bluuebunny/crossref_metadata_2025 huggingface dataset:
Estimating the burden of skin diseases using patient‐reported daily time trade‐off as a measure of disease impact and unmet needs
Authors: Andersen Yuki M. F. , Zachariae Claus , Thomsen Simon Francis , Thyssen Jacob Pontoppidan , Egeberg Alexander
Published: January 2024

Background

Dermatological diseases may cause significantly impaired quality of life, however patient reported outcomes are often disease specific, and not comparable across diseases.

Objectives

To examine daily time trade‐off (dTTO), as a measure of disease burden.

Methods

An epidemiological study based on patient data from Danish Skin Cohort (prospective cohort of Danish dermatology patients) was conducted. Data were linked with routinely collected data from Statistics Denmark. We included adults with either alopecia areata (AA), atopic dermatitis (AD), hidradenitis suppurative (HS), psoriasis, or rosacea. All patients with a diagnostic code listed above were invited to participate. The primary outcome was defined as a dTTO of more than 30 minutes daily.

Results

A total of 680, 1605, 611, 1664, and 1698 adults with AA, AD, HS, psoriasis, and rosacea, respectively, were included. In multiple regression models, patients with AA were most likely to have a dTTO of more than 30 minutes, followed by patients with HS, AD, psoriasis and rosacea. A total of 33.7% (AA), 29.3% (HS), 14.6% (AD), 11.1% (psoriasis), and 9.0% (rosacea) of patients were willing to spend two hours or more per day. The dTTO correlated with disease severity and DLQI across disease groups.

Conclusions

Patients with AA, followed by HS were willing to spend most time on treatment, possibly reflecting unmet needs in these patient groups. Daily TTO correlated with perceived disease severity in all groups and may be a useful measure of dermatological disease burden.
Evolution of patient demographics, baseline clinical characteristics and outcomes in Phase 3 trials of biologics (TNFi, IL12/23i, IL17i, IL23i), PDE4i and TYK2i for psoriasis
Authors: Peeters Sara , De Vlam Kurt , Boonen Hugo , Güvenç Canan , Hillary Tom
Published: January 2024

Background

Psoriasis, a common chronic inflammatory skin disease with major impact on quality of life, is associated with several comorbidities. A better understanding of the pathogenesis of psoriasis has led to the development and approval of new therapeutic strategies such as biologics of different classes (targeting tumour necrosis factor‐α, interleukin (IL) 17 and IL12/23), phosphodiesterase‐4 inhibitors, and janus kinase inhibitors.

Objectives

The objective of this project was to investigate the evolution of baseline patient characteristics, disease characteristics and outcomes in Phase 3 trials. We hypothesized that the uptake of more effective drugs in the management of patients is reflected in the patient profile considered eligible for clinical trials.

Methods

A search in PubMed for Phase 3 trials of biologics, apremilast and deucravacitinib was performed. Forty trials were included and divided into five periods. The first three periods correspond with the chronological development of biologics, Period 4 contains trials of apremilast and Period 5 of deucravacitinib. For each trial, demographics and outcomes were extracted and mean values per period were calculated. Statistical analysis was performed in the biologics group and in the oral therapies group.

Results

Between Periods 1, 2 and 3: the mean percentage of patients with prior phototherapy (p < 0.001) is different, the mean percentage of patients with prior biologic use (p < 0.001) is higher in Periods 2 and 3, and the outcome variable Psoriasis Area Severity Index (PASI) 100 is more present in recent trials (p < 0.001). Between periods 1 and 3, there are more White patients in Period 1 (p = 0.044) and more patients with baseline Physician Global Assessment 3 in Period 3 (p = 0.041). Between Periods 4 and 5, there are more White patients (p = 0.010) in Period 4, outcome variable PASI 100 and Psoriasis Symptoms and Signs Diary is more present in Period 5 (p = 0.025).

Conclusions

The majority of baseline patient characteristics, disease characteristics and outcome variables remain stable throughout the different periods. Changes in clinical practice were reflected by increased prior biologic use and increased use of PASI 100 as an outcome variable.
Monitoring ecological dynamics on complex hydrothermal structures: A novel photogrammetry approach reveals fine‐scale variability of vent assemblages
Authors: Van Audenhaege Loïc , Sarrazin Jozée , Legendre Pierre , Perrois Garance , Cannat Mathilde , Arnaubec Aurélien , Matabos Marjolaine
Published: January 2024

We set out to characterize the fine‐scale processes acting on interannual dynamics of deep‐sea vent fauna by using a novel approach involving a 5‐yr time series of 3D photogrammetry models acquired at the Eiffel Tower sulfide edifice (Lucky Strike vent field, Mid‐Atlantic Ridge). Consistently, with the overall stability of the vent edifice, total mussel cover did not undergo drastic changes, suggesting that they have been at a climax stage for at least 25 yr based on previous data. Successional patterns showed consistency over time, illustrating the dynamic equilibrium of the ecological system. In contrast, microbial mats significantly declined, possibly due to magmatic events. The remaining environmental variability consisted of decimeter‐scale displacement of vent outflows, resulting from their opening or closure or from the progressive accretion of sulfide material. As a result, vent mussels showed submeter variability in the immediate vicinity of vent exits, possibly by repositioning in response to that fine‐scale regime of change. As former studies were not able to quantify processes at submeter scales in complex settings, this pioneering work demonstrates the potential of 3D photogrammetry models for conducting long‐term monitoring in the deep sea. We observed that the ability of mussels to displace may enable them to cope with changing local conditions in a stable system. However, the long‐term stability of mussel assemblages questions their capacity to withstand large‐scale disturbances and may imply a low resilience of these “climax” communities. This suggests that they may be particularly vulnerable to the negative effects of mining activities in hydrothermal ecosystems.
Interface challenges and research progress toward solid polymer electrolytes‐based lithium metal batteries
Authors: Zhang Dechao , Li Shimei , Xiong Qi , Huang Zhaodong , Hong Hu , Yang Shuo , Zhu Jiaxiong , Zhi Chunyi
Published: January 2024

Solid‐state lithium metal batteries (SLMBs) based on solid polymer electrolytes (SPEs) are a promising option for next‐generation energy storage systems owing to their enhanced safety and energy density. However, the unstable interfaces resulting from continuous side reactions between electrodes and SPEs during cycling have hindered the practical application of SLMBs. In this review, we first provide an overview of the development and fundamentals of SPEs. Subsequently, the interface issues, factors influencing interface stability, and strategies to stabilize and enhance the compatibilities of the SPEs/electrodes interface are summarized. Finally, we propose perspectives on improving interface contact and stability through effective strategies for practical high‐energy SLMBs. This review aims to deepen the understanding of interfacial issues between SPEs and electrodes and provide specific solutions to improve the electrochemical performances of SLMBs.
Exploring the motivations of mental health service utilization among family caregivers in Bolgatanga, Upper East Region, Ghana
Authors: Daliri Dennis B. , Aninanya Gifty A. , Laari Timothy T. , Abagye Nancy , Dei‐Asamoa Richard , Afaya Richard A. , Afaya Agani
Published: January 2024

Family caregivers' role in sending their mentally ill relatives to the mental health service (MHS) has been vital in the era of community mental healthcare. They are the determinants of where mentally ill relatives are sent for care. There is currently no evidence about the motivators of MHS use among these major stakeholders in the Bolgatanga municipality. This study, therefore, sought to explore the perceived utilization and the motivating factors for the utilization of MHS in the Bolgatanga municipality. A descriptive qualitative study design was employed to conduct the study in two health facilities (Presbyterian Psychiatric Hospital and the Upper East Regional Hospital). A semi‐structured interview guide was used to conduct in‐depth interviews among 19 purposively sampled participants consisting of 15 family caregivers of mentally ill relatives, two MHS providers, and two MHS administrators. Audio‐recorded interviews were transcribed verbatim and thematically analyzed. Two main themes emerged including perceived utilization of MHS by family caregivers and motivating factors for the utilization of MHS. The study showed that most participants sought MHS for their mentally ill relatives. The study further identified multilevel factors such as individual factors, interpersonal factors, organizational factors, and policy‐level factors that motivated the utilization of MHS in the Bolgatanga municipality. There is a need to embark on activities that will further strengthen the factors that have been identified as motivators to encourage the continuous utilization of MHS in the municipality.
Epigenetic regulation in cancer therapy: From mechanisms to clinical advances
Authors: Tao Lei , Zhou Yue , Luo Yuan , Qiu Jiahao , Xiao Yuzhou , Zou Jiao , Zhang Yu , Liu Xingchen , Yang Xinyu , Gou Kun , Xu Jing , Guan Xinqi , Cen Xiaobo , Zhao Yinglan
Published: January 2024

Epigenetic regulation refers to the alteration of gene expression independent of changes in DNA sequence. It involves chemical modifications such as DNA methylation, histone methylation, and histone acetylation, which are regulated by a coordinated interplay of various regulators to ensure precise spatial and temporal regulation of gene expression. Epigenetic aberrations are commonly observed in cancer and are considered as hallmarks of cancer. In recent years, small molecules targeting specific epigenetic regulators have been developed and are demonstrating promising therapeutic potential in preclinical and clinical trials for cancer treatment. In this review, we summarize the essential regulatory mechanisms and dysfunctions of epigenetic regulators involved in DNA methylation, histone methylation, and histone acetylation during tumor development and progression. Moreover, we discuss the current advances and challenges in cancer epigenetic therapy that target these mechanisms in both hematologic malignancies and solid tumors. Finally, we discuss the potential of combining epigenetic drugs with other therapies, including chemotherapy, radiotherapy, targeted therapy, and immunotherapy, as a promising approach for cancer treatment. Overall, we aim to enhance the understanding of epigenetic regulation in cancer therapy and explore targeted therapeutic strategies based on these mechanisms, to ultimately advance cancer therapy and improve patient prognosis.
Non‐rigid motion‐compensated 3D whole‐heart T2 mapping in a hybrid 3T PET‐MR system
Authors: Schneider Alina , Munoz Camila , Hua Alina , Ellis Sam , Jeljeli Sami , Kunze Karl P. , Neji Radhouene , Reader Andrew J. , Reyes Eliana , Ismail Tevfik F. , Botnar René M. , Prieto Claudia
Published: January 2024

Purpose

Simultaneous PET‐MRI improves inflammatory cardiac disease diagnosis. However, challenges persist in respiratory motion and mis‐registration between free‐breathing 3D PET and 2D breath‐held MR images. We propose a free‐breathing non‐rigid motion‐compensated 3D T2‐mapping sequence enabling whole‐heart myocardial tissue characterization in a hybrid 3T PET‐MR system and provides non‐rigid respiratory motion fields to correct also simultaneously acquired PET data.

Methods

Free‐breathing 3D whole‐heart T2‐mapping was implemented on a hybrid 3T PET‐MRI system. Three datasets were acquired with different T2‐preparation modules (0, 28, 55 ms) using 3‐fold undersampled variable‐density Cartesian trajectory. Respiratory motion was estimated via virtual 3D image navigators, enabling multi‐contrast non‐rigid motion‐corrected MR reconstruction. T2‐maps were computed using dictionary‐matching. Approach was tested in phantom, 8 healthy subjects, 14 MR only and 2 PET‐MR patients with suspected cardiac disease and compared with spin echo reference (phantom) and clinical 2D T2‐mapping (in‐vivo).

Results

Phantom results show a high correlation (R2 = 0.996) between proposed approach and gold standard 2D T2 mapping. In‐vivo 3D T2‐mapping average values in healthy subjects (39.0 ± 1.4 ms) and patients (healthy tissue) (39.1 ± 1.4 ms) agree with conventional 2D T2‐mapping (healthy = 38.6 ± 1.2 ms, patients = 40.3 ± 1.7 ms). Bland–Altman analysis reveals bias of 1.8 ms and 95% limits of agreement (LOA) of −2.4‐6 ms for healthy subjects, and bias of 1.3 ms and 95% LOA of −1.9 to 4.6 ms for patients.

Conclusion

Validated efficient 3D whole‐heart T2‐mapping at hybrid 3T PET‐MRI provides myocardial inflammation characterization and non‐rigid respiratory motion fields for simultaneous PET data correction. Comparable T2 values were achieved with both 3D and 2D methods. Improved image quality was observed in the PET images after MR‐based motion correction.
Physics‐informed neural networks for large deflection analysis of slender piles incorporating non‐differentiable soil‐structure interaction
Authors: Ouyang Weihang , Li Guanhua , Chen Liang , Liu Si‐Wei
Published: January 2024

Physics‐informed neural networks (PINN) is an emerging machine learning technique and has been applied in different areas successfully. To benefit pile analysis from this innovative technique, this paper addresses several problems that arise when extending PINN to the large deflection analysis of slender piles accounting for nonlinear Soil‐Structure Interaction (SSI). The governing equations for the structural behavior of piles, considering geometric nonlinearity, are elaborated at first, based on which a PINN framework is constructed correspondingly with a model training process. A series of normalization factors are introduced to the loss function to enhance model training stability. Additionally, a regression‐based soil resistance estimation is developed to prevent non‐convergence and instability that may occur during the model training when encountering non‐differentiable SSI. Extensive examples are provided to validate the robustness and accuracy of the proposed analysis method for piles under complex geological conditions. Furthermore, several case studies are conducted, revealing the necessity of appropriate loss normalization and the effectiveness of regression‐based estimation for reflecting non‐differentiable functions in the PINN study.
Modelling the evolution of water retention hysteresis loops during soil deformation based on the ink‐bottle effect
Authors: Chen Ke , Zhou Annan , Liang Fayun
Published: January 2024

The ink‐bottle effect, resulting from the heterogeneous pore structure, plays a significant role in the hydraulic hysteresis of water retention behavior. Experimental evidence indicates that volumetric deformation extensively influences the hysteresis characteristics of the soil‐water retention curve (SWRC). This paper presents a physical–based model that aims to simulate the contraction of the hysteresis loop in the SWRC during soil compression by considering the evolution of the ink‐bottle effect. Within the proposed model, it is assumed that the suction increment is consumed in two distinct manners: to overcome the ink‐bottle effect and to alter soil saturation. As soil undergoes compression, the ink‐bottle effect weakens, resulting in a reduced proportion of suction consumed in counteracting this effect. To quantitatively describe the impact of ink‐bottle effect evolution on SWRC hysteresis, a novel concept known as hysteresis potential is introduced, which is defined as the difference in natural logarithmic values of suction between the drying and wetting curves at a given saturation. Finally, the proposed model was validated using five sets of experimental data, affirming its capability to capture the hysteresis loop evolution in SWRC attributed to the weakening of the ink‐bottle effect during soil compression.
Registration of WGC002 spring wheat containing wild grass‐derived Fusarium head blight resistance gene Fhb7The2
Authors: Cai Xiwen , Danilova Tatiana , Charif Ahmed , Wang Fang , Zhang Wei , Zhang Mingyi , Ren Shuangfeng , Zhu Xianwen , Zhong Shaobin , Dykes Linda , Fiedler Jason , Xu Steven , Frels Katherine , Wegulo Stephen , Boehm Jeffrey , Funnell‐Harris Deanna
Published: January 2024

The USDA‐ARS and North Dakota State University Agricultural Experiment Station jointly released the Fusarium head blight (FHB)‐resistant spring wheat (Triticum aestivum L.) germplasm WGC002 (Reg. no. GP‐1089, PI 702949) in May 2023. WGC002 is a wheat‐Thinopyrum elongatum 7B‐7E translocation line, designated 7BS·7BL‐7EL, with the wheat chromosome 7BL terminal region replaced by the homoeologous counterpart of the Th. elongatum chromosome 7EL that contains the novel FHB resistance gene Fhb7The2. WGC002 was developed from the Chinese Spring (CS) wheat‐Th. elongatum disomic substitution line DS 7E(7B) using our genomics‐enabled chromosome engineering pipeline. The pedigree of WGC002 is DS 7E(7B)/2*CS ph1b mutant//DS 7E(7B). WGC002 has consistently exhibited resistance to FHB in inoculations of greenhouse grown plants. WGC002 does not contain the yellow flour pigment gene in the Fhb7The2 haplotype present on the terminal 7EL segment of the 7BS·7BL‐7EL translocation and has not exhibited any obvious linkage drag on the 7EL segment. Therefore, WGC002 is ready for immediate use in wheat breeding. One sequence‐tagged site (STS) and two polymerase chain reaction allelic competitive extension markers were developed specifically for Fhb7The2 and validated in different wheat genotypes. They are highly diagnostic for Fhb7The2 and extremely useful in marker‐assisted introgression of Fhb7The2 in wheat breeding. In summary, WGC002 is a new wild grass‐derived FHB‐resistant spring wheat germplasm with diagnostic DNA markers available to conduct marker‐assisted selection of Fhb7The2, that will enhance and diversify FHB resistance of wheat.
Analysis of the progress of chemical process safety management in China
Authors: Zhou Jiling , Wang Xin
Published: January 2024

Process safety management (PSM) is a proven and effective management approach that has been validated through practical experience. In recent years, China has been actively exploring advanced PSM methods and has implemented several regulations and standards related to chemical PSM. This article begins with a review of chemical PSM development in China and the United States. It then conducts a comparative analysis of the quantity and content of elements in the PSM systems of both countries. Based on the analysis results, suggestions for improving PSM in China are presented.
On distance dependent entropy measures of poly propylene imine and zinc porphyrin dendrimers
Authors: Wei Jiao , Fahad Asfand , Raza Ali , Shabir Priya , Alameri Abdu
Published: January 2024

A key paradigm in contemporary research is the use of graphs to represent physical systems, molecular structures, or particularly metal frameworks. Graphs are increasingly widely used in a variety of fields, including the study of quantum and molecular systems, macromolecules and their interactions, socioeconomic and ecological systems, and technical and infra‐structural systems. Understanding how these systems function, are robust, and are stable begins with structural characterization. The use of entropies and entropy‐like measurements of graphs/structures of molecules/networks is crucial from both a mathematical and physical standpoint. Several entropy measures of graphs have been defined and studied extensively during the last few decades. The current paper is devoted to investigation of distance dependent entropy measures of Poly Propylene Imine (PPI) dendrimers and Zinc Porphyrin dendrimers. The analytical formulae of distance dependent entropy measures have been developed and their patterns have been presented through graphical tools.
Assessment of the relationship between the dopaminergic pathway and severe acute respiratory syndrome coronavirus 2 infection, with related neuropathological features, and potential therapeutic approaches in COVID‐19 infection
Authors: Rasmi Yousef , Shokati Ameneh , Hatamkhani Shima , Farnamian Yeganeh , Naderi Roya , Jalali Ladan
Published: January 2024

Dopamine is a known catecholamine neurotransmitter involved in several physiological processes, including motor control, motivation, reward, cognition, and immune function. Dopamine receptors are widely distributed throughout the nervous system and in immune cells. Several viruses, including human immunodeficiency virus and Japanese encephalitis virus, can use dopaminergic receptors to replicate in the nervous system and are involved in viral neuropathogenesis. In addition, studies suggest that dopaminergic receptors may play a role in the progression and pathogenesis of severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) infection. When SARS‐CoV‐2 binds to angiotensin‐converting enzyme 2 receptors on the surface of neuronal cells, the spike protein of the virus can bind to dopaminergic receptors on neighbouring cells to accelerate its life cycle and exacerbate neurological symptoms. In addition, recent research has shown that dopamine is an important regulator of the immune‐neuroendocrine system. Most immune cells express dopamine receptors and other dopamine‐related proteins, indicating the importance of dopaminergic immune regulation. The increase in dopamine concentration during SARS‐CoV2 infection may reduce immunity (innate and adaptive) that promotes viral spread, which could lead to neuronal damage. In addition, dopaminergic signalling in the nervous system may be affected by SARS‐CoV‐2 infection. COVID ‐19 can cause various neurological symptoms as it interacts with the immune system. One possible treatment strategy for COVID ‐19 patients could be the use of dopamine antagonists. To fully understand how to protect the neurological system and immune cells from the virus, we need to study the pathophysiology of the dopamine system in SARS‐CoV‐2 infection.
Direct Electrochemical Sensing of Lipopolysaccharide by Graphene Nanoplatlets@Cytochrome c Hydrogel Using a Microfluidic Chip
Authors: Kumar Vijayesh , Kumar Deepak , Pathania Preeti K. , Sachdev Abhay , Matai Ishita
Published: January 2024

Contamination by lipopolysaccharide (LPS), an endotoxin which is present in the outer membrane of Gram‐negative bacteria causes adverse toxic effects on human health. Herein, we report a facile graphene nanoplatelets@cytochrome c (GNP@Cyt c) hydrogel based voltammetric electrochemical sensor for LPS. Firstly, the resultant hydrogel sensor facilitated a large electroactive surface coverage for electron transfer, and secondly provided a 3D porous microenvironment for interaction of abundant electrocatalytic sites in Cyt c with LPS. Under optimal incubation conditions, the heme iron of Cyt c in its reduced form (Fe2+) can directly bind to highly anionic carbohydrate groups of LPS, thereby giving rise to specific interaction. Moreover, the binding of Cyt c (Fe2+) with LPS served as a electrocatalytic unit, generating a strong oxidation peak current at 0.019 V. Importantly, no separate redox mediator was required and the electrochemical signal obtained by LPS‐Cyt c (Fe2+) complex sufficed for detection purposes. Cyclic voltammetry (CV) and differential pulse voltammetry (DPV) were employed to investigate the electrochemical aspects of GNP@Cyt c hydrogel modified screen‐printed carbon electrode (SPCE). Further, the GNP@Cyt c hydrogel/SPCE demonstrated LPS dose‐dependent changes in oxidation current which enabled selective quantitative detection. This method exhibited a detection limit as low as 8.4×10−4 ng mL−1 with a wide linear range of 0.01–2.0 ng mL−1. For continuous on‐chip monitoring of LPS, a customized microfluidic electrochemical device approach was established which endorses the practical utility of the developed sensor. Further, the integrated microfluidic electrochemical device showed excellent recovery upon spiking LPS in lemon juice and tap water samples. Overall, the fabricated sensor holds great promise for point‐of‐care screening of trace LPS contamination, especially for food safety.
AIE Characteristics of Closely Packed Benzylidene Dimethylbarbituric Acid Derivatives
Authors: He Yuxuan , Lu Hongwei , Xue Tanlong , Nie Jun , Zhu Xiaoqun
Published: January 2024

Usually, solid‐state fluorescence quenching is thought to be caused by π–π interaction. Hence, the common design strategies for materials with high‐brightness solid‐state luminescent rely on incorporating molecular rotors to weaken the intermolecular π–π packing. In this work, four types of BAs with the performance of solid‐state fluorescence and without molecular rotors have been synthesized. Among them, B‐4 was found to be a typical AIE compound and had a close cofacial packing mode, while it emitted strongly fluorescence in the solid state. The AIE characteristics of B‐4 was attributed to more electron‐donating groups and extended π‐conjugation. However, the other three BAs showed almost no fluorescence emission due to their more closed face‐to‐face packing mode or less electron‐donating groups. These results indicated that tight stacking mode unnecessarily lead to fluorescence quenching. This study suggests there may be fewer constraints to develop new AIE materials, and there might be a large number of tightly packed AIE molecules.
New triazole based oxadiazolo/thiadiazolo–phthalazines as potent antimycobacterial agents: Design, synthesis, molecular modelling and in silico ADMET profiles
Authors: Reddy Anjanareddy Basava , Avuthu Vidya Sagar Reddy , Kishore Pilli VVN , Allaka Tejeswara Rao , Nagarajaiah Honnappa
Published: January 2024

The study of the chemical and biological properties of molecules simultaneously comprising various heterocycles, such as fused 1,3,4–oxadiazolyl–1,2,3–triazoles and 1,2,4–triazolyl–1,3,4–thiadiazole have been conducted as part of our ongoing research in the field of medicinal and organic chemistry. In this study, we performed ligand–based pharmacophore modelling as a promising design strategy of substituted phthalazinone derivatives (5 and 7). These were synthesized from key intermediate mercapto‐containing oxadiazo‐phthalazinone derivative 2. The synthesized compounds were characterized by IR, 1H and 13C NMR, elemental analysis and mass spectrometric techniques. In preliminary antibacterial studies, analogues 5 d, 5 f, 7 a and 7 d were found to be most effective against S. epidermidis, whereas 5 d displayed excellent activity against P. aeruginosa microorganism. Later, explored the probable key active site and inhibitors of Cytochrome P450 CYP121A1 interactions from M. tuberculosis H37Rv based antitubercular drug candidate with 5O4K protein and ligand 7 b possesses highest hydrophobic amino acid residues. The physicochemical and medicinal properties were also evaluated using SwissADME and ADMETlab2.0 web to function as effective oral bioavailability medications.
Distortion Rules: Diene Ring Size Effects in Diels‐Alder Reactions with Triazolinediones
Authors: Hernández‐Mancera Jennifer Paola , Rojas‐Valencia Natalia , Núñez‐Zarur Francisco
Published: January 2024

Triazolinediones (TADs) are highly reactive electrophiles used in several processes within the field of organic chemistry, especially in Diels‐Alder cycloadditions. The reactions of TADs with cyclic dienes have been observed to depend on the diene structure and size. To investigate the role of diene structure in the reactivity of TADs, computational chemistry based on DFT and Activation Strain Model were employed to quantitatively assess the impact of distortion and interaction energies on the observed reactivity. Calculations suggest that the reactions are endo selective based on lower energy barriers compared to the exo pathway. Additionally, the trends in reactivity agree with experimental observations: cyclopentadiene is the more reactive diene, followed by cyclohexadiene and cycloheptadiene. The ASM analysis reveals that this trend is a consequence of the degree of distortion the reactants along the reaction coordinate. These distortion energies also allowed to explain why the endo selective route is preferred over the exo one.
Gas Sensing Properties of PLD Grown 2D SnS Film: Effect of Film Thickness, Metal Nanoparticle Decoration, and In Situ KPFM Investigation
Authors: Bisht Prashant , Belle Branson D , Aggarwal Pallavi , Ghosh Abhishek , Xing Wen , Kaur Narinder , Singh J. P. , Mehta B. R.
Published: January 2024

This study employs novel growth methodologies and surface sensitization with metal nanoparticles to enhance and manipulate gas sensing behavior of two‐dimensional (2D)SnS film. Growth of SnS films is optimized by varying substrate temperature and laser pulses during pulsed laser deposition (PLD). Thereafter, palladium (Pd), gold (Au), and silver (Ag) nanoparticles are decorated on as‐grown film using gas‐phase synthesis techniques. X‐ray diffraction (XRD), Raman spectroscopy, and Field‐emission scanning electron microscopy (FESEM) elucidate the growth evolution of SnS and the effect of nanoparticle decoration. X‐ray photoelectron spectroscopy (XPS) analyses the chemical state and composition. Pristine SnS, Ag, and Au decorated SnS films are sensitive and selective toward NO2 at room temperature (RT). Ag nanoparticle increases the response of pristine SnS from 48 to 138% toward 2 ppm NO2, which indicates electronic and chemical sensitization effect of Ag. Pd decoration on SnS tunes its selectivity toward H2 gas with a response of 55% toward 70 ppm H2 and limit of detection (LOD) < 1 ppm. In situ Kelvin probe force microscopy (KPFM) maps the work function changes, revealing catalytic effect of Ag toward NO2 in Ag‐decorated SnS and direct charge transfer between Pd and SnS during H2 exposure in Pd‐decorated SnS.
Optimizing the Activation Energy of Reactive Intermediates on Single‐Atom Electrocatalysts: Challenges and Opportunities
Authors: Shi Lei , Zhang Qihan , Yang Shucheng , Ren Peidong , Wu Yingjie , Liu Song
Published: January 2024

Single‐atom catalysts (SACs) have made great progress in recent years as potential catalysts for energy conversion and storage due to their unique properties, including maximum metal atoms utilization, high‐quality activity, unique defined active sites, and sustained stability. Such advantages of single‐atom catalysts significantly broaden their applications in various energy‐conversion reactions. Given the extensive utilization of single‐atom catalysts, methods and specific examples for improving the performance of single‐atom catalysts in different reaction systems based on the Sabatier principle are highlighted and reactant binding energy volcano relationship curves are derived in non‐homogeneous catalytic systems. The challenges and opportunities for single‐atom catalysts in different reaction systems to improve their performance are also focused upon, including metal selection, coordination environments, and interaction with carriers. Finally, it is expected that this work may provide guidance for the design of high‐performance single‐atom catalysts in different reaction systems and thereby accelerate the rapid development of the targeted reaction.
Unraveling the Nanoscale Segregation Mechanism in N‐Doped Niobium for Enhanced SRF Performance
Authors: Chen Zhaoxi , Zong Yue , Chai Yue , E Mengzheng , He Yulu , Shi Shucheng , Cai Jun , Zhang Qing , Li Jun , Chen Jinfang , Liu Xuerong , Wang Zhu‐Jun , Wang Dong , Liu Zhi
Published: January 2024

The nitrogen doping (N‐doping) treatment for niobium superconducting radio‐frequency (SRF) cavities is one of the key enabling technologies that support the development of more efficient future large accelerators. However, the N‐doping results have diverged due to a complex chemical profile under the nitrogen‐doped surface. Particularly, under industrial‐scale production conditions, it is difficult to understand the underlying mechanism thus hindering performance improvement. Herein, a combination of spatially resolved and surface‐sensitive approaches is employed to establish the detailed near‐surface phase composition of thermally processed niobium. The results show that intermediate phase segregations, particularly the nanometric carbon‐rich phase, can impede the nitridation process and limit the interactions between nitrogen and the niobium sub‐surface. In comparison, the removal of the carbon‐rich layer at the Nb surface leads to enhanced nitrogen binding at the Nb surface. Combining the RF test results, it is shown that the complex uniformity and grain boundary penetrations of impurity elements have a direct correlation with the mid‐field quench behavior in the N‐doped Nb cavities. Therefore, proper control of the nanometric intermediate phase formation in discrete thermal steps is critical in improving the ultimate performance and production yield of the Nb cavities.
Model‐driven engineering for simulation models interoperability: A case study in space industry
Authors: Eramo Romina , Nolletti Martina , Pomante Luigi , Pasquale Laura , Pascucci Dario
Published: January 2024

Modeling and simulation represent an essential part of overall systems engineering. Complex engineering systems are composed of many heterogeneous components often modeled and simulated employing different languages and environments, and often by different organizations; thus, demands for interoperability are getting increased. Model‐driven engineering (MDE) has been demonstrated to be an advancement in software engineering: existing software in several domains today benefits from abstraction and automation during the system development process. Although these techniques are now highly advanced, many industries may require considerable effort before fully benefiting from them. This article reports on a case study carried out for 12 months within a company in the space industry domain. The goal of this empirical study is to investigate the adoption of MDE in supporting simulation models interoperability. The article identifies factors considered important for MDE adoption as well as obstacles that can be encountered in a real case. Researchers and practitioners may benefit from our findings typically when reusing models across different simulation environments, exchanging simulation models between different stakeholders, and seeking to improve simulation modeling practices.
Effects of Calcium Addition on Nonmetallic Inclusions in High‐Al Steel
Authors: Zheng Zhihao , Zhu Hangyu , Zhao Jixuan , Wang Lanqing , Guo Shuai
Published: January 2024

To investigate the formation and evolution mechanism of inclusions in high‐Al steel, four lab‐scaled experiments are carried out with different calcium (Ca) contents. The Al2O3 inclusions are modified to (CaO–Al2O3)–CaS after Ca addition. With the Ca content increased, the types of CAx‐CaS inclusions are changed from CaS‐attached inclusions to CAx‐wrapped inclusions. When the total calcium content (T.Ca) reached 29 ppm, the CAx–CaS inclusions are primarily distributed within the 50% liquidus in CaO–Al2O3–CaS ternary diagram. Some Al2O3 inclusions are not completely modified with 7 ppm Ca addition. CaS and CaO–CaS inclusions are observed with a higher Ca addition. The modification of Al2O3 by CaS and [Ca] occurs in CaS‐attached inclusions with a lower Ca addition. To clarify the formation of CaS, a new modification index for high‐Al steel is given based on the T.Ca/T.O index.
Going above and beyond for happy workplaces
Authors: Dahm Emma , Mills Georgina
Published: January 2024

At the end of 2023, BVA unveiled the winners of its first wellbeing awards. Here, Emma Dahm and Georgina Mills find out more about why they won.
Joseph Robert Bainbridge
Authors: Butt John
Published: January 2024

A practitioner with wide interests across the veterinary profession, he cherished his involvement with BEVA.
One‐dimensional Polymers derived from a Sterically Demanding 1,3‐Diphosphete Complex
Authors: Parzefall Maria , Peresypkina Eugenia , Rummel Eva‐Maria , Moussa Mehdi Elsayed , Scheer Manfred
Published: January 2024

The 1,3‐disphosphete complex [CpBnCo(η4‐P2C2tBu2)] (1) is prepared from the reaction of the sterically demanding [CpBnCo]n (CpBn=C5(CH2C6H5)5) with tert‐butyl phosphaalkyne (tBu−C≡P). The reaction of 1 with copper halides CuX (X=Cl, Br, I) leads to the formation of one‐dimensional coordination polymers of the general formula [{(CpBnCo)(μ3,η4 : 1 : 1‐(PCtBu)2)}{Cu(μ‐X)}2(MeCN)]n (X=Cl (2), Br (3), I (4)). All compounds are studied in solution by multinuclear NMR spectroscopy and mass spectrometry and in the solid state, by single crystal X‐ray diffraction and 31P{1H} MAS NMR.
Managing Southern African Rangeland Systems in the Face of Drought: A Synthesis of Observation, Experimentation and Modeling for Policy and Decision Support
Authors: Scheiter Simon , Pfeiffer Mirjam , Behn Kai , Ayisi Kingsley , Siebert Frances , Linstädter Anja
Published: January 2024

Savanna rangelands cover large areas of southern Africa. They provide ecosystem functions and services that are essential for the livelihoods of people. However, intense land use and climate change, particularly drought, threaten biodiversity and ecosystem functions of savanna rangelands. Understanding how these factors interact is essential to inform policymakers and to develop sustainable land-use strategies. We applied three different approaches to understand the impacts of drought and grazing on rangeland vegetation: observations, experimentation and modeling. Here, we summarize and compare the main results from these approaches. Specifically, we demonstrate that all approaches consistently show declines in biomass and productivity in response to drought periods, as well as changes in community composition toward annual grasses and forbs. Vegetation recovered after drought periods, indicating vegetation resilience. However, model extrapolation until 2030 showed that vegetation attributes such as biomass and community composition did not recover to values simulated under no-drought conditions during a ten-year period following the drought. We provide policy-relevant recommendations for rangeland management derived from the three approaches. Most importantly, vegetation has a high potential to regenerate and recover during resting periods after disturbance.
Unique Southern African Terrestrial and Oceanic Biomes and Their Relation to Steep Environmental Gradients
Authors: Sell Anne F. , von Maltitz Graham P. , Auel Holger , Biastoch Arne , Bode-Dalby Maya , Brandt Peter , Duncan Sabrina E. , Ekau Werner , Fock Heino O. , Hagen Wilhelm , Huggett Jenny A. , Koppelmann Rolf , Körner Mareike , Lahajnar Niko , Martin Bettina , Midgley Guy F. , Rixen Tim , van der Lingen Carl D. , Verheye Hans M. , Wilhelm Margit R.
Published: January 2024

The southern African subcontinent and its surrounding oceans accommodate globally unique ecoregions, characterized by exceptional biodiversity and endemism. This diversity is shaped by extended and steep physical gradients or environmental discontinuities found in both ocean and terrestrial biomes. The region’s biodiversity has historically been the basis of life for indigenous cultures and continues to support countless economic activities, many of them unsustainable, ranging from natural resource exploitation, an extensive fisheries industry and various forms of land use to nature-based tourism.

Being at the continent’s southern tip, terrestrial species have limited opportunities for adaptive range shifts under climate change, while warming is occurring at an unprecedented rate. Marine climate change effects are complex, as warming may strengthen thermal stratification, while shifts in regional wind regimes influence ocean currents and the intensity of nutrient-enriching upwelling.

The flora and fauna of marine and terrestrial southern African biomes are of vital importance for global biodiversity conservation and carbon sequestration. They thus deserve special attention in further research on the impacts of anthropogenic pressures including climate change. Excellent preconditions exist in the form of long-term data sets of high quality to support scientific advice for future sustainable management of these vulnerable biomes.
Management Options for Macadamia Orchards with Special Focus on Water Management and Ecosystem Services
Authors: Weier Sina M. , Bringhenti Thomas , Anders Mina , Abdulai Issaka , Foord Stefan , Grass Ingo , Lam Quang D. , Linden Valerie M. G. , Rötter Reimund P. , Westphal Catrin , Taylor Peter J.
Published: January 2024

South Africa is the World’s largest producers of macadamia nuts, with about 51,000 ha of land covered by macadamia. This leads to major farming challenges, as the expansion of orchards is associated with the loss of habitat and biodiversity, the excessive use of and resistance to insecticides, and an increased pressure on water resources. More frequent and severe droughts and heat waves are projected to worsen the situation and have already negatively affected harvests. Here we review current literature and recent work conducted in the subtropical fruit growing area of Levubu, South Africa, which include catchment-scale assessments of ground water, landscape-scale studies on pest control and pollination services, through to evaluations of tree-level water use. Several biological control options are being developed to replace pesticides. Results suggest that bats and birds provide large and financially measurable pest control services, and interventions should therefore focus on maintaining functional landscapes that would be resilient in the face of global climate change. This would include a landscape matrix that includes natural vegetation and minimize water consumption by optimizing irrigation schedules.
Potential of Improved Technologies to Enhance Land Management Practices of Small-Scale Farmers in Limpopo Province, South Africa
Authors: Feil Jan-Henning , Rötter Reimund P. , Bakhsh Sara Yazdan , Nelson William C. D. , Dalheimer Bernhard , Lam Quang Dung , Ferreira Nicole Costa Resende , Odhiambo Jude , Bracho-Mujica Gennady , Abdulai Issaka , Hoffmann Munir , Bruemmer Bernhard , Ayisi Kingsley Kwabena
Published: January 2024

In this chapter, we explore how, in the face of increasing climatic risks and resource limitations, improved agro-technologies can support sustainable intensification (SI) in small-scale farming systems in Limpopo province, South Africa. Limpopo exhibits high agro-ecological diversity and, at the same time, is one of the regions with the highest degree of poverty and food insecurity in South Africa. In this setting, we analyze the effects of different technology changes on both food security dimensions (i.e., supply, stability, and access) and quality of ecosystem service provision. This is conducted by applying a mixed-method approach combining small-scale farmer survey data, on-farm agronomic sampling, crop growth simulations, and socioeconomic modeling. Results for a few simple technology changes show that both food security and ecosystem service provision can be considerably improved when combining specific technologies in a proper way. Furthermore, such new “technology packages” tailored to local conditions are economically beneficial at farm level as compared to the status quo. One example is the combination of judicious fertilizer application with deficit or full irrigation in small-scale maize-based farming systems. Provided comparable conditions, the results could be also beneficial for decision-makers in other southern African countries.
A New Era of Earth Observation for the Environment: Spatio-Temporal Monitoring Capabilities for Land Degradation
Authors: Schmullius Christiane , Gessner Ursula , Otte Insa , Urban Marcel , Chirima George , Cho Moses , Heckel Kai , Hill Steven , Hirner Andreas , Kluter Pawel , Mashiyi Nosiseko , Mutanga Onisimo , Pathe Carsten , Ramoelo Abel , Skowno Andrew , Slingsby Jasper , Baade Jussi
Published: January 2024

Land degradation can be defined as a persistent reduction or loss of the biological and economic productivity resulting from climatic variations and human activities. To quantify relevant surface changes with Earth observation sensors requires a rigorous definition of the observables and an understanding of their seasonal and inter-annual temporal dynamics as well as of the respective spatial characteristics. This chapter starts with brief overviews of suitable remote sensing sources and a short history of degradation mapping. Focus is on arising possibilities with the new European Sentinel satellite fleet, which ensures unprecedented spatial, spectral, and temporal monitoring capabilities. Synergistic retrieval of innovative degradation indices is illustrated with mapping examples from the SPACES II (Science Partnerships for the Adaptation/Adjustment to Complex Earth System Processes) SALDi (South Africa Land Degradation Monitor) and EMSAfrica projects plus South African contributions. Big data approaches require adapted exploration techniques and infrastructures—both aspects conclude this chapter.
Comparison of Different Normalisers for Identifying Metal Enrichment of Sediment: A Case Study from Richards Bay Harbour, South Africa
Authors: Mehlhorn Paul , Newman Brent , Haberzettl Torsten
Published: January 2024

South Africa’s ecosystems are challenged in various ways by anthropogenic effects, such as land-use change, leading to soil erosion in concert with industrial or agricultural pollution, leading to an increase in pollutants in final depositional systems. Here we focus on metals in the marine environment of Richards Bay Harbour. The use for Al, Fe, Rb, Ti and the silt fraction of the sediment as normalisers of Cr, Cu, Co and Pb concentrations in sediment is compared to determine if they provide the same understanding on the enrichment. Baseline metal concentration models were defined and Enrichment Factors calculated to quantify the magnitude of enrichment.

Exceedingly high Cr and Cu concentrations in defined parts of the harbour lead to similar trends rather than a similar effectiveness of the normalisers. Probable biogeochemical processes hinder the effectiveness of Fe and geological background or hydrodynamic properties hinder the effectiveness of Ti as normaliser. Differences in the spatial extent of sediment identified as enriched and the area where metal concentrations exceed guidelines detracts from fully appreciating the extent of metal contamination of sediment using guidelines, with management implications. Furthermore, in the case of Cu, the guidelines for this metal might be underproductive.