bluuebunny/crossref_metadata_2025 huggingface dataset:
SARS-CoV-2 variants and mutational patterns: relationship with risk of ventilator-associated pneumonia in critically ill COVID-19 patients in the era of dexamethasone
Authors: Razazi Keyvan , Martins Bexiga Anissa , Arrestier Romain , Peiffer Bastien , Voiriot Guillaume , Luyt Charles-Edouard , Urbina Tomas , Mayaux Julien , Pham Tài , Roux Damien , Bellaiche Raphael , AIt Hamou Zakaria , Gaudry Stéphane , Azoulay Elie , Mekontso Dessap Armand , Rodriguez Christophe , Pawlotsky Jean-Michel , Fourati Slim , de Prost Nicolas
Published: April 2023

We aimed to explore the relationships between specific viral mutations/mutational patterns and ventilator-associated pneumonia (VAP) occurrence in COVID-19 patients admitted in intensive care units between October 1, 2020, and May 30, 2021. Full-length SARS-CoV-2 genomes were sequenced by means of next-generation sequencing. In this prospective multicentre cohort study, 259 patients were included. 222 patients (47%) had been infected with pre-existing ancestral variants, 116 (45%) with variant α, and 21 (8%) with other variants. 153 patients (59%) developed at least one VAP. There was no significant relationship between VAP occurrence and a specific SARS CoV-2 lineage/sublineage or mutational pattern.
Standardized Centella asiatica (ECa 233) extract decreased pain hypersensitivity development in a male mouse model of chronic inflammatory temporomandibular disorder
Authors: Rotpenpian Nattapon , Wanasuntronwong Aree , Tapechum Sompol , Vattarakorn Anchalee , Care Chit , Chindasri Wongsathit , Tilokskulchai Kanokwan , Tantisira Mayuree H. , Pakaprot Narawut
Published: April 2023

Chronic inflammatory temporomandibular disorder (TMD) pain has a high prevalence, and available nonspecific treatments have adverse side effects. ECa 233, a standardizedCentella asiaticaextract, is highly anti-inflammatory and safe. We investigated its therapeutic effects by injecting complete Freund’s adjuvant (CFA) into right temporomandibular joint of mice and administering either ibuprofen or ECa 233 (30, 100, and 300 mg/kg) for 28 days. Inflammatory and nociceptive markers, bone density, and pain hypersensitivity were examined. CFA decreased ipsilateral bone density, suggesting inflammation localization, which ipsilaterally caused immediate calcitonin gene-related peptide elevation in the trigeminal ganglia (TG) and trigeminal subnucleus caudalis (TNC), followed by late increase of NaV1.7 in TG and of p-CREB and activation of microglia in TNC. Contralaterally, only p-CREB and activated microglia in TNC showed delayed increase. Pain hypersensitivity, which developed early ipsilaterally, but late contralaterally, was reduced by ibuprofen and ECa 233 (30 or 100 mg/kg). However, ibuprofen and only 100-mg/kg ECa 233 effectively mitigated marker elevation. This suggests 30-mg/kg ECa 233 was antinociceptive, whereas 100-mg/kg ECa 233 was both anti-inflammatory and antinociceptive. ECa 233 may be alternatively and safely used for treating chronic inflammatory TMD pain, showing an inverted U-shaped dose–response relationship with maximal effect at 100 mg/kg.
Novel device for dividing core needle biopsy specimens to provide paired mirror image-like tissues for genetic and pathological tests
Authors: Nakamura Yuichi , Tsuji Keisuke , Shiraishi Takumi , Sako Satoshi , Ogura Ryota , Taga Hideto , Inoue Yuta , Ohashi Munehiro , Ueda Saya , Yamada Takeshi , Ueda Takashi , Fujihara Atsuko , Hongo Fumiya , Ukimura Osamu
Published: April 2023

In a world that seeks precision medicine, genetic testing is gaining importance in clinical decision making. We previously reported the utility of a novel tool for longitudinally dividing core needle biopsy (CNB) tissues into two filamentous tissues that can provide paired mirror image-like tissues (mirror-tissues) that spatially match each other. In this study, we investigated its application in gene panel testing in patients who underwent prostate CNB. Four hundred and forty-three biopsy cores were obtained from 40 patients. Of them, 361 biopsy cores (81.5%) were judged by a physician to be appropriate for dividing into two pieces using the new device, of which a histopathological diagnosis was successfully reached in 358 biopsy cores (99.2%). Among them, the quality and quantity of nucleic acid in 16 appropriately divided cores were assessed and found to be sufficient for gene panel testing, and histopathological diagnosis was successfully obtained from the remaining divided cores. The novel device for longitudinally-dividing CNB tissue provided mirror image-like paired-tissues for gene panel and pathology testing. The device might be a promising tool for obtaining genetic and molecular biological information, in addition to histopathological diagnosis, helping to advance personalized medicine.
Gut microbiota induces hepatic steatosis by modulating the T cells balance in high fructose diet mice
Authors: Zhou Xiaoqiong , Zhang Xianjuan , Niu Delei , Zhang Shuyun , Wang Hui , Zhang Xueming , Nan Fulong , Jiang Shasha , Wang Bin
Published: April 2023

Metabolic diseases are often associated with high fructose (HF) consumption. HF has also been found to alter the gut microbiota, which then favors the development of nonalcoholic fatty liver disease. However, the mechanisms underlying of the gut microbiota on this metabolic disturbance are yet to be determined. Thus, in this study, we further explored the effect the gut microbiota concerning the T cells balance in an HF diet mouse model. We fed mice 60% fructose-enriched diet for 12 weeks. At 4 weeks, HF diet did not affect the liver, but it caused injury to the intestine and adipose tissues. After 12 weeks, the lipid droplet aggregation was markedly increased in the liver of HF-fed mice. Further analysis of the gut microbial composition showed that HF decreased theBacteroidetes/Firmicutesratio and increased the levels ofBlautia,Lachnoclostridium, andOscillibacter. In addition, HF can increase the expression of pro-inflammatory cytokines (TNF-α, IL-6, and IL-1β) in the serum. T helper type 1 cells were significantly increased, and regulatory T(Treg) cells were markedly decreased in the mesenteric lymph nodes of the HF-fed mice. Furthermore, fecal microbiota transplantation alleviates systemic metabolic disorder by maintaining liver and intestinal immune homeostasis. Overall, our data indicated that intestinal structure injury and intestinal inflammation might be early, and liver inflammation and hepatic steatosis may be a subsequent effect following HF diets. Gut microbiota disorders impairing the intestinal barrier function and triggering immune homeostasis imbalance may be an importantly responsible for long-term HF diets induced hepatic steatosis.
Composites containing resins and carbon nano-onions as efficient porous carbon materials for supercapacitors
Authors: Siemiaszko Gabriela , Breczko Joanna , Hryniewicka Agnieszka , Ilnicka Anna , Markiewicz Karolina H. , Terzyk Artur P. , Plonska-Brzezinska Marta E.
Published: April 2023

Herein, we report the functionalization of carbon nano-onions (CNOs) with the hydroxyaryl group and subsequent modifications with resins: resorcinol–formaldehyde using porogenic Pluronic F-127, resorcinol–formaldehyde-melamine, benzoxazine made of bisphenol A and triethylenetetramine, and calix[4]resorcinarene-derived using F-127. Following the direct carbonization, extensive physicochemical analysis was carried out, including Fourier transform infrared, Raman and X-ray photoelectron spectroscopy, scanning and transmission electron microscopy, and adsorption–desorption of N2. The addition of CNO to the materials significantly increases the total pore volume (up to 0.932 cm3 g−1 for carbonized resorcinol–formaldehyde resin and CNO (RF-CNO-C) and 1.242 cm3 g−1 for carbonized resorcinol–formaldehyde-melamine resin and CNO (RFM-CNO-C)), with mesopores dominating. However, the synthesized materials have poorly ordered domains with some structural disturbance; the RFM-CNO-C composite shows a more ordered structure with amorphous and semi-crystalline regions. Subsequently, cyclic voltammetry and galvanostatic charge–discharge method studied the electrochemical properties of all materials. The influence of resins' compositions, CNO content, and amount of N atoms in carbonaceous skeleton on the electrochemical performance was studied. In all cases, adding CNO to the material improves its electrochemical properties. The carbon material derived from CNO, resorcinol and melamine (RFM-CNO-C) showed the highest specific capacitance of 160 F g−1 at a current density of 2 A g−1, which is stable after 3000 cycles. The RFM-CNO-C electrode retains approximately 97% of its initial capacitive efficiency. The electrochemical performance of the RFM-CNO-C electrode results from the hierarchical porosity's stability and the presence of nitrogen atoms in the skeleton. This material is an optimal solution for supercapacitor devices.
A theoretical approach to zero-reflection toroidal curved metasurfaces
Authors: Allahverdizade Hosein , Aghdasinia Sina , Younesiraad Hemn , Bemani Mohammad
Published: April 2023

In this paper, we investigate the electromagnetic response of metasurfaces due to excitation of the toroidal moment. A toroidal curved metasurface analyzad using a novel theoretical solution based on the Fourier analysis to evaluate the localized fields. Analyzing localized near-field interactions are crucial in investigating the excited trapped modes and enables us to optimize the reflection properties of the proposed metasurface. Optimization is accomplished using graphene layer and resulted a hybrid dielectric-graphene structure with near-zero reflection properties.
Prevalence and hepatic histopathological findings of fascioliasis in sheep slaughtered in Jeddah, Saudi Arabia
Authors: Ashoor Safinaz J. , Wakid Majed H.
Published: April 2023

Hepatic fascioliasis is an important parasitic disease responsible for morbidity and mortality in many domestic ruminants, especially sheep, goats, and cattle, due to Fasciola (F.) hepatica and F. gigantica. This study aimed to determine the prevalence of fascioliasis in sheep slaughtered in Jeddah, Saudi Arabia, and to describe the morphological and histopathological changes in the liver. A total of 109,253 sheep slaughtered between July 2017 and July 2018 were screened to assess the prevalence of fascioliasis. The livers were grossly investigated for Fasciola infection and morphological changes. Tissue samples were collected for proper histopathological examinations. Livers of local and imported sheep represented infection rates of 0.67% and 2.12%, respectively, and the highest infection rate was in the spring season. Macroscopically, the affected liver showed hepatomegaly, thickened capsule and discoloration with necrosis, fibrosis, dilation of the bile duct, engorgement of the gallbladder and enlargement of the portal lymph nodes. Microscopic examination showed fibrotic thickening, calcification and hyperplasia of the bile ducts filled with debris, as well as massive hemorrhagic foci. Histopathological examinations of the infected liver showed a central vein region with disturbed parenchyma cells, focal lymphocytic infiltration, elongated endothelial cells, blood sinusoids that showed enlarged Kupffer cells, patches of lysed or necrotic hepatocytes, eosinophil infiltration, lymphocytes and proliferating fibroblast, thickening of hepatic artery and arteriolar walls. We concluded that fascioliasis among sheep slaughtered in Jeddah is not uncommon. The identified histopathological changes in the liver of infected sheep reflect tissue damage, which can lead to significant economic losses for the animals.
Combined effect of early diagnosis and treatment on the case fatality risk of COVID-19 in Japan, 2020
Authors: Amemiya Yuri , Nishiura Hiroshi
Published: April 2023

Japanese government initially enforced restrictions on outpatient attendances among febrile individuals suspected of having COVID-19, asking everyone to remain at home for at least 4 days from the onset of fever. This restriction was cancelled on 8 May 2020, and a new antiviral, remdesivir, was approved from 7 May 2020. To investigate how this policy change influenced the prognosis of people with COVID-19, we estimated the case fatality risk as a function of the date of illness onset from April to June 2020. We used an interrupted time-series analysis model with an intervention date of 8 May 2020, and estimated time-dependent case fatality risk by age group. The case fatality risk showed a decreasing trend in all groups, and models were favored accounting for an abrupt causal effect, i.e., immediate decline in fatality risk. The trend was estimated at − 1.1% (95% CI [confidence interval]: − 3.9, 3.0) among people aged 60–69 years, − 7.2% (95% CI − 11.2, − 2.4) among those aged 70–79 years, − 7.4% (95% CI − 14.2, 0.2) among those aged 80–89 years, and − 10.3% (95% CI − 21.1, 2.7) among those aged 90 and over. Early diagnosis and treatment greatly contributed to reducing the case fatality risk.
Poleward migration as global warming’s possible self-regulator to restrain future western North Pacific Tropical Cyclone’s intensification
Authors: Lin I-I , Camargo Suzana J. , Lien Chun-Chi , Shi Chun-An , Kossin James P.
Published: April 2023

Poleward migration is an interesting phenomenon regarding the shift of Tropical Cyclones (TCs) towards higher latitudes. As climate warms, TCs’ intensification is promoted, and yet over certain oceans, TCs may also migrate poleward into colder waters. To what extent this poleward shift can impact future TC’s intensification is unclear, and a quantitative understanding of these competing processes is lacking. Through investigating one of the most likely TC basins to experience poleward migration, the western North Pacific (WNP), here we explore the issue. Potential Intensity (PI, TC’s intensification upper bound) along TC’s intensification locations (from genesis to the lifetime maximum intensity location) are analysed. We find that poleward migration can partially cancel global warming’s positive impact on future WNP TC’s intensification. With poleward migration, the PI increasing trend slope is gentler. We estimate that poleward migration can reduce the increasing trend slope of the proportion of Category-5 PI by 42% (22%) under a strong (moderate) emission pathway; and 68% (30%) increasing trend slope reduction for the average PI.
Developmental timing-dependent organization of synaptic connections between mossy fibers and granule cells in the cerebellum
Authors: Kim Taegon , Park Heeyoun , Tanaka-Yamamoto Keiko , Yamamoto Yukio
Published: April 2023

The long-standing hypothesis that synapses between mossy fibers (MFs) and cerebellar granule cells (GCs) are organized according to the origins of MFs and locations of GC axons, parallel fibers (PFs), is supported by recent findings. However, the mechanisms of such organized synaptic connections remain unknown. Here, using our technique that enabled PF location-dependent labeling of GCs in mice, we confirmed that synaptic connections of GCs with specific MFs originating from the pontine nucleus (PN-MFs) and dorsal column nuclei (DCoN-MFs) were gently but differentially organized according to their PF locations. We then found that overall MF-GC synaptic connectivity was biased in a way that dendrites of GCs having nearby PFs tended to connect with the same MF terminals, implying that the MF origin- and PF location-dependent organization is associated with the overall biased MF-GC synaptic connectivity. Furthermore, the development of PN-MFs preceded that of DCoN-MFs, which matches the developmental sequence of GCs that preferentially connect with each type of these MFs. Thus, our results revealed that overall MF-GC synaptic connectivity is biased in terms of PF locations, and suggested that such connectivity is likely the result of synaptic formation between developmental timing-matched partners.
Morphological profiling by high-throughput single-cell biophysical fractometry
Authors: Zhang Ziqi , Lee Kelvin C. M. , Siu Dickson M. D. , Lo Michelle C. K. , Lai Queenie T. K. , Lam Edmund Y. , Tsia Kevin K.
Published: April 2023

Complex and irregular cell architecture is known to statistically exhibit fractal geometry, i.e., a pattern resembles a smaller part of itself. Although fractal variations in cells are proven to be closely associated with the disease-related phenotypes that are otherwise obscured in the standard cell-based assays, fractal analysis with single-cell precision remains largely unexplored. To close this gap, here we develop an image-based approach that quantifies a multitude of single-cell biophysical fractal-related properties at subcellular resolution. Taking together with its high-throughput single-cell imaging performance (~10,000 cells/sec), this technique, termed single-cell biophysical fractometry, offers sufficient statistical power for delineating the cellular heterogeneity, in the context of lung-cancer cell subtype classification, drug response assays and cell-cycle progression tracking. Further correlative fractal analysis shows that single-cell biophysical fractometry can enrich the standard morphological profiling depth and spearhead systematic fractal analysis of how cell morphology encodes cellular health and pathological conditions.
Microwave-assisted C–C bond formation of diarylacetylenes and aromatic hydrocarbons on carbon beads under continuous-flow conditions
Authors: Yamada Tsuyoshi , Teranishi Wataru , Sakurada Naoya , Ootori Seiya , Abe Yuka , Matsuo Tomohiro , Morii Yasuharu , Yoshimura Masatoshi , Yoshimura Takeo , Ikawa Takashi , Sajiki Hironao
Published: April 2023

The synthesis of polycyclic aromatic compounds generally requires stoichiometric oxidants or homogeneous metal catalysts, however, the risk of contamination of inorganic residues can affect their properties. Here we present a microwave (MW)-assisted platinum on beaded activated carbon (Pt/CB)-catalyzed C–C bond formation of diarylacetylenes and aromatic hydrocarbons under continuous-flow conditions. Various fused aromatic compounds were continuously synthesized via dehydrogenative C(sp2)–C(sp2) and C(sp2)–C(sp3) bond formation with yields of up to 87% without the use of oxidants and bases. An activated, local reaction site on Pt/CB in the flow reaction channel reaching temperatures of more than three hundred degrees Celsius was generated in the catalyst cartridge by selective microwave absorption in CB with an absorption efficiency of > 90%. Mechanistic experiments of the transformation reaction indicated that a constant hydrogen gas supply was essential for activating Pt. This is an ideal reaction with minimal input energy and no waste production.
Multitask joint strategies of self-supervised representation learning on biomedical networks for drug discovery
Authors: Wang Xiaoqi , Cheng Yingjie , Yang Yaning , Yu Yue , Li Fei , Peng Shaoliang
Published: April 2023

Self-supervised representation learning (SSL) on biomedical networks provides new opportunities for drug discovery; however, effectively combining multiple SSL models is still challenging and has been rarely explored. We therefore propose multitask joint strategies of SSL on biomedical networks for drug discovery, named MSSL2drug. We design six basic SSL tasks that are inspired by the knowledge of various modalities, inlcuding structures, semantics and attributes in heterogeneous biomedical networks. Importantly, fifteen combinations of multiple tasks are evaluated using a graph-attention-based multitask adversarial learning framework in two drug discovery scenarios. The results suggest two important findings: (1) combinations of multimodal tasks achieve better performance than other multitask joint models; (2) the local–global combination models yield higher performance than random two-task combinations when there are the same number of modalities. We thus conjecture that the multimodal and local–global combination strategies can be treated as the guideline of multitask SSL for drug discovery.
Machine-guided path sampling to discover mechanisms of molecular self-organization
Authors: Jung Hendrik , Covino Roberto , Arjun A. , Leitold Christian , Dellago Christoph , Bolhuis Peter G. , Hummer Gerhard
Published: April 2023

Molecular self-organization driven by concerted many-body interactions produces the ordered structures that define both inanimate and living matter. Here we present an autonomous path sampling algorithm that integrates deep learning and transition path theory to discover the mechanism of molecular self-organization phenomena. The algorithm uses the outcome of newly initiated trajectories to construct, validate and—if needed—update quantitative mechanistic models. Closing the learning cycle, the models guide the sampling to enhance the sampling of rare assembly events. Symbolic regression condenses the learned mechanism into a human-interpretable form in terms of relevant physical observables. Applied to ion association in solution, gas-hydrate crystal formation, polymer folding and membrane-protein assembly, we capture the many-body solvent motions governing the assembly process, identify the variables of classical nucleation theory, uncover the folding mechanism at different levels of resolution and reveal competing assembly pathways. The mechanistic descriptions are transferable across thermodynamic states and chemical space.
Control of the resistive switching voltage and reduction of the high-resistive-state current of zinc oxide by self-assembled monolayers
Authors: Nakano Masahiro , Matsui Hiroki , Nakagawa Sae , You Jiaxun , Shahiduzzaman Md. , Karakawa Makoto , Taima Tetsuya
Published: April 2023

The resistive switching voltages of SAM-modified ZnO films were shifted from that of bare ZnO (from 2.9 V to 1.6 V) depending on the surface dipole induced by SAMs, and the on/off ratio was also improved by SAM modification (from 102 to 104).
Photodissociation of bromine-substituted nitroimidazole radiosensitizers
Authors: Pihlava Lassi , Berholts Marta , Niskanen Johannes , Vladyka Anton , Kooser Kuno , Stråhlman Christian , Eng-Johnsson Per , Kivimäki Antti , Kukk Edwin
Published: April 2023

Dicationic dissociation of brominated nitroimidazoles leads to the release of reactive ionic fragments likely related to radiosensitivity.
The coherent motions of thermal active Brownian particles
Authors: Yang Cheng , Zeng Ying , Xu Shun , Zhou Xin
Published: April 2023

The active Brownian particle system undergoing motility-induced phase separation forms a high-density phase with both structural ordering and dynamical coherence.
Raman spectroscopy, an ideal tool for studying the physical properties and applications of metal–organic frameworks (MOFs)
Authors: Sunil Janaky , Narayana Chandrabhas , Kumari Gayatri , Jayaramulu Kolleboyina
Published: April 2023

This review discusses Raman spectroscopic investigations of metal–organic framework (MOF) materials to understand the structural transitions, defects, guest adsorption, and catalytic reactions during various environmental and energy applications.
Surfactant doped polyaniline coatings for functionalized gas diffusion layers in low temperature fuel cells
Authors: Tritscher Florian , Mularczyk Adrian , Forner-Cuenca Antoni , Hacker Viktor , Bodner Merit
Published: April 2023

Gas diffusion layers (GDLs) are essential for the proper distribution of the reaction gases, the removal of excess water as well as electrical contact in polymer electrolyte fuel cells (PEFCs).
Organic selenocompounds: are they the panacea for human illnesses?
Authors: Nogara Pablo A. , Pereira Meire E. , Oliveira Cláudia S. , Orian Laura , Rocha João B. T.
Published: April 2023

The pharmacological studies of organoselenium compounds need to be profoundly improved to find an actual application of this interesting class of molecules.
A DNA polymerase-powered self-propelled DNA walking strategy for one-step, amplified and dual-signal electrochemical target detection
Authors: Chen Xue , Wu Jialiang , Qu Dengfeng , Li Shuang , Wang Li , Li Fang , Liu Shufeng
Published: April 2023

A DNA polymerase-powered self-propelled DNA walking strategy is proposed for dual-signal, amplified electrochemical detection of nucleic acids.
Random forest microplastic classification using spectral subsamples of FT-IR hyperspectral images
Authors: Valls-Conesa Jordi , Winterauer Dominik J. , Kröger-Lui Niels , Roth Sascha , Liu Fan , Lüttjohann Stephan , Harig Roland , Vollertsen Jes
Published: April 2023

Random forest model for fast identification of Fourier-transform infrared spectra. The input data is reduced to a combination of highly discriminative single wavenumbers selected using a machine learning classifier.
Metal–organic framework nanosheets: from nano-scale to micron-scale with tunable color
Authors: Liu Min , Ma Shu-Hua , Dong Hui , Jin Xue-Ting , Zeng Feng-Lian , Luo Yang-Hui
Published: April 2023

Via subtle control of solution pH, the sizes of MONs have been tuned from nano- to micro-scale, accompanied by a continuous decrease in surface sensitivity, providing a simple and feasible strategy for morphological control and functional adjustment for various applications.
Laplace inverted pulsed EPR relaxation to study contact between active material and carbon black in Li–organic battery cathodes
Authors: Daniel Davis Thomas , Szczuka Conrad , Jakes Peter , Eichel Rüdiger-A. , Granwehr Josef
Published: April 2023

Laplace inverted EPR relaxation enables the characterisation of electronic contact between active material and conductive additive in organic cathode materials. T1 relaxation enhancement of nitroxides is a sensitive probe for studying such contact.
Local and global aromaticity under rotation: analysis of two- and three-dimensional representative carbon nanostructures
Authors: Lingas Rafael , Charistos Nickolas D. , Muñoz-Castro Alvaro
Published: April 2023

Nanoscaled 2D and 3D carbon structures with closed curved π-surfaces are of relevance in the development of desirable building units for materials science, where the connection between small and larger molecular systems is revealed.
Enhanced plasmonic photocatalytic performance of C3N4/Cu by the introduction of a reduced graphene oxide interlayer
Authors: Gai Qixiao , Ren Shoutian , Zheng Xiaochun , Liu Wenjun
Published: April 2023

A proposed mechanism of photocatalytic H2evolution over PCN/RGO/Cu under visible light irradiation.
Vitrification of the smectic CA* phase and kinetics of cold crystallization investigated for a fluorinated compound with a chiral centre based on (S)-(+)-3-octanol
Authors: Deptuch Aleksandra , Lelito Artur , Juszyńska-Gałązka Ewa , Jasiurkowska-Delaporte Małgorzata , Urbańska Magdalena
Published: April 2023

The formation of glass of the anticlinic high-tilted smectic CA* phase even at low cooling rates (≥2 K min−1) is reported for (S)-4′-(1-ethylhexyloxycarbonyl)biphenyl-4-yl 4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentyl-1-oxy]benzoate.
The inert pair effect on heavy noble gases: insights from radon tetroxide
Authors: Bandeira Nuno A. G. , Marçalo Joaquim
Published: April 2023

The decomposition of noble gas tetroxides and associated formal oxidation states. Studying the energetics of tetroxides through quantum chemistry provides new insight into noble gas properties.
In situ fabrication and design of a novel electrochemical sensor based on the Ag3.84Sn3S8@rGO nanocomposite for competitive ultra-detection of metronidazole in human urine
Authors: Satra Jit , Mondal Papri , Bhadu Gopala Ram , Adhikary Bibhutosh
Published: April 2023

We have developed a novel electrochemical sensor made of non-stoichiometric Ag3.84Sn3S8 grown on reduced graphene oxide (rGO) sheets for the ultra-detection of metronidazole (MNZ) antibiotic drug.
A molecular dynamics approach to modelling oxygen diffusion in PLA and PLA clay nanocomposites
Authors: Lightfoot J. C. , Castro-Dominguez B. , Buchard A. , Parker S. C.
Published: April 2023

Computational techniques predict the barrier performance of poly(lactide) composites, studying the relationship between free volume, polymer morphology and gas diffusion.
One-step green synthesis of carbon dots derived fromPlumeria albaflowers for sensing and bioimaging
Authors: He Ye , Chen Xiaojing , Wang Panlin , Li Xiao , Wang Bingbing , Wang Xiaomeng , Wu Zhuzheng , Wang Wenxiang
Published: April 2023

Green luminescent carbon dots prepared fromPlumeria albaflowers have promise for applications in the fields of sensing and bioimaging.
Phosphorus-doped copper sulfide microspheres with a hollow structure for high-performance sodium-ion batteries
Authors: Tong Xinyue , Wang Zhen , Liu Zhaoyang , Yang Biao , Lu Zhenjiang , Xie Jing , Hu Jindou , Cao Yali
Published: April 2023

Hollow P-doped CuS microspheres have been constructed, which exhibited good electrochemical performance for sodium-ion batteries.
Influence of compositing conditions for Si-composite negative electrodes in sulfide-type all-solid-state lithium-ion batteries
Authors: Nagata Hiroshi , Akimoto Junji , Kataoka Kunimitsu
Published: April 2023

The battery performances of Si-composite electrodes are strongly influenced by the compositing process strength caused by the reaction between Si and the solid electrolyte for all-solid-state batteries.
Experimental and theoretical study of tetraphenylethylene-based dicationic compounds for corrosion inhibition of steel and brass in an acidic medium
Authors: An Yiming , Chen Yumeng , Lei Xue , Gao Song , Xin Mudi , Qiao Fulin , Zhao Yue , Zuo Lushen , Sun Fei , Wang Chunlu
Published: April 2023

TPE-based compounds with AIE feature were developed for corrosion protection, exhibiting high inhibition efficiencies for steel and brass in H2SO4.
Molecular electrostatic potential and volume-aided drug design based on the isoindolinone-containing cyclopeptide S-PK6
Authors: Zhao Lei , Li Tingting , Xu Hongyu , Zhang Xiong , Lin Huiming , Liu Na , Jin Yingxue , Wang Zhiqiang
Published: April 2023

The target affinity of cyclopeptides to MDM2 protein can be improved by adjusting the molecular electrostatic potential and volume.
Polyoxometalate-based frameworks for photocatalysis and photothermal catalysis
Authors: Chen Xiaofei , Wu Hongzhuo , Shi Xinjian , Wu Lixin
Published: April 2023

This review distinguished POM-based frameworks into three types PMOFs, PCOFs, and PSFs and summarized the application of recently developed POM-based frameworks in photocatalysis and photothermal catalysis.
NHC–Zn alkyl catalyzed cross-dehydrocoupling of amines and silanes
Authors: Harinath Adimulam , Karmakar Himadri , Kisan Devadkar Ajitaro , Nayek Hari Pada , Panda Tarun K.
Published: April 2023

An NHC–zinc alkyl complex catalyzed CDC reaction of a wide range of primary and secondary amines and hydrosilanes to yield a substantial quantity of corresponding aminosilanes with good chemoselectivity at room temperature is reported.
Visible-light photoredox-catalyzed radical aryldifluoromethylation of N-arylacrylamides with S-(difluoromethyl)sulfonium salt
Authors: Zhao Ya-Shi , Huang Sheng-Jie , Gu Yuan-Qing , Liu Guo-Kai
Published: April 2023

A facile and efficient visible-light photoredox-catalyzed protocol for aryldifluoromethylation of N-arylacrylamides was developed and showed good to excellent yields, a broad substrate scope, good tolerance of functional groups, and mild conditions.
Demethyl oxidative halogenation of diacyl dimethylsulfonium methylides
Authors: Fu Duo , Xi Changmeng , Xu Jiaxi
Published: April 2023

Diacyl dimethylsulfonium methylides were halogenated into α-acyl-α-halo-α-methylthioketones via demethyl oxidative halogenation.
An expedient copper-catalysed asymmetric synthesis of γ-lactones and γ-lactams. Application to the synthesis of lucidulactone A
Authors: Ojo O. Stephen , Hughes David L. , Richards Christopher J.
Published: April 2023

The synthesis of β-aryl α,β-unsaturated lactones and lactams in high enantiomeric excess is described, and the key copper-catalysed reduction methodology with the parent Josiphos ligand is applied to the asymmetric synthesis of lucidulactone A.
Synergism between hierarchical MFI zeolites and alumina in alkene cross-metathesis reactions as a function of composition
Authors: Wei Ning , Zhang Weiping , Zhang Dazhi , Huang Shengjun
Published: April 2023

The preparation of active Mo catalysts for olefin metathesis is associated with the interaction mode between hierarchical zeolite and alumina.
Metal-free highly chemo-selective bisphosphorylation and deoxyphosphorylation of carboxylic acids
Authors: Gan Liguang , Xu Tianhao , Tan Qihang , Cen Mengjie , Wang Lingling , Zhao Jingwei , Liu Kuang , Liu Long , Chen Wen-Hao , Han Li-Biao , Nycz Jacek E. , Chen Tieqiao
Published: April 2023

The bisphosphorylation and deoxyphosphorylation of carboxylic acids are achieved selectively under the metal-free reaction conditions. In addition, carboxylic acids can be further transformed into alkenes by coupling with WHE reaction of ketones and aldehydes.
Two-photon isomerization properties of donor–acceptor Stenhouse adducts
Authors: Reza-González Francisco A. , Villatoro Emmanuel , Reza Mariana M. , Jara-Cortés Jesús , García-Ortega Héctor , Blanco-Acuña Edgard F. , López-Cortés José G. , Esturau-Escofet Nuria , Aguirre-Soto Alan , Peon Jorge
Published: April 2023

Photo-switching of Stenhouse donor–acceptor adducts by a non-linear optical input.
Reshaping aromatic frameworks: expansion of aromatic system drives metallabenzenoids to metallapentalenes
Authors: Li Qian , Fei Jiawei , Ruan Kaidong , Hua Yuhui , Chen Dafa , Luo Ming , Xia Haiping
Published: April 2023

The first skeletal rearrangement from one metallaaromatic framework to another.
Search strategies for supermassive stars in young clusters and application to nearby galaxies
Authors: Kuruvanthodi A. , Schaerer D. , Messa M. , Adamo A. , Usher C. , Charbonnel C. , Marques-Chaves R.
Published: April 2023

Context.Supermassive stars (SMSs) with massesM ≳ 103 − 104M⊙formed by runaway collisions in young, massive, and dense star clusters have been invoked as a possible solution to the problem of the presence of multiple stellar populations and peculiar abundance patterns observed in globular clusters (GCs). However, no such objects have been observed so far.

Aims.We aim to develop observational strategies to search for SMSs hosted within young massive clusters (thought to be the precursors of GCs) using both photometric and spectroscopic observations. Such strategies could be applicable in a relatively general fashion.

Methods.We used theoretical predictions of the spectra of SMSs and SMS-hosting clusters, together with predictions from standard simple stellar populations to examine their impact on color–color diagrams and on individual optical spectral lines (primarily hydrogen emission and absorption lines). As a first step, we applied our search strategies to a sample of about 3000 young star clusters (YSCs) from two nearby galaxies with multiband observations from the HST and optical integral-field spectroscopy obtained with MUSE on the Very Large Telescope.

Results.We focus on models for SMSs with large radii (corresponding toTeff ≲ 7000 K), which predict strong Balmer breaks, and construct proper color–color diagrams to select the corresponding SMS-hosting cluster candidates. We show that the spectrophotometric properties of these latter are similar to those of normal clusters with ages of a few hundred million years. However, the cluster SEDs show signs of composite stellar populations due to the presence of nebular lines (Hαand others). Examining the photometry, overall SEDs, and the spectra of approximately 100 clusters with strong Balmer breaks, we find several objects with peculiar SEDs, the presence of emission lines, or other peculiar signatures. After careful inspection of the available data, we do not find good candidates of SMS-hosting clusters. In most cases, the composite spectra can be explained by multiple clusters or H IIregions inside the aperture covered by the spectra, by contamination from a planetary nebula or diffuse gas, or by improper background subtraction. Furthermore, most of our candidate clusters are too faint to host SMSs.

Conclusions.We demonstrate a strategy to search for SMSs by applying it to a sample of YSCs in two nearby galaxies. Our method can be applied to larger samples and also extended to higher redshifts with existing and upcoming telescopes, and therefore should provide an important test for GC-formation scenarios invoking such extreme stars.
X-ray radiative transfer in full 3D with SKIRT
Authors: Vander Meulen Bert , Camps Peter , Stalevski Marko , Baes Maarten
Published: April 2023

Context. Models of active galactic nuclei (AGN) suggest that their circumnuclear media are complex with clumps and filaments, while recent observations hint towards polar extended structures of gas and dust, as opposed to the classical torus paradigm. The X-ray band could form an interesting observational window to study these circumnuclear media in great detail.

Aims. We want to extend the radiative transfer code SKIRT with the X-ray processes that govern the broad-band X-ray spectra of obscured AGN, to study the structure of AGN circumnuclear media in full 3D, based on their reflected X-ray emission.

Methods. We extended the SKIRT code with Compton scattering on free electrons, photo-absorption and fluorescence by cold atomic gas, scattering on bound electrons, and extinction by dust. This includes a novel treatment of extreme-forward scattering by dust, and a detailed description of anomalous Rayleigh scattering. To verify our X-ray implementation, we performed the first dedicated benchmark of X-ray torus models, comparing five X-ray radiative transfer codes.

Results. The resulting radiative transfer code covers the X-ray to millimetre wavelength range self-consistently, has all the features of the established SKIRT framework, is publicly available, and is fully optimised to operate in arbitrary 3D geometries. In the X-ray regime, we find an excellent agreement with the simulation results of the MYTORUS and REFLEX codes, which validates our X-ray implementation. We find some discrepancies with other codes, which illustrates the complexity of X-ray radiative transfer and motivates the need for a robust framework that can handle non-linear 3D radiative transfer effects. We illustrate the 3D nature of the code by producing synthetic X-ray images and spectra of clumpy torus models.

Conclusions. SKIRT forms a powerful new tool to model circumnuclear media in full 3D, and make predictions for the X-ray band in addition to the dust-dominated infrared-to-UV wavelength range. The new X-ray functionalities of the SKIRT code allow for uncomplicated access to a broad suite of 3D X-ray models for AGN that can easily be tested and modified. This will be particularly useful with the advent of X-ray microcalorimeter observations in the near future.
Swelling and collapse behavior of expansive marl and its implications in foundation engineering
Authors: Loukidis Dimitrios , Lazarou Georgia , Tzampoglou Ploutarchos , Stylianou Thrasivoulos
Published: April 2023

Expansive soils increase their volume upon wetting, but under high vertical stresses may exhibit collapse, with the latter aspect being rather overlooked in foundation engineering. Oedometer swelling/collapse tests on expansive Pliocene marls of various calcium carbonate content and plasticity index sampled from Nicosia, Cyprus, indicate that, unlike the free swelling strain, the swelling pressure is rather insensitive to the initial degree of saturation. Consequently, significant collapse strains upon wetting are not unlikely to occur in practical situations. The paper discusses the implications of this behavior in the case of shallow foundations and proposes methods of analysis. Under certain conditions, foundation design based on settlement calculations that use as input the fully saturated soil properties may be unconservative and supported structures may be exposed to severe risk of damage. For the design of mat foundations, stepwise distributions of the equivalent modulus of subgrade reaction across the mat as a function of the average bearing pressure are proposed based on the results of coupled finite element simulations. These distributions allow prediction of the peak bending moments produced at the end of the wet and dry seasons due to ground swelling and shrinkage, respectively, for the climatic conditions of Cyprus.
Seismic behavior of pile foundations in unsaturated soils
Authors: Shojaeian Ali , Sivakumaran Sumangali , Muraleetharan Kanthasamy K.
Published: April 2023

Earthquakes have caused significant damage to civil engineering structures worldwide due to inadequate lateral load capacity and excessive deformation of pile foundations supporting these structures. The seismic performance of pile foundations interacting with unsaturated soils could be affected by changes in matric suction due to the moisture content variation induced by seasonal weather changes or water table fluctuations. Hence, the main objective of this study is to investigate the effects of unsaturated soil conditions on the seismic response of a pile-soil system in silty clay soils. This study utilized a stand-alone finite element computer code called DYPAC (Dynamic Piles Analysis Code) developed using the Beams on Nonlinear Winkler Foundation (BNWF) approach. Free field soil displacements and p-y curve parameters, inputs needed for DYPAC analyses, were updated based on the soil suction variations. This study found that soil suction can significantly influence the seismic performance of piles interacting with unsaturated silty clay soils, especially as the soil becomes drier in the transition zone. The best seismic performance of the pile, which is the minimum lateral pile displacement, happened in the transition zone between fully saturated and nearly dry conditions.
Experimental investigation on the hydromechanical behaviour of a porous chalk
Authors: Pajiep Ngongang Danielle Rita , Conil Nathalie , Shao Jian-Fu , Souley Mountaka , Gombert Philippe
Published: April 2023

This paper deals with the impact of climate change on stability of abandoned subsurface cavities in chalk due to its indirect effect on ground water levels. It is the first part of a general work on the hydromechanical behaviour of a partially saturated soft rock (a porous chalk) and the effect of changes in water saturation degree. An experimental investigation including a laboratory-testing program is presented. Different degrees of saturation are imposed by controlled relative humidity conditions. Conventional hydrostatic and triaxial compression tests are performed under drained conditions for saturation degree up to 100% under low confining pressures. The obtained results have allowed to show up fundamental aspects of the chalk behaviour. The high sensitivity of the extracted material to water is described and a water induced plastic deformation is observed.
Developing a novel geophysical tool to investigate the influence of vegetation on slope stability
Authors: Thaman Narryn , Holmes Jessica , Wilkinson Paul , Boyd James , Meldrum Philip , Chambers Jonathan , Stirling Ross , Davie Colin , Glendinning Stephanie
Published: April 2023

Vegetation is important for managing shallow geotechnical assets. However, root water uptake-driven changes in slope hydrology and the near-surface (soil water content, matric suction, and hydraulic conductivity) are highly complex. Improved knowledge of these processes is increasingly important as society faces the threat of a greater prevalence of climate-driven extreme rainfall and drought events. Intrinsic factors affect slope stability, including geometry, soil properties, groundwater, and vegetation-driven matric suction. Field evidence shows that engineered slopes are susceptible to hydrometeorological instability mechanisms and pose a potential failure hazard to asset operation and public safety. This study considers the combination of a novel geophysical monitoring system and geotechnical point sensors for use in controlled laboratory conditions to assess the influence of vegetation on soil-water dynamics in the context of geotechnical infrastructure. The geophysical monitoring system, referred to here as PRIME (Proactive Infrastructure Monitoring and Evaluation system), uses electrical resistivity tomography (ERT) technology to non-invasively image changing subsurface moisture-driven processes. The PRIME system and point sensor arrays are being developed for near real-time data acquisition of transient soil moisture conditions in a suite of soil column experiments. Through addressing the challenges associated with designing integrated geophysical-geotechnical laboratory-scale monitoring experiments, this research aims to provide new tools and approaches to further our understanding of vegetation-driven soil moisture movement to better assess slope instability risk.
Undrained Shear Strength of Frozen Unsaturated Silts
Authors: Abhinav Anshu , Baser Tugce
Published: April 2023

This study focuses on investigation of the undrained shear strength of unsaturated frozen silts prepared at varying initial thermal and hydraulic conditions. The initial degree of saturation controls ice and unfrozen water contents at temperatures below depression point. The strength properties of frozen soils are highly influenced by ice and water contents which is highly coupled with thermal state of the soils. To evaluate the strength properties of frozen silts, a series of direct simple shear experiments were performed using Bonny silt prepared at different initial degrees of saturation under monotonic shear loading. Compacted silt samples at varying degrees of saturation were subjected to artificial freezing before shear loading and stress-strain curves were recorded during loading. Identical samples were prepared and sheared at room temperatures for comparison. The stress-strain behavior of frozen silts was observed to be significantly different than those of obtained at room temperatures where on an average the shear strength of the saturated frozen soils was higher by 150% in comparison to the shear strength of the same soil in saturated unfrozen condition. The undrained shear strengths for frozen soils were also observed to be affected by initial degree of saturation where the strength was observed to increase by 142 % when the initial degree of saturation was increased from 0.51 to 1.00. The results obtained from this study will be used in ongoing investigations of capacity of deep foundations in warming permafrost.
Physical and numerical modelling of soil-atmosphere-structure interaction
Authors: Granados Jaime , Caicedo Bernardo
Published: April 2023

Extreme, extended wet and dry seasons increase the adverse effects that soil wetting and drying cycles have on the response of shallow geotechnical structures. In expansive soils, volumetric changes due to water content variations may result in the incompatibility of deformations at the soil-structure interface. This study proposes a physical approach and a numerical model to address the soil-atmosphere-structure interactions during soil saturation and desiccation. Experimental desiccation tests were performed on relatively thin, compacted kaolin clay samples that represent the soil-atmosphere boundary. A climatic chamber was used to impose atmospheric conditions of air relative humidity, temperature, wind velocity, and irradiance on the soil surface. Empirical mathematical expressions were obtained to estimate soil desiccation rates as a function of basic atmospheric parameters and soil properties. The experimental desiccation approach was complemented with a coupled thermo-hydro-mechanical (THM) numerical model for unsaturated soils. The coupled THM model calculates water and thermal fluxes, soil volumetric changes, vertical stresses, and the compatibility of soil-structure movements during swelling and shrinking. An example of the capabilities of the numerical model is presented for a full-scale geotechnical problem.