bluuebunny/crossref_metadata_2025 huggingface dataset:
Heavy metal content and potential ecological risk assessment of sediments from Khnifiss Lagoon National Park (Morocco)
Authors: Tnoumi Ali , Angelone Massimo , Armiento Giovanna , Caprioli Raffaela , Crovato Cinzia , De Cassan Maurizio , Montereali Maria Rita , Nardi Elisa , Parrella Luisa , Proposito Marco , Schirone Antonio , Spaziani Fabio , Zourarah Bendahhou
Published: April 2022

Coastal lagoons are important but sensitive environments, being transitional zones between land and sea. The Khnifiss lagoon is the most important desert wetland in Morocco, but little data have been produced concerning heavy metal geochemistry and enrichments in the sediments. Therefore, 26 surface sediments (15 intertidal and 11 subtidal) and 2 sediment cores were collected in 2016 and analyzed for a selection of heavy metals. The data were processed to assess the degree of contamination and the corresponding potential ecological risk, using several accumulation/enrichment indices, and the singular and multi-metal risk indices. Mean concentrations in the bottom layers of the two cores, dating from a pre-industrial age according to geochronological analysis, were used as the local geochemical background. The resulting values were on the whole lower than those reported for other areas of the northeastern coast of Morocco. Multivariate statistics were also applied to better understand relationships among variables (metals and other geochemical parameters) and to reveal similarities among sample groups. The results showed that, although the lagoon is not yet affected by significant anthropogenic influences, small enrichments can be recognized, especially for Ni and Cd. The cause may be related to the proximity to the main national highway, the vehicles and machinery used in the saltworks located in the area, and the small harbors used principally for fishing. In addition, industrial emissions from the Atlantic coast of Morocco and adjacent countries can be reasonably attributed as additional contributors to the enrichments. In terms of potential ecological risk, Cd shows the greatest impact compared to the other metals investigated.
Improving nitrogen use efficiency in irrigated cotton production
Authors: Scheer Clemens , Rowlings David W. , Antille Diogenes L. , De Antoni Migliorati Massimiliano , Fuchs Kathrin , Grace Peter R.
Published: April 2022

Irrigated cotton in Australia is mainly grown on heavy textured soils which are prone to waterlogging, resulting in significant losses of nitrogen (N) via denitrification and surface run-off. This study investigated fertiliser nitrogen use efficiency (fNUE) over three seasons on five commercial cotton farms using the 15N tracer technique. Fertiliser NUE was consistently low across all fertilised treatments, with on average 47% of the applied fertiliser lost and only 17% of the N taken up by the crop derived from fertiliser. There was no significant effect of different N fertiliser products and rates on cotton lint yield. High lint yields (0.9–3.6 Mg ha−1) could be achieved even without the application of N fertiliser, demonstrating mineralisation of soil organic N, residual fertiliser, or N returned with crop residues, as key source of N in these cropping systems. Using the nitrification inhibitor DMPP and overhead instead of furrow irrigation showed potential to reduce N fertiliser losses. The results demonstrate that under current on-farm management fNUE is low on irrigated cotton farms in Australia and highlight the need to account for soil N stocks and mineralisation rates when assessing optimized fertiliser rates. There is substantial scope to improve fNUE and reduce N losses without any impact on lint yield, by adjusting N fertiliser application rates, in particular in combination with the use of the nitrification inhibitor DMPP. Using overhead instead of furrow irrigation is a promising approach to improve not only water use efficiency, but also fNUE in irrigated cotton systems.
Scale-Invariant Scale-Channel Networks: Deep Networks That Generalise to Previously Unseen Scales
Authors: Jansson Ylva , Lindeberg Tony
Published: April 2022

The ability to handle large scale variations is crucial for many real-world visual tasks. A straightforward approach for handling scale in a deep network is to process an image at several scales simultaneously in a set of scale channels. Scale invariance can then, in principle, be achieved by using weight sharing between the scale channels together with max or average pooling over the outputs from the scale channels. The ability of such scale-channel networks to generalise to scales not present in the training set over significant scale ranges has, however, not previously been explored. In this paper, we present a systematic study of this methodology by implementing different types of scale-channel networks and evaluating their ability to generalise to previously unseen scales. We develop a formalism for analysing the covariance and invariance properties of scale-channel networks, including exploring their relations to scale-space theory, and exploring how different design choices, unique to scaling transformations, affect the overall performance of scale-channel networks. We first show that two previously proposed scale-channel network designs, in one case, generalise no better than a standard CNN to scales not present in the training set, and in the second case, have limited scale generalisation ability. We explain theoretically and demonstrate experimentally why generalisation fails or is limited in these cases. We then propose a new type of foveated scale-channel architecture, where the scale channels process increasingly larger parts of the image with decreasing resolution. This new type of scale-channel network is shown to generalise extremely well, provided sufficient image resolution and the absence of boundary effects. Our proposed FovMax and FovAvg networks perform almost identically over a scale range of 8, also when training on single-scale training data, and do also give improved performance when learning from data sets with large scale variations in the small sample regime.
The effect of zeolite incorporation on the physical properties of silver-reinforced glass ionomer cement
Authors: Lang Spencer , Hao Jessica , Mante Francis , Pavelic Kresimir , Ozer Fusun
Published: April 2022

Zeolite can impart antibacterial properties to dental materials in the long-term when incorporated with inorganic cations. However, due to its porosity, it may jeopardize the mechanical integrity of the dental material. The aim of this project was to determine the effect on physical properties when zeolite is added to commercially available Ag-reinforced Glass Ionomer Cement (GIC). Sample groups were prepared according to the percentage of zeolite-clinoptilolite (0% - control, 0.5%, 1%, 2%, and 4% wt) added to Ag-GIC. Water sorption, solubility, Vickers hardness, and flexural strength were determined. Specifically, 10 × 2 mm circular disks were fabricated for the Vickers hardness, water sorption, and water solubility tests and 25 × 5 × 2 mm bars were created for the flexural strength test. The results from the surface hardness, water sorption, and flexural strength tests suggested that adding 0.5–4% wt of zeolite to Ag-reinforced GIC did not diminish its physical properties. However, the water solubility results showed that higher concentrations (2–4% wt) of zeolite had a statistically significant increase in water solubility compared to the control. Up to 4% wt zeolite can be incorporated into Ag-reinforced GIC without compromising mechanical properties. Incorporation of 0.5–1% wt zeolite to Ag-reinforced GIC will maintain an adequate surface hardness, water sorption, and flexural strength without compromising water solubility. Further research is needed to determine the effects of higher water solubility on clinical efficacy of zeolite modified Ag-GIC.
An empirical evaluation of two natural hand interaction systems in augmented reality
Authors: Serrano Ramiro , Morillo Pedro , Casas Sergio , Cruz-Neira Carolina
Published: April 2022

Human-computer interaction based on hand gesture tracking is not uncommon in Augmented Reality. In fact, the most recent optical Augmented Reality devices include this type of natural interaction. However, due to hardware and system limitations, these devices, more often than not, settle for semi-natural interaction techniques, which may not always be appropriate for some of the tasks needed in Augmented Reality applications. For this reason, we compare two different optical Augmented Reality setups equipped with hand tracking. The first one is based on a Microsoft HoloLens (released in 2016) and the other one is based on a Magic Leap One (released more than two years later). Both devices offer similar solutions for the visualization and registration problems but differ in the hand tracking approach, since the former uses a metaphoric hand-gesture tracking and the latter relies on an isomorphic approach. We raise seven research questions regarding these two setups, which we answer after performing two task-based experiments using virtual elements, of different sizes, that are moved using natural hand interaction. The questions deal with the accuracy and performance achieved with these setups and also with user preference, recommendation and perceived usefulness. For this purpose, we collect both subjective and objective data about the completion of these tasks. Our initial hypothesis was that there would be differences, in favor of the isomorphic and newer setup, in the use of hand interaction. However, the results surprisingly show that there are very small objective differences between these setups, and the isomorphic approach is not significantly better in terms of accuracy and mistakes, although it allows a faster completion of one of the tasks. In addition, no remarkable statistically significant differences can be found between the two setups in the subjective datasets gathered through a specific questionnaire. We also analyze the opinions of the participants in terms of usefulness, preference and recommendation. The results show that, although the Magic Leap-based system gets more support, the differences are not statistically significant.
Analysis of the model-based corrector approach for explicit cosimulation
Authors: Haid Timo , Watzenig Daniel , Stettinger Georg
Published: April 2022

In many industries, the focus of testing is currently shifting away from classical hardware tests to the virtual verification and validation of products. To this end, cosimulation has become a common tool for the simulation and analysis of complex systems that span multiple engineering domains and usually involve multiple, heterogeneous and application-specific simulation environments. In particular, the so-called explicit cosimulation allows a widespread application since it has minimal requirements regarding the capabilities of the tool interfaces. However, explicit cosimulation also poses a numerical challenge, especially when the system includes stiff coupling loops. The model-based corrector approach presented in Haid et al. (The 5th Joint International Conference on Multibody System Dynamics, 2018) provides a method for the efficient cosimulation of such systems. In this article, this model-based corrector approach is extended to additional extrapolation methods. By modeling the cosimulation process through a linear recurrence equation and applying it to the two-mass oscillator test model, the influence of model-based correction on the underlying extrapolation methods in terms of stability, accuracy, and error convergence is analyzed. It is shown that adding model-based correction can significantly improve the overall cosimulation, allowing $>10$
>
10
times larger macrostep sizes or reducing the cosimulation error by a factor of 10 or more in some cases.
Unbound Brain-to-Plasma Partition Coefficient, Kp,uu,brain—a Game Changing Parameter for CNS Drug Discovery and Development
Authors: Loryan Irena , Reichel Andreas , Feng Bo , Bundgaard Christoffer , Shaffer Christopher , Kalvass Cory , Bednarczyk Dallas , Morrison Denise , Lesuisse Dominique , Hoppe Edmund , Terstappen Georg C. , Fischer Holger , Di Li , Colclough Nicola , Summerfield Scott , Buckley Stephen T. , Maurer Tristan S. , Fridén Markus
Published: April 2022

Purpose

More than 15 years have passed since the first description of the unbound brain-to-plasma partition coefficient (Kp,uu,brain) by Prof. Margareta Hammarlund-Udenaes, which was enabled by advancements in experimental methodologies including cerebral microdialysis. Since then, growing knowledge and data continue to support the notion that the unbound (free) concentration of a drug at the site of action, such as the brain, is the driving force for pharmacological responses. Towards this end, Kp,uu,brain is the key parameter to obtain unbound brain concentrations from unbound plasma concentrations.

Methods

To understand the importance and impact of the Kp,uu,brain concept in contemporary drug discovery and development, a survey has been conducted amongst major pharmaceutical companies based in Europe and the USA. Here, we present the results from this survey which consisted of 47 questions addressing: 1) Background information of the companies, 2) Implementation, 3) Application areas, 4) Methodology, 5) Impact and 6) Future perspectives.

Results and conclusions

From the responses, it is clear that the majority of the companies (93%) has established a common understanding across disciplines of the concept and utility of Kp,uu,brain as compared to other parameters related to brain exposure. Adoption of the Kp,uu,brain concept has been mainly driven by individual scientists advocating its application in the various companies rather than by a top-down approach. Remarkably, 79% of all responders describe the portfolio impact of Kp,uu,brain implementation in their companies as ‘game-changing’. Although most companies (74%) consider the current toolbox for Kp,uu,brain assessment and its validation satisfactory for drug discovery and early development, areas of improvement and future research to better understand human brain pharmacokinetics/pharmacodynamics translation have been identified.
Construction and Functional Evaluation of a Three-Dimensional Blood–Brain Barrier Model Equipped With Human Induced Pluripotent Stem Cell-Derived Brain Microvascular Endothelial Cells
Authors: Kurosawa Toshiki , Sako Daiki , Tega Yuma , Debori Yasuyuki , Tomihara Yumi , Aoyama Kazunobu , Kubo Yoshiyuki , Amano Nobuyuki , Deguchi Yoshiharu
Published: April 2022

Purpose

The purpose of this study was to construct and validate an in vitro three-dimensional blood–brain barrier (3DBBB) model system equipped with brain microvascular endothelial cells derived from human induced pluripotent stem cells (hiPS-BMECs).

Methods

The 3D-BBB system was constructed by seeding hiPS-BMECs onto the capillary lane of a MIMETAS OrganoPlate® 3-lane coated with fibronectin/collagen IV. hiPS-BMECs were incubated under continuous switchback flow with an OrganoFlow® for 2 days. The 3D capillary structure and expression of tight-junction proteins and transporters were confirmed by immunocytochemistry. The mRNA expression of transporters in the 3D environment was determined using qRT-PCR, and the permeability of endogenous substances and drugs was evaluated under various conditions.

Results and Discussion

The expression of tight-junction proteins, including claudin-5 and ZO-1, was confirmed by immunohistochemistry. The permeability rate constant of lucifer yellow through hiPS-BMECs was undetectably low, indicating that paracellular transport is highly restricted by tight junctions in the 3D-BBB system. The mRNA expression levels of transporters and receptors in the 3D-BBB system differed from those in the 2D-culture system by 0.2- to 5.8-fold. The 3D-cultured hiPS-BMECs showed asymmetric transport of substrates of BCRP, CAT1 and LAT1 between the luminal (blood) and abluminal (brain) sides. Proton-coupled symport function of MCT1 was also confirmed.

Conclusion

The 3D-BBB system constructed in this study mimics several important characteristics of the human BBB, and is expected to be a useful high-throughput evaluation tool in the development of CNS drugs.
Definition
Authors: Elgin Samuel
Published: April 2022

This paper presents a puzzle about the logic of real definition. I demonstrate that five principles concerning definition—that it is coextensional and irreflexive, that it applies to its cases, that it permits expansion, and that it is itself defined—are logically incompatible. I then explore the advantages and disadvantages of each principle—one of which must be rejected to restore consistency.
Finnish UNESCO school educators’ understanding of global citizenship education: Analysis through typologies, ecosocial understanding, and human rights
Authors: Kasa Tuija , Karilainen Laura , Rajala Antti , Cantell Hannele , Kallioniemi Arto
Published: April 2022

This article sheds light on the unexplored field of UNESCO schools in Finland, and the results clarify the relationships between curricula, international commitments, and the understanding of educators in the educational field. It examines how teachers and principals of UNESCO’s Associated Schools Network (ASPnet) in Finland describe their understanding of the role of global citizenship education (GCE). It draws on the typology proposed by Oxley and Morris in which forms of global education are divided into cosmopolitan types and—more critically—advocacy types and subtypes. The article also draws on concepts connected to GCE in the Finnish curricula (namely, ecosocial understanding and human rights). Findings indicate that educators perceived equality, democracy, and ecological sustainability as part of UNESCO schools and their own work. On the other hand, the need for increasing student-centered approaches was noted, racism was perceived as a difficult topic, and active deconstruction of inequalities was less referenced. When analyzing the results through typologies of global citizenship, the critical, spiritual, and economic aspects of GCE received less attention.
Descriptive multiscale modeling in data-driven neuroscience
Authors: Haueis Philipp
Published: April 2022

Multiscale modeling techniques have attracted increasing attention by philosophers of science, but the resulting discussions have almost exclusively focused on issues surrounding explanation (e.g., reduction and emergence). In this paper, I argue that besides explanation, multiscale techniques can serve important exploratory functions when scientists model systems whose organization at different scales is ill-understood. My account distinguishes explanatory and descriptive multiscale modeling based on which epistemic goal scientists aim to achieve when using multiscale techniques. In explanatory multiscale modeling, scientists use multiscale techniques to select information that is relevant to explain a particular type of behavior of the target system. In descriptive multiscale modeling scientists use multiscale techniques to explore lower-scale features which could be explanatorily relevant to many different types of behavior, and to determine which features of a target system an upper-scale data pattern could refer to. Using multiscale models from data-driven neuroscience as a case study, I argue that descriptive multiscale models have an exploratory function because they are a sources of potential explanations and serve as tools to reassess our conception of the target system.
The transparency of expressivism
Authors: Freitag Wolfgang , Bräuer Felix
Published: April 2022

The paper argues that Gareth Evans’ argument for transparent self-knowledge is based on a conflation of doxastic transparency with ascriptive transparency.Doxastictransparency means that belief about one’s own doxastic state, e.g., the belief that one thinks that it will rain, can be warranted by ordinary empirical observation, e.g., of the weather. In contrast,ascriptivetransparency says that self-ascriptionsof belief, e.g., “I believe it will rain”, can be warranted by such observation. We first show that the thesis of doxastic transparency is ill-motivated and then offer a non-epistemic interpretation of ascriptive transparency by reference to the theory ofexplicit expressive acts: “I think it will rain” requires attendance to the weather because the utterance expresses a belief about the weather, not about ourselves. This will allow us to avoid what is often called “the puzzle of transparent self-knowledge” while remaining faithful to Evans’ linguistic observations.
Artificial intelligence assessment for early detection and prediction of renal impairment using electrocardiography
Authors: Kwon Joon-myoung , Kim Kyung-Hee , Jo Yong-Yeon , Jung Min-Seung , Cho Yong-Hyeon , Shin Jae-Hyun , Lee Yoon-Ji , Ban Jang-Hyeon , Lee Soo Youn , Park Jinsik , Oh Byung-Hee
Published: April 2022

Purpose

Although renal failure is a major healthcare burden globally and the cornerstone for preventing its irreversible progression is an early diagnosis, an adequate and noninvasive tool to screen renal impairment (RI) reliably and economically does not exist. We developed an interpretable deep learning model (DLM) using electrocardiography (ECG) and validated its performance.

Methods

This retrospective cohort study included two hospitals. We included 115,361 patients who had at least one ECG taken with an estimated glomerular filtration rate measurement within 30 min of the index ECG. A DLM was developed using 96,549 ECGs of 55,222 patients. The internal validation included 22,949 ECGs of 22,949 patients. Furthermore, we conducted an external validation with 37,190 ECGs of 37,190 patients from another hospital. The endpoint was to detect a moderate to severe RI (estimated glomerular filtration rate < 45 ml/min/1.73m2).

Results

The area under the receiver operating characteristic curve (AUC) of a DLM using a 12-lead ECG for detecting RI during the internal and external validation was 0.858 (95% confidence interval 0.851–0.866) and 0.906 (0.900–0.912), respectively. In the initial evaluation of 25,536 individuals without RI patients whose DLM was defined as having a higher risk had a significantly higher chance of developing RI than those in the low-risk group (17.2% vs. 2.4%, p < 0.001). The sensitivity map indicated that the DLM focused on the QRS complex and T-wave for detecting RI.

Conclusion

The DLM demonstrated high performance for RI detection and prediction using 12-, 6-, single-lead ECGs.
The Atrial Fibrillation Better Care (ABC) Pathway and Clinical Outcomes in Patients with Atrial Fibrillation: the Prospective Murcia AF Project Phase II Cohort
Authors: Rivera-Caravaca José Miguel , Roldán Vanessa , Martínez-Montesinos Lorena , Vicente Vicente , Lip Gregory Y.H. , Marín Francisco
Published: April 2022

Background

The Atrial fibrillation Better Care (ABC) pathway was proposed for a more holistic or integrated care approach to atrial fibrillation (AF) management. We investigated whether adherence with the ABC pathway reduced the risk of adverse clinical outcomes in real-world AF patients starting vitamin K antagonist (VKAs) therapy.

Methods

Prospective cohort study including AF outpatients starting VKA therapy from July 2016 to June 2018. Patients were considered as adherent if all ABC pathway criteria (A: Avoid stroke; B: Better symptom control; and C: Cardiovascular risk factors/comorbidities management) were fulfilled. The primary endpoints were all-cause mortality, net clinical outcomes (NCOs), major adverse cardiovascular events (MACE), and composite thrombotic/thromboembolic events at 2 years.

Results

We enrolled 1045 patients (51.6% female; median age 77 [70–83] years). Of these, 63.0% (658) were adherent to the ABC pathway and 37% (387) were considered non-adherent. Compared to non-adherent patients, those who were ABC adherent had lower event rates for all-cause mortality (13.76 vs. 6.56; p<0.001), NCOs (19.65 vs. 11.94; p<0.001), and MACE (11.88 vs. 7.75; p=0.006) during the follow-up. Adjusted Cox regression analyses demonstrated that the ABC pathway adherent care reduced the risks of all-cause mortality (aHR 0.57, 95% CI 0.42–0.78), NCOs (aHR 0.72, 95% CI 0.56–0.92), and cardiovascular mortality (aHR 0.54, 95% CI 0.32–0.90). Event-free survivals for all-cause mortality, NCOs (both log-rank p-values <0.001), and MACE (log-rank p-value = 0.004) were also higher in ABC pathway adherent patients.

Conclusions

In this real-world prospective cohort of AF patients starting VKA therapy, adherence to the ABC pathway management at baseline significantly reduced the risk of NCOs, all-cause mortality, and cardiovascular death at 2 years.
Trainee Headache Education and Management Enhancement (THEME) Study
Authors: Todd Candice , Pavalaghanthan Hariesh , Lay Christine , Lagman-Bartolome Ana Marissa
Published: April 2022

We investigated the association between clinical rotation at a specialized headache center and headache knowledge of resident trainees. Using standardized pre- and post-questionnaires, change in self-reported knowledge of headache disorders and management in 31 participants undertaking clinical rotations were evaluated. There was a statistically significant improvement in self-reported measures of headache disorder knowledge post-rotation [mean score (SD), 3.19(0.543), p < 0.001] and significant improvement in overall knowledge measured using case-based questionnaires pre- vs. post-rotation [7.1(1.4) vs. 7.9(1.5), p = 0.003]. Rotation at a specialized headache center improved trainees’ self-reported knowledge and test-based scores, suggesting that such rotation should be included in postgraduate curriculum.
Examining a collaborative community amongst music student teachers in Korea
Authors: Shin Jihae
Published: April 2022

Teacher collaboration has been recognised as one of the most influential factors positively affecting school teaching practice. To add to the literature in this area, I investigated a collaborative community of Korean preservice music teachers. The results showed that the collaborative community was a place where these preservice music teachers were able to share their thoughts about their passion for music teaching and various philosophical issues closely related to the role of music in public education. In addition, the collaborative community played a role in helping preservice music teachers focus on the level of students’ current knowledge and understand the importance of instructional pacing. Finally, music student teachers freely and frequently expressed their worries and frustration about student teaching and gained emotional support from their peers.
Which choices merit deference? A comparison of three behavioural proxies of subjective welfare
Authors: Ferreira João V.
Published: April 2022

Recently several authors have proposed proxies of welfare that equate some (as opposed to all) choices with welfare. In this paper, I first distinguish between two prominent proxies: one based oncontext-independent choicesand the other based onreason-based choices. I then propose an original proxy based on choices that individuals state they would want themselves to repeat at the time of the welfare/policy evaluation (confirmed choices). I articulate three complementary arguments that, I claim, support confirmed choices as a more reliable proxy of welfare than context-independent and reason-based choices. Finally, I discuss the implications of these arguments fornudgesandboosts.
Sulfur atom modification on thymine improves the specificity and sensitivity of DNA polymerization and detection
Authors: Li Yang , Sun Wen , Luo Danyan , Yang Zhaoyi , He Wei , Huang Zhen
Published: April 2022

The incorporation of STTP can significantly reduce the non-specific amplification products in DNA polymerase reaction.
Enhancing DFT-based energy landscape exploration by coupling quantum mechanics and static modes
Authors: Foulon Lionel , Hémeryck Anne , Landa Georges , Brut Marie
Published: April 2022

The Quantum Mechanics and Static Modes (QMSM) coupling allows the screening, scoring and selection of relevant directions that are further used to initiate and study diffusion in atomic systems at the DFT level.
Molecular understanding of the effect of hydrogen on graphene growth by plasma-enhanced chemical vapor deposition
Authors: Wu Shiwen , Huang Dezhao , Yu Haoliang , Tian Siyu , Malik Arif , Luo Tengfei , Xiong Guoping
Published: April 2022

Effect of hydrogen content on graphene growth.
Recent advances and perspectives for solar-driven water splitting using particulate photocatalysts
Authors: Tao Xiaoping , Zhao Yue , Wang Shengyang , Li Can , Li Rengui
Published: April 2022

Recent advances in particulate photocatalytic water splitting are reviewed and the pioneering works in scalable H2evolutionviaphotocatalytic OWS are presented.
Hyphenated structural identification of additives in transmission fluids
Authors: van Zelst F. H. M. , Romanuka J. , Kentgens A. P. M.
Published: April 2022

A novel hyphenated analytical method to unravel complex mixtures, SFC-1H NMR/MS, is introduced. It is applied for the structural analysis of additives in transmission fluids which can be used to prolong the lifetime of lubricants.
Aromatic foldamers as molecular springs in network polymers
Authors: Miller K. Andrew , Dodo Obed J. , Devkota Govinda Prasad , Kirinda Viraj C. , Bradford Kate G. E. , Sparks Jessica L. , Hartley C. Scott , Konkolewicz Dominik
Published: April 2022

Aromatic foldamer based networks are developed, where the foldamer unit acts as a molecular spring. Energy dissipation increases with the number of turns in the foldamer, consistent with mechanical unfolding of the molecular spring.
Extending chain growth beyond C1 → C4 in CO homologation: aluminyl promoted formation of the [C5O5]5− ligand
Authors: Evans Matthew J. , Gardiner Michael G. , Anker Mathew D. , Coles Martyn P.
Published: April 2022

The potassium aluminyl K[Al(NONDipp)] promotes the reductive homologation of CO to afford the [C4O4]4− (2 isomers) and [C5O5]5− ligands.
Nonadditive ion effects on the coil–globule equilibrium of PNIPAM: a computer simulation study
Authors: Zhao Yani , Bharadwaj Swaminath , van der Vegt Nico F. A.
Published: April 2022

Nonadditive ion effects on the coil–globule equilibrium of PNIPAM arise due to the interplay between the depletion of the strongly hydrated sulfate ions and the preferential binding of the iodide ions on the polymer.
Morphological transitions of micelles induced by the block arrangements of copolymer blocks: dissipative particle dynamics simulation
Authors: Zhang Fusheng , Peng Shiyuan , Xu Jianchang , Cai Chengzhi , Zhang Lijuan
Published: April 2022

The microstructure influencing mechanism for morphology transitions of copolymer micelles was deeply clarified. Two conformations determined the morphology transitions of micelles through the cone-column mechanism and the characteristic hydrophobic microstructural transitions.
Effect of side-chain π–π stacking on the thermal conductivity switching in azobenzene polymers: a molecular dynamics simulation study
Authors: Wei Xingfei , Luo Tengfei
Published: April 2022

The light switchable thermal conductivity displayed by some polymers makes them promising for applications like data storage, temperature regulation and light switchable devices.
Impact of metastable defect structures on carrier recombination in solar cells
Authors: Kavanagh Seán R. , Scanlon David O. , Walsh Aron , Freysoldt Christoph
Published: April 2022

Metastable defect structures can activate novel pathways for electron–hole recombination in semiconductors – particularly for inorganic compounds with anharmonic/mixed bonding, multinary composition, low symmetry and/or highly-mobile defects.
‘In-water’, nickel-catalyzed mild preparation of allylic amines employing alcohols: application to ‘all-water’ synthesis of pharmaceuticals
Authors: Vaidya Gargi Nikhil , Choudhary Ramesh Hiralal , Nagpure Mithilesh , Lokhande Shyam Kumar , Rana Pooja , Kumar Dinesh
Published: April 2022

Reported here is a nanomicelle-enabled, ‘in-water’, nickel-catalyzed allylic amination reaction using allylic alcohols under mild conditions (in the absence of additives/bases/activators).
A red luminescent europium metal organic framework (Eu-MOF) integrated with a paper strip using smartphone visual detection for determination of folic acid in pharmaceutical formulations
Authors: Kayani Kawan F. , Omer Khalid M.
Published: April 2022

Integration of smartphone with visual-based paper strip as a low-cost, fast, and reliable probe for semi-quantitative analysis of folic acid.
Correction: Metal-free oxidative synthesis of benzimidazole compounds by dehydrogenative coupling of diamines and alcohols
Authors: Hu Jiaming , Li Mengjia , Wan Jing , Sun Jinnan , Gao Hu , Zhang Feng , Zhang Zhibing
Published: April 2022

Correction for ‘Metal-free oxidative synthesis of benzimidazole compounds by dehydrogenative coupling of diamines and alcohols’ by Jiaming Hu et al., Org. Biomol. Chem., 2022, DOI: 10.1039/d2ob00165a.
Convolutional neural network-reconstructed velocity for kinetic SZ detection
Authors: Tanimura Hideki , Aghanim Nabila , Bonjean Victor , Zaroubi Saleem
Published: April 2022

We report the detection of the kinetic Sunyaev-Zel’dovich (kSZ) effect in galaxy clusters with a 4.9σ significance using the latest 217 GHz Planck map from data release 4. For the detection, we stacked the Planck map at the positions of 30 431 galaxy clusters from the Wen-Han-Liu (WHL) catalog. To align the sign of the kSZ signals, the line-of-sight velocities of galaxy clusters were estimated with a machine-learning approach, in which the relation between the galaxy distribution around a cluster and its line-of-sight velocity was trained through a convolutional neural network. To train our network, we used the simulated galaxies and galaxy clusters in the Magneticum cosmological hydrodynamic simulations. The trained model was applied to the large-scale distribution of the Sloan Digital Sky Survey galaxies to derive the line-of-sight velocities of the WHL galaxy clusters. Assuming a standard β-model for the intracluster medium, we obtained the gas mass fraction in R500 to be fgas, 500 = 0.09 ± 0.02 within the galaxy clusters with the average mass of M500 ∼ 1.0 × 1014 h−1 M⊙.
High-contrast low-dose proton radiography of thin samples at the Tandetron accelerator
Authors: Olsansky Vaclav , Granja Carlos , Oancea Cristina , Krist Pavel , Mackova Anna , Havranek Vladimir , Bila Jiri
Published: April 2022

We investigate the ability of using high-resolution position-sensitive pixel detector and standard non-scanning beams of low-energy protons in air as a flexible tool and simplified technique for density-sensitivity imaging of thin samples. Proton radiography can provide high contrast and low radiation dose delivered to the inspected sample. Density-sensitive contrast response can be provided by a single proton per imaging pixel. For this purpose, we use the silicon semiconductor high-resolution pixel detector Timepix3 to evaluate particle radiography of thin samples with monoenergetic low-energy proton beams from the Tandetron light-ion accelerator. Measurements were performed with various well-defined thin samples. A proton micro beam was used to test and evaluate the technique. Spatial information of the samples is provided by the imaging detector. Density-sensitive contrast is obtained from the measurement of small differences in the deposited energy of transmitted protons across the sample. The transmitted protons are detected with high spatial resolution in the pixel detector. The single particle tracks registered in the detector are analysed by detailed pattern recognition algorithms. Various of these track parameters of spectral response are used for imaging contrast. Resulting proton radiographies for various well-defined thin samples are presented.
Enhanced thin film analysis via High Resolution RBS using the NEC CARBS system
Authors: Pollock Thomas , Alderson Eric , Berk Kevin , McQuown Levon , Kostanovskiy Ilya , Wang Peng , Knyazev Dmitry , Parkin Stuart S. P.
Published: April 2022

Advancements in thin film deposition techniques can now produce films of only a few monolayers in thicknesses, with multiple applications emerging in the nano technology field. This maturing manufacturing technique is driving the need for diagnostics tools able to accurately measure depth profiles. To meet this need, the Compact Automated Rutherford Back-Scattering (CARBS) system is under development at National Electrostatics Corp. (NEC) for nanometer thin film analysis using High-resolution RBS (HRBS) within a 4 x 4meter footprint. We present the recent development of the system and demonstrate a study of HRBS applied to a 30nm CoAl alloy film. We compare the performance of the CARBS system with the conventional NEC HRBS end station and discuss the advantages of HRBS over SIMS method.
Effect of Using Different Data Libraries and Simulation Codes on the Calculation of Spectra and Operational Quantities for the D2O-252Cf Source at PTB
Authors: Al Qaaod Amer A. , Reginatto Marcel , Zimbal Andreas , Zbořil Miroslav
Published: April 2022

The neutron reference field produced by a heavy-water moderated 252Cf source is used at PTB for calibrating neutron-measuring devices. Knowledge of the precise neutron spectrum is very important for the investigation of operational radiation protection quantities. Recently, new fission spectrum data of 252Cf has been proposed based on the latest nuclear data library version. At PTB, earlier calculations for the D2O moderated 252Cf neutron source were carried out more than 20 years ago, thus updated and more detailed calculations are required. In this paper, a detailed simulation model of the PTB moderated 252Cf source assembly has been prepared and investigated using new spectral data and two different Monte Carlo transport codes MCNP6.1 and PHITS3.22, with ENDF/BVIII.0, ENDF/B-VII.1, ENDF/B-V, and ENDL85 evaluated nuclear data libraries. The results show that the evaluated nuclear data libraries influence the calculated operational quantities by (3-5) %. The dosimetric quantities calculated with the PHITS code and the ENDF/B-VII.1 data library agree well with the MCNP6 results.
A Review of Novel Instrumentation for Matrix Independent Ultratrace Analysis of Radionuclides using Collinear Resonance Ionisation Spectroscopy (CRIS)
Authors: Edwards Giles , Perrett Holly , Duggan Matthew , Reilly Jordan , Flanagan Kieran
Published: April 2022

The CRIS setup at CERN-ISOLDE is a high resolution laser spectroscopy experiment that is used to characterise exotic radionuclei with very low production rates. Acquisition of hyperfine spectra enable nuclear spins and precise values of nuclear magnetic dipole and electric quadrupole moments to be determined. The high sensitivity of the CRIS technique combined with the high selectivity make it an ideal candidate for quantitation of analytes in complex matrices. This review article reports on novel instrumentation under development at the University of Manchester, utilising the CRIS technique for targeted matrix independent ultra-trace analysis.
Sportmedizinische Beratung nach akuter Rhabdomyolyse bei erblicher Myopathie – eine herausfordernde Leistungsdiagnostik
Authors: Schnadthorst Philipp Georg , Schulze Christoph , Grunwald Martina
Published: April 2022

Zusammenfassung Physiologische Erhöhungen der Kreatinin-Kinase nach körperlicher Betätigung sind häufig und ein sinnvoller Cut-off-Wert besteht dabei nicht. Die Stufendiagnostik bei einer seltenen Ursache hierfür und nach Auftreten einer Rhabdomyolyse wird in dieser Arbeit dargestellt.

Anamnese Ein 36-jähriger Soldat entwickelte nach starker körperlicher Belastung ein akutes Nierenversagen aufgrund einer Rhabdomyolyse.

Untersuchung und Diagnostik Sportlicher Habitus, CK-Elevation bei hochnormalen Retentionswerten. Nach Stufenbelastung auf dem Fahrradergometer massiver CK-Anstieg. Anschließend Sportkarenz und Einleitung einer Stufendiagnostik.

Therapie und Verlauf Die humangenetische Diagnostik konnte eine erbliche Myopathie des Fettstoffwechsels (VLCAD-Mangel) nachweisen. Eine individualisierte Leistungsdiagnostik ist zur Ermittlung der sicheren Belastungsgrenze herangezogen worden. In der sportlichen Erprobung dieser Leistungsgrenzen konnte keine übermäßige CK-Aktivierung festgestellt werden.

Folgerung Die hier bestehende spät auftretende Variante des VLCAD-Mangels ist durch rezidivierende Rhabdomyolysen gekennzeichnet, welche nach starker körperlicher Belastung, Fastenperioden oder Dehydratation auftreten können. Die körperliche Belastung kann nach Bestimmung der individuellen Toleranz fortgesetzt werden.
Eine unerwartete Komplikation: Kontralateraler Spannungspneumothorax nach transbronchialer Zangenbiopsie
Authors: Gutowski Jan-Philipp , Sachsenweger Jens , May Katharina , Lange Christoph , Heyckendorf Jan
Published: April 2022

Der ipsilaterale Pneumothorax nach transbronchialer Zangenbiopsie ist keine außergewöhnliche Komplikation. In dem hier dargestellten Fall kam es nach zunächst komplikationsloser transbronchialer Zangenbiopsie neben einem ipsilateralen Pneumothorax zu einem kontralateralen Spannungspneumothorax und einem Pneumoperitoneum.
Post-polypectomy surveillance interval and advanced neoplasia detection rates: a multicenter, retrospective cohort study
Authors: Cross Amanda J. , Robbins Emma C. , Pack Kevin , Stenson Iain , Rutter Matthew D. , Veitch Andrew M. , Saunders Brian P. , Duffy Stephen W. , Wooldrage Kate
Published: April 2022

Background Longer post-polypectomy surveillance intervals are associated with increased colorectal neoplasia detection at surveillance in some studies. We investigated this association to inform optimal surveillance intervals.

Methods Patients who underwent colonoscopy and post-polypectomy surveillance at 17 UK hospitals were classified as low/high risk by baseline findings. We compared detection rates of advanced adenomas (≥ 10 mm, tubulovillous/villous, high grade dysplasia), high risk findings (HRFs: ≥ 2 serrated polyps/[adenomas] of which ≥ 1 is ≥ 10 mm or has [high grade] dysplasia; ≥ 5 serrated polyps/adenomas; or ≥ 1 nonpedunculated polyp ≥ 20 mm), or colorectal cancer (CRC) at surveillance colonoscopy by surveillance interval (< 18 months, 2, 3, 4, 5, 6 years). Risk ratios (RRs) were estimated using multivariable regression.

Results Of 11 214 patients, 7216 (64 %) were low risk and 3998 (36 %) were high risk. Among low risk patients, advanced adenoma, HRF, and CRC detection rates at first surveillance were 7.8 %, 3.7 %, and 1.1 %, respectively. Advanced adenoma detection increased with increasing surveillance interval, reaching 9.8 % with a 6-year interval (P trend < 0.001). Among high risk patients, advanced adenoma, HRF, and CRC detection rates at first surveillance were 15.3 %, 10.0 %, and 1.5 %, respectively. Advanced adenoma and CRC detection rates (P trends < 0.001) increased with increasing surveillance interval; RRs (95 % confidence intervals) for CRC were 1.54 (0.68–3.48), 4.44 (1.95–10.08), and 5.80 (2.51–13.40) with 3-, 4-, and 5-year intervals, respectively, versus an interval of < 18 months.

Conclusions Metachronous neoplasia was uncommon among low risk patients, even with long surveillance intervals, supporting recommendations for no surveillance in these patients. For high risk patients, a 3-year surveillance interval would ensure timely CRC detection.
Epitaxial ScxAl1−xN on GaN exhibits attractive high-K dielectric properties
Authors: Casamento Joseph , Lee Hyunjea , Maeda Takuya , Gund Ved , Nomoto Kazuki , van Deurzen Len , Turner Wesley , Fay Patrick , Mu Sai , Van de Walle Chris G. , Lal Amit , Xing Huili (Grace) , Jena Debdeep
Published: April 2022

Epitaxial ScxAl1−xN thin films of ∼100 nm thickness grown on metal polar GaN substrates are found to exhibit significantly enhanced relative dielectric permittivity (εr) values relative to AlN. εr values of ∼17–21 for Sc mole fractions of 17%–25% (x = 0.17–0.25) measured electrically by capacitance–voltage measurements indicate that ScxAl1−xN has the largest relative dielectric permittivity of any existing nitride material. Since epitaxial ScxAl1−xN layers deposited on GaN also exhibit large polarization discontinuity, the heterojunction can exploit the in situ high-K dielectric property to extend transistor operation for power electronics and high-speed microwave applications.
Combining electron spin resonance spectroscopy with scanning tunneling microscopy at high magnetic fields
Authors: Drost Robert , Uhl Maximilian , Kot Piotr , Siebrecht Janis , Schmid Alexander , Merkt Jonas , Wünsch Stefan , Siegel Michael , Kieler Oliver , Kleiner Reinhold , Ast Christian R.
Published: April 2022

The continuous increase in storage densities and the desire for quantum memories and computers push the limits of magnetic characterization techniques. Ultimately, a tool that is capable of coherently manipulating and detecting individual quantum spins is needed. Scanning tunneling microscopy (STM) is the only technique that unites the prerequisites of high spatial and energy resolution, low temperature, and high magnetic fields to achieve this goal. Limitations in the available frequency range for electron spin resonance STM (ESR-STM) mean that many instruments operate in the thermal noise regime. We resolve challenges in signal delivery to extend the operational frequency range of ESR-STM by more than a factor of two and up to 100 GHz, making the Zeeman energy the dominant energy scale at achievable cryogenic temperatures of a few hundred millikelvin. We present a general method for augmenting existing instruments into ESR-STM to investigate spin dynamics in the high-field limit. We demonstrate the performance of the instrument by analyzing inelastic tunneling in a junction driven by a microwave signal and provide proof of principle measurements for ESR-STM.
Nascent structure memory erased in polymer stretching
Authors: Luo Wen , Yu Yihuan , Wang Jiping , Hu Wenbing
Published: April 2022

Stretching of semicrystalline polymer materials is fundamentally important in their mechanical performance and industrial processing. By means of dynamic Monte Carlo simulations, we compared the parallel stretching processes between the initially bulk amorphous and semicrystalline polymers at various temperatures. In the early stage of stretching, semicrystalline polymers perform local and global melting-recrystallization behaviors at low and high temperatures, while the memory effects occur upon global melting-recrystallization at middle temperatures. However, the final crystallinities, crystalline bond orientations, chain-folding probabilities, residual stresses, and crystallite morphologies at high enough strains appear as the same at each temperature, irrelevant to the initially amorphous and semicrystalline polymers, indicating that the common post-growth melting-reorganization processes determine the final products. In addition, both final products harvest the highest crystallinities in the middle temperature region because the postgrowth stage yields the vast nuclei followed with less extent of crystal growth in the low temperature region and few nuclei followed with large extent of crystal growth in the high temperature region. Our observations imply that a large enough strain can effectively remove the thermal history of polymers, similar to the thermal treatment at a high enough temperature; therefore, the fracture strength of semicrystalline polymers depends upon their final structures in stretching, not related to their nascent semicrystalline structures.