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

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

Approach to the Spanish continental Neogene synthesis and paleoclimatic interpretation

Integrated studies on Neogene geology have been scarce in Spain, but attemps to stratigraphic and sedimentological analysis of continental Tertiary basins have increased considerably lately. The large extent of Neogene basins in Spain, the good quality of the outcrops and the abundance of fossil provide an excellent basis for this kind of studies

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

Impact of shifting from laparoscopic to robotic surgery during 600 minimally invasive pancreatic and liver resections

Background: Many centers worldwide are shifting from laparoscopic to robotic minimally invasive hepato-pancreato-biliary resections (MIS-HPB) but large single center series assessing this process are lacking. We hypothesized that the introduction of robot-assisted surgery was safe and feasible in a high-volume center. Methods: Single center, post-hoc assessment of prospectively collected data including all consecutive MIS-HPB resections (January 2010–February 2022). As of December 2018, all MIS pancreatoduodenectomy and liver resections were robot-assisted. All surgeons had participated in dedicated training programs for laparoscopic and robotic MIS-HPB. Primary outcomes were in-hospital/30-day mortality and Clavien-Dindo ≥ 3 complications. Results: Among 1875 pancreatic and liver resections, 600 (32%) were MIS-HPB resections. The overall rate of conversion was 4.3%, Clavien-Dindo ≥ 3 complications 25.7%, and in-hospital/30-day mortality 1.8% (n = 11). When comparing the period before and after the introduction of robotic MIS-HPB (Dec 2018), the overall use of MIS-HPB increased from 25.3 to 43.8% (P &lt; 0.001) and blood loss decreased from 250 ml [IQR 100–500] to 150 ml [IQR 50–300] (P &lt; 0.001). The 291 MIS pancreatic resections included 163 MIS pancreatoduodenectomies (52 laparoscopic, 111 robotic) with 4.3% conversion rate. The implementation of robotic pancreatoduodenectomy was associated with reduced operation time (450 vs 361 min; P &lt; 0.001), reduced blood loss (350 vs 200 ml; P &lt; 0.001), and a decreased rate of delayed gastric emptying (28.8% vs 9.9%; P = 0.009). The 309 MIS liver resections included 198 laparoscopic and 111 robotic procedures with a 3.6% conversion rate. The implementation of robotic liver resection was associated with less overall complications (24.7% vs 10.8%; P = 0.003) and shorter hospital stay (4 vs 3 days; P &lt; 0.001). Conclusion: The introduction of robotic surgery was associated with greater implementation of MIS-HPB in up to nearly half of all pancreatic and liver resections. Although mortality and major morbidity were not affected, robotic surgery was associated with improvements in some selected outcomes. Ultimately, randomized studies and high-quality registries should determine its added value. Graphical Abstract: [Figure not available: see fulltext.].</p

Impact of shifting from laparoscopic to robotic surgery during 600 minimally invasive pancreatic and liver resections

Background: Many centers worldwide are shifting from laparoscopic to robotic minimally invasive hepato-pancreato-biliary resections (MIS-HPB) but large single center series assessing this process are lacking. We hypothesized that the introduction of robot-assisted surgery was safe and feasible in a high-volume center. Methods: Single center, post-hoc assessment of prospectively collected data including all consecutive MIS-HPB resections (January 2010–February 2022). As of December 2018, all MIS pancreatoduodenectomy and liver resections were robot-assisted. All surgeons had participated in dedicated training programs for laparoscopic and robotic MIS-HPB. Primary outcomes were in-hospital/30-day mortality and Clavien-Dindo ≥ 3 complications. Results: Among 1875 pancreatic and liver resections, 600 (32%) were MIS-HPB resections. The overall rate of conversion was 4.3%, Clavien-Dindo ≥ 3 complications 25.7%, and in-hospital/30-day mortality 1.8% (n = 11). When comparing the period before and after the introduction of robotic MIS-HPB (Dec 2018), the overall use of MIS-HPB increased from 25.3 to 43.8% (P &lt; 0.001) and blood loss decreased from 250 ml [IQR 100–500] to 150 ml [IQR 50–300] (P &lt; 0.001). The 291 MIS pancreatic resections included 163 MIS pancreatoduodenectomies (52 laparoscopic, 111 robotic) with 4.3% conversion rate. The implementation of robotic pancreatoduodenectomy was associated with reduced operation time (450 vs 361 min; P &lt; 0.001), reduced blood loss (350 vs 200 ml; P &lt; 0.001), and a decreased rate of delayed gastric emptying (28.8% vs 9.9%; P = 0.009). The 309 MIS liver resections included 198 laparoscopic and 111 robotic procedures with a 3.6% conversion rate. The implementation of robotic liver resection was associated with less overall complications (24.7% vs 10.8%; P = 0.003) and shorter hospital stay (4 vs 3 days; P &lt; 0.001). Conclusion: The introduction of robotic surgery was associated with greater implementation of MIS-HPB in up to nearly half of all pancreatic and liver resections. Although mortality and major morbidity were not affected, robotic surgery was associated with improvements in some selected outcomes. Ultimately, randomized studies and high-quality registries should determine its added value. Graphical Abstract: [Figure not available: see fulltext.].</p

Physical and Pharmacological Restraints in Hospital Care:Protocol for a Systematic Review

Background: Physical and pharmacological restraints, defined as all measures limiting a person in his or her freedom, are extensively used to handle unsafe or problematic behavior in hospital care. There are increasing concerns as to the extent with which these restraints are being used in hospitals, and whether their benefits outweigh their potential harm. There is currently no comprehensive literature overview on the beneficial and/or adverse effects of the use of physical and pharmacological restraints in the hospital setting. Methods: A systematic review of the existing literature will be performed on the beneficial and/or adverse effects of physical and pharmacological restraints in the hospital setting. Relevant databases will be systematically searched. A dedicated search strategy was composed. A visualization of similarities (VOS) analysis was used to further specify the search. Observational studies, and if available, randomized controlled trials reporting on beneficial and/or adverse effects of physical and/or pharmacological restraints in the general hospital setting will be included. Data from included articles will be extracted and analyzed. If the data is suitable for quantitative analysis, meta-analysis will be applied. Discussion: This review will provide data on the beneficial and/or adverse effects of the use of physical and pharmacological restraints in hospital care. With this review we aim to guide health professionals by providing a critique of the available evidence regarding their choice to either apply or withhold from using restraints. A limitation of the current review will be that we will not specifically address ethical aspects of restraint use. Nevertheless, the outcomes of our systematic review can be used in the composition of a multidisciplinary guideline. Furthermore, our systematic review might determine knowledge gaps in the evidence, and recommendations on how to target these gaps with future research. Systematic Review Registration: PROSPERO registration number: CRD42019116186

Phonon-mediated anisotropic superconductivity in the Y and Lu nickel borocarbides

We present scanning tunneling spectroscopy and microscopy measurements at low temperatures in the borocarbide materials RNi2B2C (R=Y, Lu). The characteristic strong coupling structure due to the pairing interaction is unambiguously resolved in the superconducting density of states. It is located at the superconducting gap plus the energy corresponding to a phonon mode identified in previous neutron scattering experiments. These measurements also show that this mode is coupled to the electrons through a highly anisotropic electron-phonon interaction originated by a nesting feature of the Fermi surface. Our experiments, from which we can extract a large electron-phonon coupling parameter lambda (between 0.5 and 0.8), demonstrate that this anisotropic electron-phonon coupling has an essential contribution to the pairing interaction. The tunneling spectra show an anisotropic s-wave superconducting gap function.Comment: 5 pages, 3 figure