Localization phenomena in models of ion-conducting glass formers

The mass transport in soft-sphere mixtures of small and big particles as well as in the disordered Lorentz gas (LG) model is studied using molecular dynamics (MD) computer simulations. The soft-sphere mixture shows anomalous small-particle diffusion signifying a localization transition separate from the big-particle glass transition. Switching off small-particle excluded volume constraints slows down the small-particle dynamics, as indicated by incoherent intermediate scattering functions. A comparison of logarithmic time derivatives of the mean-squared displacements reveals qualitative similarities between the localization transition in the soft-sphere mixture and its counterpart in the LG. Nevertheless, qualitative differences emphasize the need for further research elucidating the connection between both models.Comment: to appear in Eur. Phys. J. Special Topic

On the Bauschinger effect in supercoooled melts under shear: results from mode coupling theory and molecular dynamics simulations

We study the nonlinear rheology of a glass-forming binary mixture under the reversal of shear flow using molecular dynamics simulations and a schematic model of the mode-coupling theory of the glass transition (MCT). Memory effects lead to a history-dependent response, as exemplified by the vanishing of a stress-overshoot phenomenon in the stress--strain curves of the sheared liquid, and a change in the apparent elastic coefficients around states with zero stress. We investigate the various retarded contributions to the stress response at a given time schematically within MCT. The connection of this macroscopic response to single-particle motion is demonstrated using molecular-dynamics simulation

Localization dynamics of fluids in random confinement

The dynamics of two-dimensional fluids confined within a random matrix of obstacles is investigated using both colloidal model experiments and molecular dynamics simulations. By varying fluid and matrix area fractions in the experiment, we find delocalized tracer particle dynamics at small matrix area fractions and localized motion of the tracers at high matrix area fractions. In the delocalized region, the dynamics is subdiffusive at intermediate times, and diffusive at long times, while in the localized regime, trapping in finite pockets of the matrix is observed. These observations are found to agree with the simulation of an ideal gas confined in a weakly correlated matrix. Our results show that Lorentz gas systems with soft interactions are exhibiting a smoothening of the critical dynamics and consequently a rounded delocalization-to-localization transition.Comment: 5 pages, 3 figure

Rounding of the localization transition in model porous media

The generic mechanisms of anomalous transport in porous media are investigated by computer simulations of two-dimensional model systems. In order to bridge the gap between the strongly idealized Lorentz model and realistic models of porous media, two models of increasing complexity are considered: a cherry-pit model with hard-core correlations as well as a soft-potential model. An ideal gas of tracer particles inserted into these structures is found to exhibit anomalous transport which extends up to several decades in time. Also, the self-diffusion of the tracers becomes suppressed upon increasing the density of the systems. These phenomena are attributed to an underlying percolation transition. In the soft potential model the transition is rounded, since each tracer encounters its own critical density according to its energy. Therefore, the rounding of the transition is a generic occurrence in realistic, soft systems.Comment: 10 pages, 12 figure

Cyclin-Dependent Kinase 5 (CDK5)-Mediated Phosphorylation of Upstream Stimulatory Factor 2 (USF2) Contributes to Carcinogenesis

The transcription factor USF2 is supposed to have an important role in tumor development. However, the regulatory mechanisms contributing to the function of USF2 are largely unknown. Cyclin-dependent kinase 5 (CDK5) seems to be of importance since high levels of CDK5 were found in different cancers associated with high USF2 expression. Here, we identified USF2 as a phosphorylation target of CDK5. USF2 is phosphorylated by CDK5 at two serine residues, serine 155 and serine 222. Further, phosphorylation of USF2 at these residues was shown to stabilize the protein and to regulate cellular growth and migration. Altogether, these results delineate the importance of the CDK5-USF2 interplay in cancer cells

Performance in Sound-Symbol Learning Predicts Reading Performance 3 Years Later

To master the task of reading, children need to acquire a coding system representing speech as a sequence of visual symbols. Recent research suggested that performance in the processing of artificial script that relies on the association of sound and symbol may be associated with reading skill. The current longitudinal study examined the predictive value of a preschool sound-symbol paradigm (SSP) of reading performance 3 years later. The Morse-like SSP, IQ, and letter knowledge (LK) was assessed in young preschool children. Reading outcome measures were examined 3 years later. Word reading, pseudoword reading, and reading comprehension were predicted with age, IQ, LK, and SSP. The results showed that SSP substantially predicted reading fluency and reading comprehension 3 years later. For reading fluency measures, the influence of further predictor variables was not significant and SSP served as a sole predictor. Reading comprehension was best explained by SSP and age. The amount of variance SSP explained in reading 3 years later was remarkably high, with an explained variance between 63 and 82%, depending on the outcome reading variable. SSP turned out to be a substantial predictor of later reading performance in a language with statistically reliable spelling-to-sound relations. As LK is highly dependent on educational support, we assume that children in our socioeconomically diverse sample did not have much opportunity to acquire LK in their home environment. In contrast, the SSP challenges students to acquire new spelling-to-sound relations, simulating a core aspect of natural reading acquisition. Future work will test this paradigm in less transparent languages like English and explore its potential as a future standard assessment in the study of early reading development

Machine learning interatomic potentials for aluminium: application to solidification phenomena

In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphization requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and the liquid states. Taking into account rare nucleation events or structural relaxation under deep undercooling conditions requires much larger length scales and longer time scales than those achievable by ab initio molecular dynamics (AIMD). This problem is addressed by means of classical molecular dynamics simulations using a well established high dimensional neural network potential trained on a set of configurations generated by AIMD relevant for solidification phenomena. Our dataset contains various crystalline structures and liquid states at different pressures, including their time fluctuations in a wide range of temperatures. Applied to elemental aluminium, the resulting potential is shown to be efficient to reproduce the basic structural, dynamics and thermodynamic quantities in the liquid and undercooled states. Early stages of crystallization are further investigated on a much larger scale with one million atoms, allowing us to unravel features of the homogeneous nucleation mechanisms in the fcc phase at ambient pressure as well as in the bcc phase at high pressure with unprecedented accuracy close to the ab initio one. In both cases, a single step nucleation process is observed

TIER2: enhancing Trust, Integrity and Efficiency in Research through next-level Reproducibility

Lack of reproducibility of research results has become a major theme in recent years. As we emerge from the COVID-19 pandemic, economic pressures and exposed consequences of lack of societal trust in science make addressing reproducibility of urgent importance. TIER2 is a new international project funded by the European Commission under their Horizon Europe programme. Covering three broad research areas (social, life and computer sciences) and two cross-disciplinary stakeholder groups (research publishers and funders) to systematically investigate reproducibility across contexts, TIER2 will significantly boost knowledge on reproducibility, create tools, engage communities, implement interventions and policy across different contexts to increase re-use and overall quality of research results in the European Research Area and global R&I, and consequently increase trust, integrity and efficiency in research

The Hubbard model within the equations of motion approach

The Hubbard model has a special role in Condensed Matter Theory as it is considered as the simplest Hamiltonian model one can write in order to describe anomalous physical properties of some class of real materials. Unfortunately, this model is not exactly solved except for some limits and therefore one should resort to analytical methods, like the Equations of Motion Approach, or to numerical techniques in order to attain a description of its relevant features in the whole range of physical parameters (interaction, filling and temperature). In this manuscript, the Composite Operator Method, which exploits the above mentioned analytical technique, is presented and systematically applied in order to get information about the behavior of all relevant properties of the model (local, thermodynamic, single- and two- particle ones) in comparison with many other analytical techniques, the above cited known limits and numerical simulations. Within this approach, the Hubbard model is shown to be also capable to describe some anomalous behaviors of the cuprate superconductors.Comment: 232 pages, more than 300 figures, more than 500 reference