bluuebunny/crossref_metadata_2025 huggingface dataset:
Equation of state for He bubbles in W and model of He bubble growth and bursting near W{100} surfaces derived from molecular dynamics simulations
Authors: Setyawan Wahyu , Dasgupta Dwaipayan , Blondel Sophie , Nandipati Giridhar , Hammond Karl D. , Maroudas Dimitrios , Wirth Brian D.
Published: June 2023

Molecular dynamics (MD) simulations are performed to derive an equation of state (EOS) for helium (He) bubbles in tungsten (W) and to study the growth of He bubbles under a W(100) surface until they burst. We study the growth as a function of the initial nucleation depth of the bubbles. During growth, successive loop-punching events are observed, accompanied by shifts in the depth of the bubble towards the surface. Subsequently, the MD data are used to derive models that describe the conditions that cause the loop punching and bursting events. Simulations have been performed at 500, 933, 1500, 2000, and 2500 K to fit the parameters in the models. To compute the pressure in the bubble at the loop punching and bursting events from the models, we derive an EOS for He bubbles in tungsten with an accompanying volume model to compute the bubble volume for a given number of vacancies ($$N_\text {V}$$

N
V

), He atoms ($$N_\text {He}$$

N
He

), and temperature (T). To derive the bubble EOS, we firstly derive the EOS for a free He gas. The derived free-gas EOS can accurately predict all MD data included in the analysis (which span up to 54 GPa at 2500 K). Subsequently, the bubble EOS is derived based on the free-gas EOS by correcting the gas density to account for the interaction between He and W atoms. The EOS for the bubbles is fitted to data from MD simulations of He bubbles in bulk W that span a wide range of gas density and sizes up to about 3 nm in diameter. The pressure of subsurface bubbles at the loop punching events as calculated using the bubble-EOS and the volume model agrees well with the pressure obtained directly from the MD simulations. In the loop punching model, for bubbles consisting of $$N_\text {V}$$

N
V

vacancies and $$N_\text {He}$$

N
He

helium atoms, the $$N_\text {He}/N_\text {V}$$

N
He

/

N
V

ratio that causes the event, the resulting increase in $$N_\text {V}$$

N
V

, and the associated shift of the bubble depth are formulated as a function of $$N_\text {V}$$

N
V

and T. In the bursting model, a bubble must simultaneously reach a certain depth and $$N_\text {He}/N_\text {V}$$

N
He

/

N
V

ratio in order to burst. The burst depth and $$N_\text {He}/N_\text {V}$$

N
He

/

N
V

are also modeled as a function of $$N_\text {V}$$

N
V

and T. The majority of the loop punching events occur at bubble pressures between 20 and 60 GPa, depending on the bubble size and temperature. The larger the bubble and the higher the temperature, the lower the bubble pressure. Furthermore, our results indicate that at a higher temperature, a bubble can burst from a deeper region.
Detection of autism spectrum disorder (ASD) in children and adults using machine learning
Authors: Farooq Muhammad Shoaib , Tehseen Rabia , Sabir Maidah , Atal Zabihullah
Published: June 2023

Autism spectrum disorder (ASD) presents a neurological and developmental disorder that has an impact on the social and cognitive skills of children causing repetitive behaviours, restricted interests, communication problems and difficulty in social interaction. Early diagnosis of ASD can prevent from its severity and prolonged effects. Federated learning (FL) is one of the most recent techniques that can be applied for accurate ASD diagnoses in early stages or prevention of its long-term effects. In this article, FL technique has been uniquely applied for autism detection by training two different ML classifiers including logistic regression and support vector machine locally for classification of ASD factors and detection of ASD in children and adults. Due to FL, results obtained from these classifiers have been transmitted to central server where meta classifier is trained to determine which approach is most accurate in the detection of ASD in children and adults. Four different ASD patient datasets, each containing more than 600 records of effected children and adults have been obtained from different repository for features extraction. The proposed model predicted ASD with 98% accuracy (in children) and 81% accuracy (in adults).
Allocation strategy of medical supplies during a public health emergency: a tripartite evolutionary game perspective
Authors: Yuan Youwei , Du Lanying , Luo Lanjun , Cui Lei
Published: June 2023

Ensuring the rational and orderly circulation of medical supplies during a public health emergency is crucial to quickly containing the further spread of the epidemic and restoring the order of rescue and treatment. However, due to the shortage of medical supplies, there are challenges to rationalizing the allocation of critical medical supplies among multiple parties with conflicting interests. In this paper, a tripartite evolutionary game model is constructed to study the allocation of medical supplies in the rescue environment of public health emergencies under conditions of incomplete information. The game’s players include Government-owned Nonprofit Organizations (GNPOs), hospitals, and the government. By analyzing the equilibrium of the tripartite evolutionary game, this paper makes an in-depth study on the optimal allocation strategy of medical supplies. The findings indicate that: (1) the hospital should reasonably increase its willingness to accept the allocation plan of medical supplies, which can help medical supplies allocate more scientifically. (2) The government should design a reasonable reward and punishment mechanism to ensure the rational and orderly circulation of medical supplies, which can reduce the interference of GNPOs and hospitals in the allocation process of medical supplies. (3) Higher authorities should strengthen the supervision of the government and the accountability for loose supervision. The findings of this research can guide the government in promoting better circulation of medical supplies during public health emergencies by formulating more reasonable allocation schemes of emergency medical supplies, as well as incentives and penalties. At the same time, for GNPOs with limited emergency medical supplies, the equal allocation of emergency supplies is not the optimal solution to improve the efficiency of emergency relief, and it is simpler to achieve the goal of maximizing social benefits by allocating limited emergency resources to the demand points that match the degree of urgency. For example, in Corona Virus Disease 2019, emergency medical supplies should be prioritized for allocation to government-designated fever hospitals that are have a greater need for medical supplies and greater treatment capacity.
Anticancer activity of lactoferrin-coated biosynthesized selenium nanoparticles for combating different human cancer cells via mediating apoptotic effects
Authors: El‑Fakharany Esmail M. , Abu‑Serie Marwa M. , Ibrahim Amany , Eltarahony Marwa
Published: June 2023

The present study aims to develop a novel nanocombination with high selectivity against several invasive cancer cells, sparing normal cells and tissues. Bovine lactoferrin (bLF) has recently captured the interest of numerous medical fields owing to its biological activities and well-known immunomodulatory effects. BLF is an ideal protein to be encapsulated or adsorbed into selenium nanocomposites (Se NPs) in order to produce stable nanocombinations with potent anticancer effects and improved immunological functions. The biosynthesis of the functionalized Se NPs was achieved using Rhodotorula sp. strain MZ312359 via a simultaneous bio-reduction approach to selenium sodium salts. The physicochemical properties of Se NPs using SEM, TEM, FTIR, UV Vis, XRD, and EDX confirmed the formation of uniform agglomerated spheres with a size of 18–40 nm. Se NPs were successfully embedded in apo-LF (ALF), forming a novel nanocombination of ALF-Se NPs with a spherical shape and an average nanosize of less than 200 nm. The developed ALF-Se NPs significantly displayed an effective anti-proliferation efficiency against many cancer cells, including MCF-7, HepG-2, and Caco-2 cell lines, as compared to Se NPs and ALF in free forms. ALF-Se NPs showed a significant selectivity impact (> 64) against all treated cancer cells at IC50 63.10 ≤ μg/mL, as well as the strongest upregulation of p53 and suppression of Bcl-2, MMP-9, and VEGF genes. Besides, ALF-Se NPs were able to show the maximum activation of transcrition of key redox mediator (Nrf2) with suppression in reactive oxygen species (ROS) levels inside all treated cancer cells. This study demonstrates that this novel nanocombination of ALF-Se NPs has superior selectivity and apoptosis-mediating anticancer activity over free ALF or individual form of Se NPs.
Discriminating rapid eye movement sleep from wakefulness by analyzing high frequencies from single-channel EEG recordings in mice
Authors: Rahimi Sadegh , Soleymankhani Amir , Joyce Leesa , Matulewicz Pawel , Kreuzer Matthias , Fenzl Thomas , Drexel Meinrad
Published: June 2023

Rapid eye movement sleep (REMS) is characterized by the appearance of fast, desynchronized rhythms in the cortical electroencephalogram (EEG), similar to wakefulness. The low electromyogram (EMG) amplitude during REMS distinguishes it from wakefulness; therefore, recording EMG signal seems to be imperative for discriminating between the two states. The present study evaluated the high frequency components of the EEG signal from mice (80–500 Hz) to support REMS detection during sleep scoring without an EMG signal and found a strong positive correlation between waking and the average power of 80–120 Hz, 120–200 Hz, 200–350 Hz and 350–500 Hz. A highly negative correlation was observed with REMS. Furthermore, our machine learning approach demonstrated that simple EEG time-series features are enough to discriminate REMS from wakefulness with sensitivity of roughly 98 percent and specificity of around 92 percent. Interestingly, assessing only the higher frequency bands (200–350 Hz as well as 350–500 Hz) gives significantly greater predictive power than assessing only the lower end of the EEG frequency spectrum. This paper proposes an approach that can detect subtle changes in REMS reliably, and future unsupervised sleep-scoring approaches could greatly benefit from it.
Impact of adrenomedullin on mitochondrial respiratory capacity in human adipocyte
Authors: Dong Yuanlin , Vipin Vidyadharan Alukkal , Blesson Chellakkan Selvanesan , Yallampalli Chandrasekhar
Published: June 2023

Mitochondrial function in adipocyte is an important aspect in maintaining metabolic homeostasis. Our previous observation showed that circulating levels of adrenomedullin (ADM) and mRNA and protein for ADM in omental adipose tissue were higher in patients with gestational diabetes mellitus (GDM), and these alterations are accompanied by glucose and lipid metabolic dysregulation, but the impact of ADM on mitochondrial biogenesis and respiration in human adipocyte remain elusive. The present study demonstrated that: (1) Increasing doses of glucose and ADM inhibit human adipocyte mRNA expressions of mitochondrial DNA (mtDNA)-encoded subunits of electron transport chain, including nicotinamide adenine dinucleotide dehydrogenase (ND) 1 and 2, cytochrome (CYT) b, as well as ATPase 6; (2) ADM significantly increases human adipocyte mitochondrial reactive oxygen species generation and this increase is reversed by ADM antagonist, ADM22-52, but treatment with ADM does not significantly affect mitochondrial contents in the adipocytes; (3) Adipocyte basal and maximal oxygen consumption rate are dose-dependently suppressed by ADM, thus results in impaired mitochondrial respiratory capacity. We conclude that elevated ADM observed in diabetic pregnancy may be involved in glucose and lipid dysregulation through compromising adipocyte mitochondrial function, and blockade of ADM action may improve GDM-related glucose and adipose tissue dysfunction.
Survival outcomes of patients with metastatic non-small cell lung cancer receiving chemotherapy or immunotherapy as first-line in a real-life setting
Authors: Belaroussi Yaniss , Bouteiller Fanny , Bellera Carine , Pasquier David , Perol Maurice , Debieuvre Didier , Filleron Thomas , Girard Nicolas , Schott Roland , Mathoulin-Pélissier Simone , Martin Anne-Laure , Cousin Sophie
Published: June 2023

Treatment of metastatic non-small cell lung cancer (mNSCLC) has been modified due to the development of immunotherapy. We assessed survival outcomes (overall [OS] and progression-free [rwPFS] survivals, time-to-next-treatment [TNT]) in mNSCLC patients after first-line immunotherapy and chemotherapy in real-life settings. Association between rwPFS and TNT, two candidate surrogate endpoints (SE), with OS was assessed. This retrospective multi-center study uses data from patients included in the Epidemio-Strategy Medico-Economic program with mNSCLC over 2015–2019. The impact of treatment on rwPFS/OS was evaluated with Cox models. Individual-level associations between SE and OS were estimated with an iterative multiple imputation approach and joint survival models. The population included 5294 patients (63 years median age). Median OS in immunotherapy group was 16.4 months (95%CI [14.1–NR]) and was higher than in chemotherapy group (11.6 months; 95%CI [11.0–12.2]). Improved OS was observed for the immunotherapy group after 3 months for subjects with performance status 0–1 (HR = 0.59; 95%CI [0.42–0.83], p < 0.01). The associations between rwPFS and TNT with OS were close ($$\uptau$$
τ
=0.57). Results emphasized a survival improvement with immunotherapy for patients in good health condition. There was moderate evidence of individual-level association between candidate SE and OS.
Use of network pharmacology and molecular docking to explore the mechanism of action of curcuma in the treatment of osteosarcoma
Authors: Hu Minhua , Yan Hongsong , Li Haishan , Feng Yuanlan , Sun Weipeng , Ren Yueyi , Ma Luyao , Zeng Wenxing , Huang Feng , Jiang Ziwei , Dong Hang
Published: June 2023

Curcuma has been used as an adjuvant treatment for osteosarcoma (OS) due to its anticancer compounds. However, the underlying mechanism remains unclear. Therefore, this study aimed to explore the mechanism of action of curcuma in the treatment of OS using network pharmacology and molecular docking. In this study, anticancer compounds were obtained from relevant literature, and curcuma-related targets and OS treatment targets were obtained from public databases. Protein‒protein interaction networks were constructed to screen out the hub genes using the STRING database and Cytoscape software. Cluster analysis of the protein modules was then performed using the Cytoscape MCODE plugin. Furthermore, Gene Ontology enrichment and Kyoto Encyclopedia of Genes and Genomes pathway analyses were performed for common targets among curcuma targets and OS-related targets using the DAVID database. Finally, molecular docking was performed, and the results were verified by Auto dock Tool and PyMOL software. Our research identified 11 potential active compounds, 141 potential therapeutic targets and 14 hub genes for curcuma. AKT1, TNF, STAT3, EGFR, and HSP90AA1 were the key targets closely related to the PI3K/Akt signaling pathways, HIF-1 signaling pathways, ErbB signaling pathways, and FOXO signaling pathways, which are involved in angiogenesis, cancer cell proliferation, metastasis, invasion, and chemotherapy resistance in the microenvironment of OS. Molecular docking suggested that the core compound had a strong affinity for key targets, with a binding energy of less than – 5 kJ/mol. The study showed that curcuma-mediated treatment of OS was a complex process involving multiple compounds, targets, and pathways. This study will enhance the understanding of how curcuma affects the proliferation and invasion of OS cells and reveal the potential molecular mechanism underlying the effect of curcuma on OS lung metastasis and chemotherapy resistance.
A biological invasion reduces rates of cannibalism by Japanese toad tadpoles
Authors: Crossland Michael R. , Shine Richard , Haramura Takashi
Published: June 2023

Biological invasions can favour rapid changes in intraspecific competitive mechanisms such as cannibalism by imposing novel evolutionary pressures. For example, cane toad (Rhinella marina) tadpoles are highly cannibalistic on eggs and hatchlings in their invasive range in Australia, but not in their native range in South America. Whether such changes in cannibalism occur in invasive populations of other amphibian species is unknown. To explore this question, we collected wild-laid egg clutches of Japanese common toads (Bufo japonicus) from native and invasive populations in Japan, and conducted laboratory experiments to examine cannibalism responses. Contrary to the Australian system, we found that invasion has been accompanied by reduced cannibalistic tendency of B. japonicus tadpoles. This reduction has occurred despite invasive-range B. japonicus eggs/hatchlings being more vulnerable than native-range B. japonicus eggs/hatchlings to cannibalism by native-range conspecific tadpoles, and to predation by native-range frog tadpoles. Our findings thus support the idea that biological invasions can generate rapid changes in rates of cannibalism, but also show that decreases as well as increases can occur. Future work could investigate the proximate cues and selective forces responsible for this rapid decrease in rates of cannibalism by tadpoles in an invasive B. japonicus population.
Preterm birth and small for gestational age potentiate the association between maternal hypertensive pregnancy and childhood autism spectrum disorder
Authors: Wang Lan-Wan , Lin Hung-Chih , Tsai Ming-Luen , Chang Yu-Tzu , Chang Yu-Chia
Published: June 2023

Children of mothers with hypertensive disorders of pregnancy (HDP) have high rates of preterm-birth (gestational age  < 37 weeks) and small-for-gestational-age (SGA), both of which are risk factors of autism spectrum disorder (ASD). This study tested the multiple-hit hypothesis that preterm-birth and SGA in the neonatal period might potentiate the antenatal impact of HDP to increase childhood ASD hazards, and HDP might not be a major contributor. The propensity-score-matched cohort enrolled 18,131 mother–child pairs with HDP and 90,655 normotensive controls between 2004 and 2011. Children with siblings born to the same mothers were excluded for analysis to reduce the potential familial-genetic influence. HDP were classified into chronic-hypertension, gestational-hypertension, preeclampsia, and preeclampsia-with-chronic-hypertension. Using the normotensive group as the reference, the associations between HDP subgroups and the cumulative ASD risks were assessed with hazard ratios, and the effects of preterm-birth and SGA on the associations were examined. The HDP group had a higher cumulative rate of ASD (1.5%) than the normotensive group (1.2%). Preterm-birth and SGA exerted moderating effects to aggravate ASD hazards in children exposed to chronic-hypertension or gestational-hypertension. None of HDP types significantly contributed to ASD after adjustments. In conclusion, antenatal HDP exposure might predispose to ASD outcome through susceptibility to the impact of preterm-birth and SGA.
BMPER is a marker of adipose progenitors and adipocytes and a positive modulator of adipogenesis
Authors: Garritson Jacob D. , Zhang Jiabi , Achenbach Alan , Ferhat Maroua , Eich Emile , Stubben Chris J. , Martinez Paige L. , Ibele Anna R. , Hilgendorf Keren I. , Boudina Sihem
Published: June 2023

Autocrine and paracrine signaling regulating adipogenesis in white adipose tissue remains largely unclear. Here we used single-cell RNA-sequencing (RNA-seq) and single nuclei RNA-sequencing (snRNA-seq) to identify markers of adipose progenitor cells (APCs) and adipogenic modulators in visceral adipose tissue (VAT) of humans and mice. Our study confirmed the presence of major cellular clusters in humans and mice and established important sex and diet-specific dissimilarities in cell proportions. Here we show that bone morphogenetic protein (BMP)-binding endothelial regulator (BMPER) is a conserved marker for APCs and adipocytes in VAT in humans and mice. Further, BMPER is highly enriched in lineage negative stromal vascular cells and its expression is significantly higher in visceral compared to subcutaneous APCs in mice. BMPER expression and release peaked by day four post-differentiation in 3T3-L1 preadipocytes. We reveal that BMPER is required for adipogenesis both in 3T3-L1 preadipocytes and in mouse APCs. Together, this study identified BMPER as a positive modulator of adipogenesis.
Anyonic bound states in the continuum
Authors: Zhang Weixuan , Qian Long , Sun Houjun , Zhang Xiangdong
Published: June 2023

Bound states in the continuum (BICs), which are spatially localized states with energies lying in the continuum of radiating modes, are discovered both in single- and few-body systems with suitably engineered spatial potentials and particle interactions. Here, we reveal a type of BICs that appear in anyonic systems. It is found that a pair of non-interacting anyons can perfectly concentrate on the boundary of a one-dimensional homogeneous lattice when the statistical angle is beyond a threshold. Such a bound state is embedded into the continuum of two-anyon scattering states, and is called as anyonic BICs. In contrast to conventional BICs, our proposed anyonic BICs purely stem from the statistics-induced correlations of two anyons, and do not need to engineer defect potentials or particle interactions. Furthermore, by mapping eigenstates of two anyons to modes of designed circuit networks, the anyonic BICs are experimentally simulated by measuring spatial impedance distributions and associated frequency responses. Our results enrich the understanding of anyons and BICs, and can inspire future studies on exploring correlated BICs with other mechanisms.
Impact of JPEG lossy image compression on quantitative digital subtraction radiography.
Authors: Fidler A , Likar B , Pernus F , Skaleric U
Published: June 2023

OBJECTIVES

The aim of the study was to evaluate the impact of JPEG lossy image compression on the estimation of alveolar bone gain by quantitative digital subtraction radiography (DSR).

METHODS

Nine dry domestic pig mandible posterior segments were radiographed three times ('Baseline', 'No change', and 'Gain') with standardized projection geometry. Bone gain was simulated by adding artificial bone chips (1, 4, and 15 mg). Images were either compressed before or after registration. No change areas in compressed and subtracted 'No change-Baseline' images and bone gain volumes in compressed and subtracted 'Gain-Baseline' images were calculated and compared to the corresponding measurements performed on original subtracted images.

RESULTS

Measurements of no change areas ('No change-Baseline') were only slightly affected by compressions down to JPEG 50 (J50) applied either before or after registration. Simulated gain of alveolar bone ('Gain-Baseline') was underestimated when compression before registration was performed. The underestimation was bigger when small bone chips of 1 mg were measured and when higher compression rates were used. Bone chips of 4 and 15 mg were only slightly underestimated when using J90, J70, and J50 compressions before registration.

CONCLUSIONS

Lossy JPEG compression does not affect the measurements of no change areas by DSR. Images undergoing subtraction should be registered before compression and if so, J90 compression with a compression ratio of 1:7 can be used to detect and measure 4 mg and larger bone gain.
Clinical indications for digital volume tomography in oral and maxillofacial surgery.
Authors: Ziegler C M , Woertche R , Brief J , Hassfeld S
Published: June 2023

Digital volume tomography (DVT, NewTom, NewTom AG, Marburg, Germany) is a novel technique for maxillofacial imaging at a lower radiation dose and lower cost than CT. We describe four clinical cases to illustrate its potential advantages.
3D C–Co–N-anchored MWCNTs derived from metal–organic frameworks as high-performance electrochemical sensing platforms for the sensitive detection of adrenaline
Authors: Huang Wei , Liu Fengping , Xiang Gang , Zhang Zhenfa , Huang Qing , Pan Zhenjie , Zhuge Wenfeng , Peng Jinyun
Published: June 2023

A novel electrochemical sensor based on C–Co–N@MWCNTs was used for highly sensitive and selective detection of adrenaline.
Development of plant-based biopolymer coatings for 3D cell culture: boron–silica-enriched quince seed mucilage nanocomposites
Authors: Yilmaz Hilal Deniz , Cengiz Ugur , Derkus Burak , Arslan Yavuz Emre
Published: June 2023

Spheroid formation with spontaneous aggregation has captured interest in most cell culture studies due to its easy set-up and more reliable results.
Double-layered PLGA/HA microneedle systems as a long-acting formulation of polyphenols for effective and long-term management of atopic dermatitis
Authors: Chen Yi-Lun , Chang Chih-Chi , Lin Yi-Chin , Chen Mei-Chin
Published: June 2023

Co-delivery of curcumin (CUR) and gallic acid (GA) using the double-layered PLGA/HA microneedles can exhibit synergistic antioxidant and anti-inflammatory effects for rapid and long-lasting relief of atopic dermatitis symptoms in Nc/Nga mice.
Fabrication of hydrogel microspheres via microfluidics using inverse electron demand Diels–Alder click chemistry-based tetrazine-norbornene for drug delivery and cell encapsulation applications
Authors: Pareja Tello Rubén , Wang Shiqi , Fontana Flavia , Correia Alexandra , Molinaro Giuseppina , López Cerdà Sandra , Hietala Sami , Hirvonen Jouni , Barreto Goncalo , Santos Hélder A.
Published: June 2023

Microfluidic on-chip production of polymeric hydrogel microspheres (MPs) can be designed for the loading of different biologically active cargos and living cells.
Ligand-free Pd-catalyzed double Heck reaction of N-(o-bromoaryl)acrylamides with α-F/CF3-acrylates
Authors: Sharma Ruchi , Jain Swati , Sihag Naveen , Yadav M. Ramu
Published: June 2023

A ligand-free Pd-catalyzed double-Heck cascade between N-(o-bromoaryl)acrylamide and α-fluorinated acrylates have enabled biologically important mono-fluoro/trifluoromethyl groups attached oxindole moieties in good yields.
A photoactivated H2S donor based on a coumarin structure with real-time monitoring capability
Authors: Wang Nianwei , Fang Yuxi , Wang Xuan , Bai Jiao , Hua Huiming , Li Dahong
Published: June 2023

We have developed a photoactivated hydrogen sulfide (H2S) donor based on Bhc, which enables real-time monitoring through fluorescence, while simultaneously releasing H2S.
UV and X-ray dual-induced photochromism in a benzophenone-based metal–organic framework for inkless erasable printing
Authors: Zhang Le-Tian , Fu Zi-Xuan , Yin Jia-Cheng , Liu Ming , Zhang Yin-Qiang , Lan Lan , Li Na , Bu Xian-He
Published: June 2023

A novel photochromic MOF (1) based on benzophenone units has been successfully synthesized. 1 shows distinct photochromic behavior under ultraviolet and X-ray irradiation. And the printing paper coated with 1 exhibits good resolution and stability.
Correction: A crystalline solid adduct of sulfathiazole–amantadine: the first dual-drug molecular salt containing both antiviral and antibacterial ingredients
Authors: Wang Ling-Yang , Yu Yue-Ming , Yu Ming-Chao , Li Yan-Tuan , Wu Zhi-Yong , Yan Cui-Wei
Published: June 2023

Correction for ‘A crystalline solid adduct of sulfathiazole–amantadine: the first dual-drug molecular salt containing both antiviral and antibacterial ingredients’ by Ling-Yang Wang et al., CrystEngComm, 2020, 22, 3804–3813, https://doi.org/10.1039/D0CE00368A.
A theoretical study on the effect of C60particles on the growth of coronene radical based on HACA pathway
Authors: Ruan Shanshan , Shi Ying , Qin Chunlan , Xu Kangwei , He Chenliang , Zhang Lidong
Published: June 2023

Soot is a pollutant caused by combustion and is harmful to the environment and human health.
Benchmarking ionization potentials using the simple pCCD model
Authors: Mamache Saddem , Gałyńska Marta , Boguslawski Katharina
Published: June 2023

Electron-detachment energy is measured by the ionization potential (IP).
Nanostructured supramolecular networks from self-assembled diamondoid molecules under ultracold conditions
Authors: Alešković Marija , Küstner Florian , Messner Roman , Lackner Florian , Ernst Wolfgang E. , Šekutor Marina
Published: June 2023

Both diamondoid acids and alcohols form distinct supramolecular networks in helium nanodroplets.
The selective oxidation of methane to methanol using in situ generated H2O2 over palladium-based bimetallic catalysts
Authors: Carter James H. , Lewis Richard J. , Demetriou Nikolas , Williams Christopher , Davies Thomas E. , Qin Tian , Dummer Nicholas F. , Morgan David J. , Willock David J. , Liu Xi , Taylor Stuart H. , Hutchings Graham J.
Published: June 2023

The selective oxidation of methane to methanol, using in situ generated H2O2 has been investigated using a series of TS-1 supported palladium-based catalysts, with the introduction of Au or Ni considerably improving catalytic performance.
Reactivity regulation for olefin metathesis-catalyzing ruthenium complexes with sulfur atoms at the terminal of 2-alkoxybenzylidene ligands
Authors: Kinugawa Tsubasa , Matsuo Takashi
Published: June 2023

A Hoveyda–Grubbs-type complex with a sulfur-containing benzylidene ligand has high stability and tolerance to methanol and retains olefin metathesis activity.
Ultrafast energy transfer from polymer donors facilitating spectral uniform photocurrent generation and low energy loss in high-efficiency nonfullerene organic solar cells
Authors: Chen Zeng , He Chengliang , Ran Peng , Chen Xu , Zhang Yao , Zhang Chi , Lai Runchen , Yang Yang (Michael) , Chen Hongzheng , Zhu Haiming
Published: June 2023

Ultrafast (∼80 fs) lossless Förster resonance energy transfer process followed by a reverse hole transfer process in high efficiency nonfullerene OSCs, facilitating spectral uniform photocurrent generation and lowering the energy loss.
Novel antibacterial activity of silver nanoparticles combined with pterostilbene against Staphylococcus aureus via induction of apoptosis-like cell death and downregulation of ribosomal gene expression
Authors: Shih Yu-Hsuan , Pranata Rosita , Chen Yu-Chi , Liao Mei-Yi , Cheng Yung-Hsuan , Chen Yu-Ying , Lai Yi-Hsin , Tsai Pei-Jane , Chen Rong-Jane
Published: June 2023

AgNPs have been used as antimicrobial agents; however, the potential toxicity of AgNPs limits their application. Combining AgNPs with natural product Pterostilbene significantly enhanced the antibacterial effects and simultaneously prevented toxicity to cells.
Calibration free laser ablation molecular isotopic spectrometry (CF-LAMIS) for boron isotopic composition determination
Authors: Mohan Anandhu , Banerjee Anannya , Sarkar Arnab
Published: June 2023

A theoretical molecular spectra generator algorithm (MAHADEV), which is used to fit experimental spectra to calculate the isotopic composition of boron samples, is developed. This method doesn't require any standard samples.
Robust fully controlled nanometer liquid layers for high resolution liquid-cell electron microscopy
Authors: Lott Tyler S. , Petruk Ariel A. , Shaw Nicolette A. , Hamada Natalie , Andrei Carmen M. , Liu Yibo , Liu Juewen , Sciaini Germán
Published: June 2023

We demonstrate the use of a new air-free method for nanofluidic cell assembly, enabling the generation of uniform nanometer thin liquid layers for high resolution in liquid electron microscopy.
Flexible aluminum-doped hafnium oxide ferroelectric synapse devices for neuromorphic computing
Authors: Li Zhenhai , Wang Tianyu , Meng Jialin , Zhu Hao , Sun Qingqing , Zhang David Wei , Chen Lin
Published: June 2023

The flexible Al-doping HfO2 ferroelectric synapse devices show excellent ferroelectricity, which mimic the paired-pulse facilitation and long-term potentiation/depression. Meanwhile, the digit recognition accuracy can reach 88.8%.
3D mesoporous polycalix-functionalized dual Brønsted–Lewis acidic double-charged DABCO-based ionic liquid: a powerful and recyclable supramolecular polymeric catalyst for the synthesis of spiro-fused[4H-pyran]
Authors: Karimi Zahra , Karami Bahador , Mahmoudi Asl Aref
Published: June 2023

A porous polycalix-functionalized bi-functional DABCO-based IL group (PC4RA@[SiPrDABCO@BuSO3H](FeCl4) was synthesized and characterized to show synergistic incorporation of the aromatic cavity and active sites for spiro formation.
Alteration of target cleavage patterns and off-target reduction of antisense oligonucleotides incorporating 2-N-carbamoyl- or (2-pyridyl)guanine
Authors: Kanagawa Takayuki , Koyoma Aya , Masaki Yoshiaki , Seio Kohji
Published: June 2023

Modifications of the guanine 2-amino group have the potential to suppress hybridization-dependent off-target effects and improve ASO selectivity.
Synergetic effect between non-metals and dual metal catalysts for nitrogen reduction reaction
Authors: Zhang Ji , Yang Weisong , Sun Chenghua
Published: June 2023

Nitrogen reduction reaction (NRR) is an essential process for ammonia synthesis. Synergetic effects, including the metal–metal and metal–ligands (non-metals) interactions, enhance the NRR performance.
Design of an amorphous ZnWSe2 alloy-based counter electrode for highly efficient dye-sensitized solar cells
Authors: Ari D. A. , Sezgin A. , Unal M. , Akman E. , Yavuz I. , Liang F. C. , Yilmaz M. , Akin S.
Published: June 2023

Amorphous ZnWSe2 alloy-based counter electrodes grown by magnetron sputtering technique can indeed possess superior optoelectronic properties, resulting in a substantial efficiency of 8.27% and prolonged photostability.
Mechanisms and origin of regioselectivity for manganese-catalyzed denitrogenative annulation and click reactions
Authors: Song Guanghui , Rong Wei , Liu Yongyin , Li Juan
Published: June 2023

DFT calculations were performed to explore the mechanisms, origins of regioselectivity, role of the additive in the manganese-catalyzed transformations of 1,2,3,4-tetrazole with benzonitrile and phenylacetylene.
Synthesis, characterization and crystallization kinetics of a bio-based, heat-resistance nylon 5T/10T
Authors: Liu Bingxiao , Zhang Shuo , Ma Liqun , Wu Yu , Li Chao , Wu Zhuo , Bian Xiangcheng , Yan Wen
Published: June 2023

This work provides a novel bio-based heat-resistant nylon 5T/10T, which possesses a wide processing window and exhibits promising potential industrial application.
Structural, dielectric and transport properties of NaxFe1/2Mn1/2O2 (x = 1 and 2/3)
Authors: Missaoui Faouzi , Trablsi Kawthar , Moufida Krimi , Ates Ayten , Mahmoud Abdelfattah , Boschini Frédéric , Ben Rhaiem Abdallah
Published: June 2023

Layered oxides NaxFe1/2Mn1/2O2 (x = 1 and 2/3) are characterized by little energy loss which is necessary for applications in electronic devices.
Growth of 3D-TNAs@Ti-MOFs by dual titanium source strategy with enhanced photoelectrocatalytic/photoelectro-Fenton performance for degradation of tetracycline under visible light irradiation
Authors: Bao Ruiyu , Zhao Yue , Chen Chen , Cui Mengmeng , Yang Ling , Xia Jianxin , Li Hua
Published: June 2023

In a photoelectrocatalytic/photoelectro-Fenton system, a 3D-TNAs@NH2-MIL-125 composite electrode can effectively degrade tetracycline under visible light irradiation.
High-throughput and high-purity separation of malignant tumor cells in pleural and peritoneal effusions using interfacial elasto-inertial microfluidics
Authors: Xiang Nan , Ni Zhonghua , Wu Dan
Published: June 2023

We developed an interfacial elasto-inertial microfluidic device for the high-throughput and high-purity separation of malignant tumor cells (MTCs) from pleural and peritoneal effusions.
Investigating multigelator systems across multiple length scales
Authors: Marshall Libby J. , Bianco Simona , Ginesi Rebecca E. , Doutch James , Draper Emily R. , Adams Dave J.
Published: June 2023

Using a variety of techniques, we investigate the effect of gelator identity, chirality and concentration ratio on systems composed of two dipeptide-based LMWGs.
Mechanistic understanding of microstructure formation during synthesis of metal oxide/carbon nanocomposites
Authors: Elmanzalawy Mennatalla , Innocenti Alessandro , Zarrabeitia Maider , Peter Nicolas J. , Passerini Stefano , Augustyn Veronica , Fleischmann Simon
Published: June 2023

In situ analysis of physicochemical processes occurring during pyrolysis synthesis of a TMO/C nanocomposite, including microstructure analysis via (S)TEM. Characterization of materials as electrodes for lithium intercalation and conversion reactions.
Liquid metal-based catalysts for the electroreduction of carbon dioxide into solid carbon
Authors: Irfan Mehmood , Zuraiqi Karma , Nguyen Chung Kim , Le Tu C. , Jabbar Fahad , Ameen Mariam , Parker Caiden J. , Chiang Ken , Jones Lathe A. , Elbourne Aaron , McConville Christopher F. , Yang Dan , Daeneke Torben
Published: June 2023

An electrocatalyst with trace vanadium alloyed with liquid metal reduces CO2 directly into solid carbon.
A synthetic strategy for graphitized carbon hollow nanospheres with nano-punched holes decorated with bimetallic selenide as efficient bifunctional electrocatalysts for rechargeable Li–O2batteries
Authors: Hong Jeong Hoo , Kim Jin Koo , Jung Dae Soo , Kang Yun Chan
Published: June 2023

Porous graphitized carbon hollow nanospheres with defects and minimal amorphous carbon content are synthesizedviagraphitization with catalyst and post-treatment. As Li–O2battery cathodes, they demonstrate excellent electrochemical performances.
An isolated bimetallic Fe–Ru single-atom catalyst for efficient electrochemical nitrogen reduction
Authors: Liu Mengdi , Zhang Sai , Chen Min , Zhou Shuxue , Wu Limin
Published: June 2023

Synergistic effect exists in spatially isolated bimetallic Fe–Ru single atom catalyst and further leads to an optimized NRR performance with 29.3% faradaic efficiency and 43.9 υg h–1mg–1NH3yield rate under –0.2 V vs RHE.
A transient component of the solid electrolyte interphase in the Li-ion battery
Authors: Luchkin Sergey Yu. , Pazhetnov Egor M.
Published: June 2023

Schematic graphical representation of the SEI formation process accompanied by cointercalation of electrolyte components into graphite.
Modulating and optimizing 2D/2D Fe-Ni2P/ZnIn2S4with S vacancy through surface engineering for efficient photocatalytic H2evolution
Authors: Li Guanqiong , Liang Haiou , Fan Xiaoye , Lv Xiaoling , Sun Xingwei , Wang Heng-guo , Bai Jie
Published: June 2023

Ultra-thin 2D/2D Fe doped Ni2P modified ZIS with rich S vacancies photocatalyst can effectively improve the photocatalytic hydrogen evolution property.
Superior photo-induced antibacterial/antibiofilm activities of ZnPcs/TiO2 and computational simulation studies
Authors: Özcan Tuğçe , Çekceoğlu İlknur Aksoy , Al-Khafaji Khattab , Öner Erkan , Yüzer A.Celil , Yalın Serap , Aslan Emre , Ince Mine , Patir Imren Hatay
Published: June 2023

Bacteria can form biofilms on any surface, which causes biofilm-associated infections and bacterial resistance to antibiotics.
Immunological gadolinium-doped mesoporous carbon nanoparticles for tumor-targeted MRI and photothermal-immune co-therapy
Authors: Song Xiaoxi , Zhang Chun , Xing Mengyuan , He Chunyan , Wang Dongxu , Chong Lijuan , Zhang Xiuli , Chen Minghui , Li Jingjing
Published: June 2023

Biomimetic nanoparticles for a targeted PTT/immune-enhanced synergistic tumor theranostics.
A biocompatible polyethylene glycol/alginate composite hydrogel with significant reactive oxygen species consumption for promoting wound healing
Authors: Wang Nan , Yu Kang-Kang , Li Kun , Yu Xiao-Qi
Published: June 2023

A newly developed biocompatible hydrogel, which is relatively easy to synthesize and operate, shows significant reactive oxygen species consumption and can promote wound healing.
Tubular nanomaterials for bone tissue engineering
Authors: Akiyama Naomi , Patel Kapil D. , Jang Eun Jo , Shannon Mark R. , Patel Rajkumar , Patel Madhumita , Perriman Adam Willis
Published: June 2023

Nanomaterial composition, morphology, and mechanical performance are critical parameters for tissue engineering.
Bioactive cell niche mediating uniform thermal stimulus for BMSC neural differentiation through TRPV1 channel activation
Authors: Dan Wei  , Zeng Mingze , Su Borui , Zhang Yusheng , Wu Kai , Zhou Ting , Wu Chengheng , Sun Jing , Fan Hongsong
Published: June 2023

By incorporating photothermal dopamine domains into hyaluronic acid chains, a biomimetic photothermal hydrogel with matrix-mediated homogeneous thermal stimulus is obtained for promoting neural differentiation of BMSCs under remote light stimulus.
A skin-friendly soft strain sensor with direct skin adhesion enabled by using a non-toxic surfactant
Authors: Park Haechan , Na Myeonghyeon , Shin Donghyung , Kim Daeun , Kim Euna , Kim Sehyun , Lee Donghyun , Sim Kyoseung
Published: June 2023

Tween 80, an eco-friendly surfactant, enables the creation of conductive composites and dry-adhesive films for skin-friendly strain sensors that adhere directly. This wearable technology is vital for smart health systems and human–machine interfaces.
High‐altitude tunnel‐catenary gap impulse discharge characteristics and breakdown voltage correction
Authors: Liao Yi , Jiang Xingliang , Yang Guolin , Hu Jianlin , Zhang Zhijin , Hu Qin , Tan Chen , Wu Haitao
Published: June 2023

Air gap impulse discharge characteristics of railway tunnel‐catenary at high‐altitude are of great significance to the electrical insulation design. The existing altitude correction methods for non‐uniform air gaps are not applicable to tunnel‐catenary. To investigate the impulse discharge characteristics of the tunnel‐catenary, a typical structural model was built in an artificial climate chamber. Different altitudes were simulated by adjusting the atmospheric pressure. The 50% breakdown voltages of the 300–700 mm tunnel‐catenary gap were tested at 243–4000 m. The test found that the altitude/atmospheric pressure and gap length have an evident effect on the 50% impulse breakdown voltage, and the influence of humidity is relatively small. The polarity effect was analysed by streamer theory. The {d, P, h} parameter method was employed to obtain the fitting formulas for the impulse breakdown voltage. A high‐altitude correction method for the tunnel‐catenary breakdown voltage based on 1 km altitude was proposed. Field natural tests were conducted to verify the accuracy of the proposed method. The results show that the breakdown voltage obtained by the correction method has an average error of 3.66% in the results of the field tests, indicating that the method has engineering application prospects.
Optimal design and operation of damping controllers in PV–wind integrated sustainable energy grids considering system uncertainties
Authors: Darabian Mohsen , Jabari Farkhondeh , Ahmad Khani Mohsen
Published: June 2023

This paper aims to present an optimization method for the best bus selection (BBS) in the large‐scale power systems in order to send the input signals to the damping controllers. In this regard, a submodular function is first defined to calculate the distance between the unstable vectors of the system and the controllability Gramian leading to find a set of buses for installation of the damping controllers. Based on the results obtained from the BBS approach, the number of candidate buses will be increased to deal with the inter‐area oscillations by introducing an event‐triggered based auxiliary scheme. According to the candidate buses and the power system operating condition, the most critical buses of the candidate set is allowed to participate as the input signals of damping controllers to reduce the inter‐area oscillations. The proposed algorithm is implemented on an interconnected large power system in the presence of wind and solar farms. These renewable energy resources are connected to the power system through the multi‐terminal DC network, so that their power products can be damped and injected into the power grid by designing the damping controllers. The simulations have been analysed using MATLAB software under different scenarios.
Thermal instability as a constraint for warm X-ray coronas in active galactic nuclei
Authors: Gronkiewicz Dominik , Różańska Agata , Petrucci Pierre-Olivier , Belmont Renaud
Published: June 2023

Context. Warm coronas offer a plausible explanation behind the soft X-ray excess in active galactic nuclei (AGNs). This paper presents the self-consistent modeling of an accretion disk with an optically thick corona, where the gas is heated by magneto-rotational instability dynamo (MRI) and is simultaneously cooled by radiation which undergoes free-free absorption and Compton scattering.

Aims. We determined the parameters of a warm corona in an AGN using disk-corona structure model that takes into account magnetic and radiation pressure. We aim to show the role of thermal instability (TI) as a constraint for warm, optically thick X-ray coronas in AGNs.

Methods. With the use of relaxation code, we calculated the vertical solution of the disk driven by MRI, together with radiative transfer in hydrostatic and radiative equilibrium. This has allowed us to point out how TI affects the corona for a wide range of global parameters.

Results. We show that magnetic heating is strong enough to heat the upper layers of the accretion disk atmosphere, which form the warm corona covering the disk. Magnetic pressure does not remove TI caused by radiative processes operating in X-ray emitting plasma. TI disappears only in case of accretion rates higher than 0.2 of Eddington, and high magnetic field parameter αB > 0.1.

Conclusions. TI plays the major role in the formation of the warm corona above magnetically driven accretion disk in an AGN. The warm, Compton cooled corona, responsible for soft X-ray excess, resulting from our model typically exhibits temperatures in the range of 0.01–2 keV and optical depths of even up to 50, in agreement with recent observations.
Cosmic census: Relative distributions of dark matter, galaxies, and diffuse gas
Authors: Kou Raphaël , Bartlett James G.
Published: June 2023

Galaxies, diffuse gas, and dark matter make up the cosmic web that defines the large-scale structure of the Universe. We constrained the joint distribution of these constituents by cross-correlating galaxy samples binned by stellar mass from the Sloan Digital Sky Survey CMASS catalog with maps of lensing convergence and the thermal Sunyaev-Zeldovich (tSZ) effect from the Planck mission. Fitting a halo-based model to our measured angular power spectra (galaxy-galaxy, galaxy-lensing convergence, and galaxy-tSZ) at a median redshift of z = 0.53, we detected variation with stellar mass of the galaxy satellite fraction and galaxy spatial distribution within host halos. We find a tSZ-halo hydrostatic mass bias, bh, such that (1 − bh) = 0.6 ± 0.05, with a hint of a larger bias, bh, at the high stellar mass end. The normalization of the galaxy-cosmic microwave background lensing convergence cross-power spectrum shows that galaxies trace the matter distribution without an indication of stochasticity (A = 0.98 ± 0.09). We forecast that next-generation cosmic microwave background experiments will improve the constraints on the hydrostatic bias by a factor of two and will be able to constrain the small-scale distribution of dark matter, hence informing the theory of feedback processes.