Related papers: Mutual Information in Molecular and Macromolecular…
Supercooled liquids display dynamics that are inherently heterogeneous in space. This essentially means that at temperatures below the melting point, particle dynamics in certain regions of the liquid can be orders of magnitude faster than…
One of the greatest challenges in contemporary condensed matter physics is to ascertain whether the formation of glasses from liquids is fundamentally thermodynamic or dynamic in origin. While the thermodynamic paradigm has dominated…
We use the ``isoconfigurational ensemble'' [Phys. Rev. Lett. {\bf 93}, 135701 (2004)] to analyze both dynamical and structural properties in simulations of a glass forming molecular liquid. We show that spatially correlated clusters of low…
Dynamic heterogeneity is now recognised as a central aspect of structural relaxation in disordered materials with slow dynamics, and was the focus of intense research in the last decade. Here we describe how initial, indirect observations…
We consider a microscopic model of a polymer blend that is prone to phase separation. Permanent crosslinks are introduced between randomly chosen pairs of monomers, drawn from the Deam-Edwards distribution. Thereby, not only density but…
Mutual information (MI) is a general measure of statistical dependence with widespread application across the sciences. However, estimating MI between multi-dimensional variables is challenging because the number of samples necessary to…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
We report an experimental investigation of the caging motion in a uniformly heated granular fluid, for a wide range of filling fractions, $\phi$. At low $\phi$ the classic diffusive behavior of a fluid is observed. However, as $\phi$ is…
We have investigated the nature of the dynamical behaviour in low autocorrelation binary sequences. These models do have a glass transition $T_G$ of a purely dynamical nature. Above the glass transition the dynamics is not fully ergodic and…
Soft pair potentials predict a reentrant liquid phase for high concentrations, a behavior not observed experimentally. Here, very soft microgels confined at an oil-water interface are used as a model system of particles interacting via a…
We numerically study dynamical properties of the one-component Gaussian Core Model in the supercooled states. We find that nucleation is suppressed as density increases. Concomitantly the system exhibits glassy slow dynamics characterized…
While deeply supercooled liquids exhibit divergent viscosity and increasingly heterogeneous dynamics as the temperature drops, their structure shows only seemingly marginal changes. Understanding the nature of relaxation processes in this…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
Using molecular dynamics simulations we investigate the finite-size dependence of the dynamical properties of a diatomic supercooled liquid. The simplicity of the molecule permits us to access the microsecond time scale. We find that the…
Self- and cross-correlation dynamics of deeply supercooled liquids were recently identified using photon correlation spectroscopy and spin relaxometry on the one hand, and using dielectric investigations on the other. These results fueled a…
Mutual information (MI) is an information-theoretic measure of dependency between two random variables. Several methods to estimate MI, from samples of two random variables with unknown underlying probability distributions have been…
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and…
The question about the existence of a structural glass transition in two dimensions is studied using mode coupling theory (MCT). We determine the explicit d-dependence of the memory functional of mode coupling for one-component systems.…
Colloidal mixtures represent a versatile model system to study transport in complex environments. They allow for a systematic variation of the control parameters, namely size ratio, total volume fraction and composition. We study the…
A universal secondary relaxation process, known as the Johari-Goldstein (JG) $\beta$-relaxation process, appears in glass formers. It involves all parts of the molecule and is particularly important in glassy systems because of its very…