and taking into account disorder and TLS-TLS interactions, we obtain a "TLS-glass",…
In molecular dynamics simulations of soft glass-formers interacting via repulsions, we find that the glass transition temperature, dynamical heterogeneity, and glass fragility reach their maxima at the same crossover pressure $P_d$. Our…
We present a realistic model of the fragile glass former orthoterphenyl and the results of extensive molecular dynamics simulations in which we investigated its basic static and dynamic properties. In this model the internal molecular…
Molecular dynamics computer simulations of a binary Lennard-Jones glass under shear are presented. The mechanical response of glassy states having different thermal histories is investigated by imposing a wide range of external shear rates,…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…
The classic Kob-Andersen (KA) binary Lennard-Jones mixtures which are designed to prevent crystallization has been extensively studied in simulation of slow dynamics. Although crystallization can occur if a liquid system is cooled slowly,…
We compute the thermodynamic properties of the glass phase in a binary mixture of soft spheres. Our approach is a generalization to mixtures of the replica strategy, recently proposed by Mezard and Parisi, providing a first principle…
The glass transition of a hard sphere system is investigated within the framework of the density functional theory (DFT). Molecular dynamics (MD) simulations are performed to study dynamical behavior of the system on the one hand and to…
The fragilities (Tg-normalized temperature dependence of alpha-relaxation times) of 33 glass-forming liquids and polymers are compared for isobaric, mP, and isochoric, mV, conditions. We find that the two quantities are linearly correlated,…
We propose a computational strategy to quantify the temperature evolution of the timescales and lengthscales over which dynamic facilitation affects the relaxation dynamics of glass-forming liquids at low temperatures, that requires no…