Automated computation of materials properties

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis techniques, underlying property trends can be identified, facilitating the formulation of new design rules. Such methods require large sets of consistently generated, programmatically accessible materials data. Computational materials design frameworks using standardized parameter sets are the ideal tools for producing such data. This work reviews the state-of-the-art in computational materials design, with a focus on these automated $\textit{ab-initio}$ frameworks. Features such as structural prototyping and automated error correction that enable rapid generation of large datasets are discussed, and the way in which integrated workflows can simplify the calculation of complex properties, such as thermal conductivity and mechanical stability, is demonstrated. The organization of large datasets composed of $\textit{ab-initio}$ calculations, and the tools that render them programmatically accessible for use in statistical learning applications, are also described. Finally, recent advances in leveraging existing data to predict novel functional materials, such as entropy stabilized ceramics, bulk metallic glasses, thermoelectrics, superalloys, and magnets, are surveyed.Comment: 25 pages, 7 figures, chapter in a boo

Victims of child abuse dropping out of trauma‑focused treatment: A meta‑analysis of risk factors

A substantial number of children who experienced child maltreatment drop out of evidence-based trauma-focused treatments (TF-CBT). Identifying child, family, and treatment-related factors associated with treatment dropout is important to be able to prevent this from happening and to effectively treat children’s trauma-related symptoms. Methods: A quantitative review was performed based on a systematic synthesis of the literature on potential risk factors for dropout of trauma-focused treatment in maltreated children. Results: Eight studies were included, that examined TF-CBT, reporting on 139 effects of potential risk factors for dropout. Each factor was classified into one of ten domains. Small but significant effects were found for the “Demographic and Family” risk domain (r=.121), with factors including being male, child protective services involvement or placement, and minority status, and for the “Youth Alliance” risk domain (r=.207), with factors including low therapist-child support and low youth perception of parental approval. Moderator analyses suggested that family income and parental education may better predict the risk for TF-CBT dropout than other variables in the “Demographic and Family” domain. Conclusions: Our results provide a first overview of risk factors for dropout of trauma-focused treatments (TF-CBT) after child maltreatment, and highlight the role of the therapeutic relationship in this

Tracked to protect - Spatiotemporal dynamics of recreational boating in sensitive marine natural areas

In many coastal areas, high numbers of recreationists may exceed ecological capacities. Careful monitoring of visitor flows is a first prerequisite for coastal area management. We show how AIS ship data can be translated into interpretable information on recreational boats and investigate whether AIS can provide monitoring information when compared to nature conservation policy targets. In the Wadden Sea UNESCO World Heritage Site we used nearly 9 million data points to create spatiotemporal patterns for the 2018 recreation season. We combined this with shipping lanes and bathymetry data and compared the resulting patterns with nature protection regulations. Our results show that most of the traffic is concentrated around tidal channels. We also show that exceeding speed limits is not predominant behaviour, but the effect of speeding on birds and seals might be more severe than the data suggests. We mapped favourite tidal flat moor activities, and observed where this occurs in Marine Protected Areas. We conclude that AIS analysis can provide valuable recreational boating monitoring, relevant to sensitive coastal area management in the entire Dutch Wadden Sea for the full recreational season. Broader integration of AIS with radar data and ecological data can add to the power of using AIS

Переходная зона между шельфом и континентальным склоном северной части Чёрного моря. Ландшафтный подход

На основе данных, полученных с применением обитаемых подводных аппаратов, рассмотрена проблема положения бровки шельфа как важной структурно фациальной границы морского бассейна. Описана ландшафтная фациальная зональность в диапазоне глубин 70–220 м в северной части Черного моря. Выявлено, что смена фаций в переходной зоне между шельфом и материковым склоном от бровки шельфа до глубины около 200 м находится в тесной связи с усилением гипоксии до полной аноксии.На основі даних, отриманих із застосуванням підводних апаратів, розглянуто проблему положення бровки шельфу як важливої структурно фаціальної межі морського басейну. Описано ландшафтну фаціальну зональність в діапазоні глибин 70–20 м у північній частині Чорного моря. Виявлено, що зміна фацій у перехідній зоні між шельфом і материковим схилом від бровки шельфу до глибини близько 200 м тісно пов’язана із збільшенням гіпоксії до повної аноксії.The problem of continental shelf break position as an important structural – facial marine basin boundary discussed on the basis of manned submersibles’ data. The range and setting of Northern Black Sea facial zones in the depths interval 70 220m are described. It’s found that the facial changes are related closely with hypoxia increasing to complete anoxia from the shelf break to the depth of about 200 m

Brain Changes Associated With Long-Term Ketamine Abuse, A Systematic Review

Recently, the abuse of ketamine has soared. Therefore, it is of great importance to study its potential risks. The effects of prolonged ketamine on the brain can be observationally studied in chronic recreational users. We performed a systematic review of studies reporting functional and structural brain changes after repeated ketamine abuse. We searched the following electronic databases: Medline, Embase and PsycINFO We screened 11,438 records and 16 met inclusion criteria, totaling 440 chronic recreational ketamine users (2-9.7 years; mean use 2.4 g/day), 259 drug-free controls and 44 poly-drug controls. Long-term recreational ketamine use was associated with lower gray matter volume and less white matter integrity, lower functional thalamocortical and corticocortical connectivity. The observed differences in both structural and functional neuroanatomy between ketamine users and controls may explain some of its long-term cognitive and psychiatric side effects, such as memory impairment and executive functioning. Given the effect that long-term ketamine exposure may yield, an effort should be made to curb its abuse

Proximity effect and strong coupling superconductivity in nanostructures built with an STM

We present high resolution tunneling spectroscopy data at very low temperatures on superconducting nanostructures of lead built with an STM. By applying magnetic fields, superconductivity is restricted to length scales of the order of the coherence length. We measure the tunneling conductance and analyze the phonon structure and the low energy DOS. We demonstrate the influence of the geometry of the system on the magnetic field dependence of the tunneling density of states, which is gapless in a large range of fields. The behavior of the features in the tunneling conductance associated to phonon modes are explained within current models.Comment: 4 figures, 4 page