Related papers: Spurious violation of the Stokes-Einstein-Debye re…
We generalize to higher spatial dimensions the Stokes--Einstein relation (SER) and the leading correction to diffusivity in periodic systems, and validate them using numerical simulations. Using these results, we investigate the evolution…
We derive a Debye-H\"uckel-like model of the electric ion-ion interaction for non-constant dielectric susceptibility, which does not depend on any kind of charging process due to its foundation in the general framework of non-equilibrium…
Glass formers exhibit a viscoelastic behavior: at the laboratory timescale, they behave like (glassy) solids at low temperatures, and like liquids at high temperatures. Based on this observation, elastic models relate the long time…
The shear-transformation-zone (STZ) theory has been remarkably successful in accounting for broadly peaked, frequency-dependent, viscoelastic responses of amorphous systems near their glass temperatures $T_g$. This success is based on the…
One of hallmark features of glass forming ultraviscous liquids is the decoupling between translational and orientational dynamics. This report presents studies of this phenomenon in glycerol, a canonical molecular glass former, heading for…
By using a change of scale and space, we study a class of stochastic differential equations (SDEs) whose solutions are drift--perturbed and exhibit behaviour analogous to standard Brownian motion including to the Law of the Iterated…
We study the transport and the relaxation properties of a molecular supercooled liquid by molecular-dynamics numerical simulations. The focus is on the translational motion. Jump motion is detected. At lower temperature the Stokes-Einstein…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
We report an ab initio study of structural and dynamic properties of liquid copper as a function of temperature. In particular, we have evaluated the temperature dependence of the self-diffusion coefficient from the velocity autocorrelation…
We perform molecular dynamics simulation on a glass-forming liquid binary mixture with the soft-core potential in three dimensions. We investigate crossover of the configuration changes caused by stringlike jump motions. With lowering the…
Thermophoresis is the process of particles moving along a temperature gradient in thermodynamic systems. Even though it has been studied for over 150 years, there is neither a complete theoretical description of thermophoresis in liquids…
The Adam-Gibbs (AG) relation connects the dynamics of a glass-forming liquid to its the thermodynamics via. the configurational entropy, and is of fundamental importance in descriptions of glassy behaviour. The breakdown of the…
The success of the shear-transformation-zone (STZ) theory in accounting for broadly peaked, frequency-dependent, glassy viscoelastic response functions is based on the theory's first-principles prediction of a wide range of internal STZ…
We show that all existing methods quantifying rotational motion in molecular fluids eventually fail in systems undergoing complex rotational motion characterised by slow, heterogeneous, or intermittent dynamics. This impacts in particular…
Using molecular dynamics computer simulations, we investigate the dynamics of the rotational degrees of freedom in a supercooled system composed of rigid, diatomic molecules. The interaction between the molecules is given by the sum of…
We examine dynamic heterogeneities in a model glass-forming fluid, a binary harmonic sphere mixture, above and below the mode-coupling temperature T_c. We calculate the ensemble independent susceptibility chi_4(tau_alpha) and the dynamic…
Applying an excess entropy scaling formalism to the coarse-grained (CG) dynamics of liquids, we discovered that missing rotational motions during the CG process are responsible for artificially accelerated CG dynamics. In the context of the…
Investigations of strain correlations at the glass transition reveal unexpected phenomena. The shear strain fluctuations show an Eshelby-strain pattern ($\,\sim \cos{(4\theta)}/r^2\,$), characteristic for elastic response, even in liquids…
We present evidence that the Einstein relation (ER) breaks down completely in pure water and dilute aqueous solutions under strong centrifugation fields at 40 oC. Isotopologues (e.g., H2O-18) and solutes migrate at a speed of only 5% of…
Diffusion coefficients are key thermophysical properties for modeling mass transport in liquids, but experimental data are scarce, making reliable prediction methods indispensable. In the present work, we introduce a new method for…