Related papers: Dynamics in a supercooled molecular liquid: Theory…
We present static and dynamic properties of molecular correlation functions S_{lmn,l'm'n'}(q,t) in a simulated supercooled liquid of water molecules, as a preliminary effort in the direction of solving the molecular mode coupling theory…
We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition. The mode-coupling theory (MCT) originally formulated to study the slow relaxation in simple…
We report molecular-dynamics simulation results performed for a model of molecular liquid orthoterphenyl in supercooled states, which we then compare with both experimental data and mode-coupling-theory (MCT) predictions, aiming at a better…
We use molecular dynamics simulations to investigate translational and rotational diffusion in a rigid three-site model of the fragile glass former ortho-terphenyl, at 260 K < T < 346 K and ambient pressure. An Einstein formulation of…
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…
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions…
We apply to a liquid of linear molecules the semischematic mode-coupling model, previously introduced to describe the center of mass (COM) slow dynamics of a network-forming molecular liquid. We compare the theoretical predictions and…
We introduce a semi-schematic mode-coupling model to describe the slow dynamics in molecular liquids, retaining explicitly only the description of the center of mass degrees of freedom. Angular degrees of freedom are condensed in a q-vector…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
We study thermodynamic and dynamic properties of a rigid model of the fragile glass forming liquid orthoterphenyl. A system of N=343 molecules is considered in a wide range of densities and temperatures, reaching simulation times up to 1…
A few years ago it was showed that some systems that have very similar local structure, as quantified by the pair correlation function, exhibit vastly different slowing down upon supercooling [L. Berthier and G. Tarjus, Phys. Rev. Lett.…
Slow dynamics of difluorotetrachloroethane in both supercooled plastic crystal and supercooled liquid states have been investigated from Molecular Dynamics simulations. The temperature and wave-vector dependence of collective dynamics in…
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were…
We introduce a supercooled liquid model and obtain parameter-free quantitative predictions that are in excellent agreement with numerical simulations, notably in the hard low-temperature region characterized by strong deviations from…
The thermodynamic properties of the supercooled liquid state of the mW model of water show anomalous behavior. Like in real water, the heat capacity and compressibility sharply increase upon supercooling. One of the possible explanations of…
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…
We study autocorrelation functions of energy, heat and entropy densities obtained by molecular dynamics simulations of supercritical Ar and compare them with the predictions of the hydrodynamic theory. It is shown that the predicted by the…
Highly supercooled liquids with soft-core potentials are studied via molecular dynamics simulations in two and three dimensions in quiescent and sheared conditions.We may define bonds between neighboring particle pairs unambiguously owing…
Despite decades of intense study, the mechanisms underlying the extraordinary dynamics of supercooled liquids as they approach the glass transition remain, at best, mis-characterized, and at worst, misunderstood. A long standing endeavor is…
We have performed molecular dynamics simulations for a model two-dimensional soft-core mixture in a supercooled state. The mixture exhibits a slow structural relaxation in a quiescent state, however, the relaxation is much enhanced in…