Effects of magnesium on the structure of aluminoborosilicate glasses: NMR assessment of interatomic potentials models for molecular dynamics

Classical molecular dynamics simulations have been used to investigate the structural role of Mg and its effect when it is incorporated in sodium aluminoborosilicate glasses. The simulations have been performed using three interatomic potentials; one is based on the rigid ionic model parameterized by Wang et al. (2018) and two slightly different parameterization of the core–shell model provided by Stevensson et al. (2018) and Pedone et al. (2020) The accuracies of these models have been assessed by detailed structural analysis and comparing the simulated nuclear magnetic resonance (NMR) spectra for spin active nuclei (²⁹Si, ²⁷Al, ¹¹B, ¹⁷O, ²⁵Mg, and ²³Na) with the experimental counterparts collected in a previous work. Our simulations reveal that the core–shell parameterizations provide better structural models. In fact, they better reproduce the NMR spectra of all the investigated nuclei and give better agreement with known experimental data. Magnesium is found to be five coordinated on average with distances with oxygen in between a network modifier (like Na) and an intermediate network formed (like Al). It prefers to lay closer to three-coordinated B atoms, forming B–NBO bonds, with respect to Si and especially Al. This can explain the formation of AlO₅ and AlO₆ units in the investigated Na-free glass, together with a Si clusterization.     

Effect of structural characteristics of modified waxy corn starches on rheological properties,film‐forming solutions,and on water vapor permeability,solubility, and opacity of films

Waxy corn starch (amylopectin) and three of its chemical derivatives: acetylated cross‐linked (ACLS), oxidized (OS), and octenyl‐succinylated (OSA), were used together with additives such as Tween 80, sorbitol, and beeswax suspension or safflower oil to test their effect on film‐forming solutions (FFS) and films. The objectives of this study were the starch structure characterization, and its correlation with rheological properties of FFS and solubility, opacity, and water vapor permeability (WVP) of the produced films. Analysis of starch structure, rheological characterization, and films micrographs revealed that the starches contained predominantly low MW amylopectin molecules and film properties depended on their ability to reorganize. Additionally, the interaction among groups introduced in modified starches or with additive molecules can hinder or promote starch reorganization, resulting in films with increased or reduced WVP, solubility and transparency properties. Films were obtained by casting and showed a thickness less than 41 µm. Films prepared with OS and beeswax exhibited the best reorganizing capacity of FFS, resulting in less soluble (30.0 ± 1.6%), highly transparent (23.2 ± 3.3 UA × nm) and less permeable films (0.485 ± 0.016 g · mm · m⁻² · h⁻¹ · kPa⁻¹). On the other hand, ACLS showed an opposite trend which was attributed to a more open film structure. These results contribute to understand the molecular interactions of waxy starch molecules in FFS which may be useful to design tailored coatings.     

Stereoselective Epoxidation of Alkenes with Hydrogen Peroxide using a Bipyrrolidine‐Based Family of Manganese Complexes

Novel manganese complexes containing N₄‐tetradentate ligands derived from chiral bipyrrolidinediamines catalyze the stereoselective epoxidation of a wide array of alkenes using low catalyst loadings (0.1 mol%) and hydrogen peroxide (1.2 equiv.) as terminal oxidant. This family of catalysts affords good to excellent yields (80–100%) and moderate to good ees (40–73%) in short reaction times (30 min) making efficient use of hydrogen peroxide.     

Giant Pressure-Induced Spectral Shift in Cyan-Emitting Eu2+-Activated Sr8Si4O12Cl8 Microspheres for Ultrasensitive Visual Manometry

To address the unsatisfactory pressure sensitivity of luminescent manometers, Eu²⁺-activated supersensitive microspheres operating in the visible range are developed. A series of Eu²⁺-doped Sr₈Si₄O₁₂C_l8 materials are synthesized as microspheres, and their structural and spectroscopic properties are studied theoretically and experimentally. Excited at 350 nm, the samples emit a bright cyan luminescence at ambient conditions that, upon pressure, changes to green emission and finally to yellow light above 7 GPa. Most importantly, a huge red-shift of the emission band from 497.3 to 568.8 nm is observed as the pressure increases, leading to an ultrahigh-pressure sensitivity of 9.69 nm/GPa, which is the highest sensitivity ever reported. The designed microspheres with polychromatic emissions and high-pressure sensitivity are suitable for visual optical pressure sensing, and the applied strategy provides some important guidelines for the development of new optical manometers, allowing pressure monitoring with unprecedented accuracy.     

GradeAid: a framework for automatic short answers grading in educational contexts—design,implementation and evaluation

Automatic short answer grading (ASAG), a hot field of natural language understanding, is a research area within learning analytics. ASAG solutions are conceived to offload teachers and instructors, especially those in higher education, where classes with hundreds of students are the norm and the task of grading (short)answers to open-ended questionnaires becomes tougher. Their outcomes are precious both for the very grading and for providing students with “ad hoc” feedback. ASAG proposals have also enabled different intelligent tutoring systems. Over the years, a variety of ASAG solutions have been proposed, still there are a series of gaps in the literature that we fill in this paper. The present work proposes GradeAid, a framework for ASAG. It is based on the joint analysis of lexical and semantic features of the students’ answers through state-of-the-art regressors; differently from any other previous work, (i) it copes with non-English datasets, (ii) it has undergone a robust validation and benchmarking phase, and (iii) it has been tested on every dataset publicly available and on a new dataset (now available for researchers). GradeAid obtains performance comparable to the systems presented in the literature (root-mean-squared errors down to 0.25 based on the specific tuple \(\langle \)dataset-question\(\rangle \)). We argue it represents a strong baseline for further developments in the field.

     

Flexmi: a generic and modular textual syntax for domain-specific modelling

Software and Systems Modeling - Domain-specific languages allow engineers and domain experts to express problems and design solutions using domain-focused vocabularies and abstractions, by means of...     

Gestural interaction and reading skills: a case study of people with Down syndrome

People with Down syndrome present cognitive difficulties that affect their reading skills. In this study, we present results about using gestural interaction with the Kinect sensor to improve the reading skills of students with Down syndrome. We found improvements in the visual association, visual comprehension, sequential memory, and visual integration after this stimulation in the experimental group compared to the control group. We also found that the number of errors and delay time in the interaction decreased between sessions in the experimental group.

     

Fatigue delamination,initiation, and growth,under mode I and II of fracture in a carbon‐fiber epoxy composite

In this article, interlaminar crack initiation and propagation under mode I and II dynamic loading of an epoxy matrix reinforced with unidirectional carbon fibers were evaluated. Delamination in mode I was carried out employing the DCB test (Double Cantilever Beam). In mode II, the ENF test (End Notched Flexure) was used. The fracture toughness in mode I was obtained using the methods of the ASTM D5528 Standard, whereas in mode II, the methods were applied in accordance with the ESIS (European Structural Integrity Society) Protocol. Employing this experimental program, the fatigue curves (ΔG,N) and growth rate curves (ΔG, da/dN) in both fracture modes were determined for an asymmetry ratio R = 0.2. The influence of the manufacturing process of the material on its behavior with respect to crack growth onset may be deduced from the experimental results, mainly the presence of resin bags. Moreover, as the crack growth rate decreases for large crack lengths, crack growth may even cease if the critical fracture energy does not increase above the values obtained in the static characterization of the material. POLYM. COMPOS., 2010. © 2009 Society of Plastics Engineers