Learning a reactive potential for silica-water through uncertainty attribution

The reactivity of silicates in an aqueous solution is relevant to various chemistries ranging from silicate minerals in geology, to the C-S-H phase in cement, nanoporous zeolite catalysts, or highly porous precipitated silica. While simulations of chemical reactions can provide insight at the molecular level, balancing accuracy and scale in reactive simulations in the condensed phase is a challenge. Here, we demonstrate how a machine-learning reactive interatomic potential can accurately capture silicate-water reactivity. The model was trained on a new dataset comprising 400,000 energies and forces of molecular clusters at the $\omega$-B97XD def2-TVZP level. To ensure the robustness of the model, we introduce a new and general active learning strategy based on the attribution of the model uncertainty, that automatically isolates uncertain regions of bulk simulations to be calculated as small-sized clusters. Our trained potential is found to reproduce static and dynamic properties of liquid water and solid crystalline silicates, despite having been trained exclusively on cluster data. Furthermore, we utilize enhanced sampling simulations to recover the self-ionization reactivity of water accurately, and the acidity of silicate oligomers, and lastly study the silicate dimerization reaction in a water solution at neutral conditions and find that the reaction occurs through a flanking mechanism.Comment: 26 pages, 4 figures, 1 supplementary figur

Parallel evolutionary biclustering of short-term electric energy consumption

Presentación realizada en el marco del Proyecto PINV18-661: Análisis de la eficiencia energética en edificios no residenciales mediante técnicas metaheurísticas y de inteligencia artificial.CONACYT - Consejo Nacional de Ciencias y TecnologíaPROCIENCI

Impact of growth conditions on the domain nucleation and domain wall propagation in Pt/Co/Pt stacks

Understanding the effect of fabrication conditions on domain wall (DW) motion in thin films with perpendicular magnetization is a mandatory issue in order to tune their properties aiming to design spintronics devices based on such phenomenon. In this context, the present work intends to show how different growth conditions may affect DW motion in the prototypical system Pt/Co/Pt. The trilayers were deposited by dc sputtering, and the parameters varied in this study were the Co thickness, the substrate roughness and the base pressure in the deposition chamber. Magneto-optical Kerr effect-based magnetometry and microscopy combined with x-ray reflectometry, atomic force microscopy and transmission electron microscopy were adopted as experimental techniques. This permitted us to elucidate the impact on the hysteresis loops and on the DW dynamics, produced by different growth conditions. As other authors, we found that Co thickness is strongly determinant for both the coercive field and the DW velocity. On the contrary, the topographic roughness of the substrate and the base pressure of the deposition chamber evidence a selective impact on the nucleation of magnetic domains and on DW propagation, respectively, providing a tool to tune these properties. </p

Simulating cosmological substructure in the solar neighbourhood

We explore the predictive power of cosmological, hydrodynamical simulations for stellar phase-space substructure and velocity correlations with the AURIGA simulations and AURIGAIA mock Gaia catalogues. We show that at the solar circle the AURIGA simulations commonly host phase-space structures in the stellar component that have constant orbital energies and arise from accreted subhaloes. These structures can persist for a few Gyr, even after coherent streams in position space have been erased. We also explore velocity two-point correlation functions and find this diagnostic is not deterministic for particular clustering patterns in phase space. Finally, we explore these structure diagnostics with the AURIGAIA catalogues and show that current catalogues have the ability to recover some structures in phase space but careful consideration is required to separate physical structures from numerical structures arising from catalogue generation methods

Tuning the Exo-Space Weather Radio for Stellar Coronal Mass Ejections

Coronal mass ejections (CMEs) on stars other than the Sun have proven very difficult to detect. One promising pathway lies in the detection of type II radio bursts. Their appearance and distinctive properties are associated with the development of an outward propagating CME-driven shock. However, dedicated radio searches have not been able to identify these transient features in other stars. Large Alfv\'en speeds and the magnetic suppression of CMEs in active stars have been proposed to render stellar eruptions "radio-quiet". Employing 3D magnetohydrodynamic simulations, we study here the distribution of the coronal Alfv\'en speed, focusing on two cases representative of a young Sun-like star and a mid-activity M-dwarf (Proxima Centauri). These results are compared with a standard solar simulation and used to characterize the shock-prone regions in the stellar corona and wind. Furthermore, using a flux-rope eruption model, we drive realistic CME events within our M-dwarf simulation. We consider eruptions with different energies to probe the regimes of weak and partial CME magnetic confinement. While these CMEs are able to generate shocks in the corona, those are pushed much farther out compared to their solar counterparts. This drastically reduces the resulting type II radio burst frequencies down to the ionospheric cutoff, which impedes their detection with ground-based instrumentation.Comment: 13 Pages, 6 Figures, 2 Tables. Accepted for publication in The Astrophysical Journa

Graphite to diamond transition induced by photoelectric absorption of ultraviolet photons

The phase transition from graphite to diamond is an appealing object of study because of many fundamental and also, practical reasons. The out-of-plane distortions required for the transition are a good tool to understand the collective behaviour of layered materials (graphene, graphite) and the van der Waals forces. As today, two basic processes have been successfully tested to drive this transition: strong shocks and high energy femtolaser excitation. They induce it by increasing either pressure or temperature on graphite. In this work, we report a third method consisting in the irradiation of graphite with ultraviolet photons of energies above 4.4 eV. We show high resolution electron microscopy images of pyrolytic carbon evidencing the dislocation of the superficial graphitic layers after irradiation and the formation of crystallite islands within them. Electron energy loss spectroscopy of the islands show that the sp(2) to sp(3) hybridation transition is a surface effect. High sensitivity X-ray diffraction experiments and Raman spectroscopy confirm the formation of diamond within the islands

Effects of pulsed electric field on the viscoelastic properties of potato tissue

We have investigated whether transient permeabilization caused by the application of pulsed electric field would give rise to transient changes in the potato tissue viscoelastic properties. Potato tissue was subjected to nominal field strengths (E) ranging from 30 to 500 V/cm, with a single rectangular pulse of 10−5, 10−4, or 10−3 s. The changes on the viscoelastic properties of potato tissue during pulsed electric fields (PEF) were monitored through small amplitude oscillatory dynamic rheological measurements. The elastic (G′) and viscous moduli (G″) were measured every 30 s after the delivery of the pulse and the loss tangent change (tan-δ) was calculated. The results were correlated with measurements of changes on electrical resistance during the delivery of the pulse. Results show a drastic increase of tan-δ in the first 30 s after the application of the pulse, followed by a decrease 1 min after pulsation. This response is strongly influenced by pulsing conditions and is independent of the total permeabilization achieved by the pulse. Our results, supported by similar measurements on osmotically dehydrated control samples, clearly show that PEF causes a rapid change of the viscoelastic properties of the tissue that could be attributed to a partial loss in turgor pressure. This would be an expected consequence of electroporation. The recovery of tan-δ to values similar to those before pulsation strongly suggests recovery of cell membrane properties and turgor, pointing at reversible permeabilization of the cells. A slight increase of stiffness traduced by a negative change of tan-δ after application of certain PEF conditions may also give an indication of events occurring on cell wall structure due to stress responses. This study set the basis for further investigations on the complex cell stress physiology involving both cell membrane functional properties and cell wall structure that would influence tissue physical properties upon PEF application.Fundação para a Ciência e a Tecnologia (FCT