Related papers: Mutual Information in Molecular and Macromolecular…
The dynamical facilitation scenario, by which localized relaxation events promote nearby relaxation events in an avalanching process, has been suggested as the key mechanism connecting the microscopic and the macroscopic dynamics of…
When supercooled, liquids viscosity increases dramatically as the glass transition temperature is approached. While the physical origin of this behavior is still not understood, it is now well established that the addition of a few…
We introduce the Mutual Information Machine (MIM), a novel formulation of representation learning, using a joint distribution over the observations and latent state in an encoder/decoder framework. Our key principles are symmetry and mutual…
A microscopic vision is presented of a Dual Model of Liquids from a solid picture. Among the novelties of this model is that it provides quantitative expressions of various extensive thermophysical properties. The introduction of the…
Performing molecular dynamics simulations, we find that the structural relaxation dynamics of viscous silica, the prototype of a strong glass former, are spatially heterogeneous and cannot be understood as a statistical bond breaking…
The high frequency collective dynamics of liquid hydrogen fluoride is studied by inelastic x-ray scattering on the coexistence curve at T = 239 K. The comparison with existing molecular dynamics simulations shows the existence of two active…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
We analyse the correlated back and forth dynamics and dynamic heterogeneities, i.e. the presence of fast and slow ions, for a lithium metasilicate system via computer simulations. For this purpose we define, in analogy to previous work in…
Information-theoretic quantities have received significant attention as system-independent measures of correlations in many-body quantum systems, e.g., as universal order parameters of synchronization. In this work, we present a method to…
Information-theoretic quantities reveal dependencies among variables in the structure of joint, marginal, and conditional entropies, but leave some fundamentally different systems indistinguishable. Furthermore, there is no consensus on how…
We review recent results from computer simulation studies of polymer glasses, from chain dynamics around the glass transition temperature Tg to the mechanical behaviour below Tg. These results clearly show that modern computer simulations…
Using molecular simulations and theory, we develop an explicit mapping of the contribution of molecular relaxation modes in glassy thermosets to the shear modulus, where the relaxations were tuned by altering the polarity of side groups.…
Complex systems often exhibit multiple levels of organization covering a wide range of physical scales, so the study of the hierarchical decomposition of their structure and function is frequently convenient. To better understand this…
Molecular dynamics simulations of interacting soft disks confined in a heterogeneous quenched matrix of soft obstacles show dynamics which is fundamentally different from that of hard disks. The interactions between the disks can enhance…
A key parameter of interest recovered from hyperpolarized (HP) MRI measurements is the apparent pyruvate-to-lactate exchange rate, $k_{PL}$, for measuring tumor metabolism. This manuscript presents an information-theory-based optimal…
This thesis uses a quantity that is defined and justified by information theory -- mutual information -- to examine models of condensed matter systems. More precisely, it studies models which are made up out of ferromagnetically interacting…
We study the glass transition of binary mixtures of dipolar particles in two dimensions within the framework of mode-coupling theory, focusing in particular on the influence of composition changes. In a first step, we demonstrate that the…
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…
In polymers melts and supercooled liquids, the glassy dynamics is characterized by the rattling of monomers or particles in the cage formed by their neighbors. Recently, a direct correlation in such systems, described by a universal scaling…
A central question concerning glass-formation has been what governs the kinetic arrest of the quenched liquid - cooling reduces the thermal energy which molecules need to surmount local potential barriers, while the accompanying volume…