bluuebunny/crossref_metadata_2025 huggingface dataset:
Drift of a Drowning Victim in Rivers: Conceptualization and Global Sensitivity Analysis Under Idealized Flow Conditions
Authors: Delhez C. , Rivière N. , Erpicum S. , Pirotton M. , Archambeau P. , Arnst M. , Bierens J. , Dewals B.
Published: October 2023

We present a conceptual model of the drift of a drowning victim in a river, accounting for the mechanical effects of body decomposition. The model was tested under idealized flow conditions (uniform flow) and a global sensitivity analysis was performed. Uncertainties in body morphology, flow‐body interaction parameters (e.g., drag coefficient) and drowning characteristics were considered. The results emphasize the importance of predicting the body vertical position since it considerably influences the streamwise body drift velocity, due to the significant difference between near‐surface and near‐bed velocity. The results also highlight the value of testimonies providing information on body mass and height, as decreasing uncertainty on these input data strongly reduces uncertainties on the predicted body streamwise position. Next step of the research will consist in coupling the model with an Eulerian multi‐dimensional model of river hydrodynamics.
Atmospheric Tides at Low Latitudes in the Martian Upper Atmosphere Observed by MAVEN IUVS
Authors: Fu Menghao , Ren Zhipeng , Cui Jun , Zhou Xu , Wu Zhaopeng , Fan Kai
Published: October 2023

The present work studies the variation of the wave 3 structure in the Martian upper atmosphere at low latitudes. CO2 densities produced by the Imaging Ultraviolet Spectrograph (IUVS) onboard the Mars Atmosphere and Volatile EvolutioN spacecraft from October 2014 to September 2021 are utilized to study the variation of the wave 3 structure under different seasons. By normalizing the densities to a fixed Extreme Ultraviolet level and applying harmonic fitting techniques, the wave 3 structures are derived from the IUVS observations. We find that the wave 3 structure tends to propagate eastward with increasing local time and altitude at low latitudes, which is consistent with the variability of the wave 3 structure at high latitudes. The altitudinal variation of the wave 3 structure also indicates that the dissipation effects become essential in the Martian upper atmosphere. By comparing the shifting speed of the wave structure with the phase speed of prominent tides in different seasons, we find that DE2 and SE1 jointly generate the wave 3 structure at low latitudes. This is confirmed by the seasonal variations of DE2 and SE1 proposed by Mars Climate Database (MCD) latitude‐Ls predictions. Comparisons of the MCD predictions with the height‐latitude amplitude distributions of the wave 3 structure reveal the existence of both DE2 and SE1 tides. By decomposing the wave 3 structure into latitudinal symmetric and antisymmetric components and comparing it with the first few Hough modes of DE2 and SE1, we confirm that DE2 and SE1 are the possible candidates that generate the wave 3 structure.
Riverine Dissolved Inorganic Carbon Export From the Southeast Alaskan Drainage Basin With Implications for Coastal Ocean Processes
Authors: Harley John R. , Biles Frances E. , Brooks Mariela K. , Fellman Jason , Hood Eran , D’Amore David V.
Published: October 2023

Dissolved inorganic carbon (DIC) represents an important but poorly constrained form of lateral carbon flux to the oceans. With high precipitation rates, large glaciers, and dense temperate rainforest, Southeast Alaska plays a critical role in the transport of carbon to the Gulf of Alaska (GOA). Previous estimates of DIC flux across the Southeast Alaska Drainage Basin (SEAKDB) are poorly constrained in space and time. Our goal was to incorporate recent measurements of DIC concentrations with previous measurements from the U.S. Geological Survey in order to model the spatial and temporal patterns of riverine DIC transport from SEAK to the GOA. We aggregated DIC concentration measurements from 1957 to 2020 and associated measurements of mean daily discharge. We then constructed load estimation models to generate concentration predictions across 24 watersheds. By spatially matching measurements of DIC with SEAKDB watersheds, we extrapolated concentration predictions across 2,455 watersheds encompassing approximately 190,000 km2. Models were aggregated according to two factors, the presence of karst and the discharge regime. Finally, monthly flux predictions were generated for each watershed using predicted concentrations and runoff estimates from the Distributed Climate Water Balance Model. Mean annual DIC flux from the SEAKDB was 2.36 Tg C with an average yield of 12.52 g C m−2. Both karst presence and flow regimes modified DIC flux and speciation across coastal marine areas. The high resolution of DIC flux estimates will provide useful inputs for describing seasonal C dynamics, and further refines our understanding of C budgets in the Pacific temperate rainforest and the surrounding marine environment.
Spatially Intensive Patterns of Water Clarity in Reservoirs Determined Rapidly With Sensor‐Equipped Boats and Satellites
Authors: Powers Stephen M. , Barnard Malcolm A. , Macleod Malcolm S. , Miller Lacy A. , Wagner Nicole D.
Published: October 2023

Optical water quality affects the quantity and spectral composition of underwater light available to photoautotrophs along with light reflected off the water surface. In reservoirs, prominent gradients for optical water quality and clarity measures occur between inlets and outlets, allowing rapid surveys of ecosystem structure across diverse conditions along with tests of relationships between in situ and remotely sensed water indices. We used a sensor‐equipped boat in a clay‐rich subtropical drinking water reservoir to examine continuous spatial patterns of water clarity and the relationship between in‐lake turbidity and normalized difference turbidity index (ndti) from Sentinel 2 imagery acquired on the same date. Over the 62.3 km boat path, surface turbidity varied between 14 and 85 NTU (mean = 30), with highest values in shallower water near the main inlet. Results indicated a strong linear relationship between sensor turbidity and lab‐determined turbidity. A positive relationship between the satellite turbidity index and in‐lake turbidity, combined with a negative exponential relationship between Secchi depth and turbidity, provided a basis for predicting water clarity metrics continuously over the entire lake surface. In this turbid water body, predicted Secchi depth and turbidity over the whole lake had means of 0.22 m and 54 NTU, with 75% of the lake area <0.29 m and >26 NTU. Pursuit of general relationships involving optical properties of water from high‐speed, data‐intensive spatial surveys and remotely sensed surface reflectance facilitates further development of spatially explicit models of aquatic systems.
Fabrication of a three-dimensional micro/nanocarbon structure with sub-10 nm carbon fiber arrays based on the nanoforming and pyrolysis of polyacrylonitrile-based jet fibers
Authors: Deng Jufeng , Liu Chong , Song Dian , Madou Marc
Published: October 2023

To produce a three-dimensional micro/nanocarbon structure, a manufacturing design technique for sub-10 nm carbon fiber arrays on three-dimensional carbon micropillars has been developed; the method involves initiating electrostatic jetting, forming submicron-to-nanoscale PAN-based fibers, and maximizing the shrinkage from polyacrylonitrile (PAN)-based fibers to carbon fibers. Nanoforming and nanodepositing methods for polyacrylonitrile-based jet fibers as precursors of carbon fibers are proposed for the processing design of electrostatic jet initiation and for the forming design of submicron-to-nanoscale PAN-based fibers by establishing and analyzing mathematical models that include the diameter and tensile stress values of jet fibers and the electric field intensity values on the surfaces of carbon micropillars. In accordance with these methods, an array of jet fibers with diameters of ~80 nm is experimentally formed based on the thinning of the electrospinning fluid on top of a dispensing needle, the poking of drum into an electrospinning droplet, and the controlling of the needle–drum distance. When converting thin PAN-based jet fibers to carbon fibers, a pyrolysis method consisting of the suspension of jet nanofibers between carbon micropillars, the bond between the fibers and the surface of the carbon micropillar, and the control of micropillar spacing, stabilization temperature, and carbonation rate is presented to maximize the shrinkage from PAN-based fibers to carbon fibers and to form sub-10 nm carbon fiber arrays between three-dimensional carbon micropillars. The manufacturing design of a three-dimensional micro/nanocarbon structure can produce thin PAN-based jet nanofibers and nanofiber arrays aligned on micropillar surfaces, obtain shrinkage levels reaching 96% and incorporate sub-10 nm carbon fibers into three-dimensional carbon micropillars; these actions provide new research opportunities for correlated three-dimensional micro/nanocarbon structures that have not previously been technically possible.
Emerging role of the host microbiome in neuropsychiatric disorders: overview and future directions
Authors: Hashimoto Kenji
Published: October 2023

The human body harbors a diverse ecosystem of microorganisms, including bacteria, viruses, and fungi, collectively known as the microbiota. Current research is increasingly focusing on the potential association between the microbiota and various neuropsychiatric disorders. The microbiota resides in various parts of the body, such as the oral cavity, nasal passages, lungs, gut, skin, bladder, and vagina. The gut microbiota in the gastrointestinal tract has received particular attention due to its high abundance and its potential role in psychiatric and neurodegenerative disorders. However, the microbiota presents in other body tissues, though less abundant, also plays crucial role in immune system and human homeostasis, thus influencing the development and progression of neuropsychiatric disorders. For example, oral microbiota imbalance and associated periodontitis might increase the risk for neuropsychiatric disorders. Additionally, studies using the postmortem brain samples have detected the widespread presence of oral bacteria in the brains of patients with Alzheimer’s disease. This article provides an overview of the emerging role of the host microbiota in neuropsychiatric disorders and discusses future directions, such as underlying biological mechanisms, reliable biomarkers associated with the host microbiota, and microbiota-targeted interventions, for research in this field.
Quality of childcare and delayed child development in left-behind children in China
Authors: Lin Kelly , Zhou Yu-ming , Ma Hai-ping , He Fan , Huang Xiao-na , Tian Xiao-bo , Zheng Yi , Sun Jing
Published: October 2023

Background

Inequalities in job opportunities and income prompts many Chinese parents to leave rural regions to work in urban regions. Their children are left behind in rural regions, subjected to worse quality of childcare that jeopardizes their development. This study aimed to examine the association between quality of childcare and delayed child development in under-three years children left behind in China.

Methods

Cross-sectional national survey was conducted in children left behind in rural China in 2017. Exploratory and confirmatory factor analysis was used to develop a quality of childcare index. Mutlilevel analyses determined factors associated with quality of childcare and child development on a province and individual level.

Result

The largest population of at-risk children left behind were found in higher-GDP provinces. Children left behind had the lowest mean quality of childcare score. Multilevel analysis found that province level accounted for a great proportion of variance observed.

Conclusions

While migration to urban regions for work may improve household income, a trade-off in worse quality of childcare and developmental delays exists. With improving household income often being the greatest contributing factor for parental migration, policies to reduce inequalities in job opportunities and wealth between rural and urban regions are required.

Impact

Previous studies identified higher prevalence of developmental delays in children left behind in China. However, quality of childcare has not been examined.

Based on WHO’s Nurturing Care Framework, we developed a quality of childcare index to assess its association with child development in children left behind.

Greatest proportion of children left behind at-risk of developmental delays resided in higher-GDP states, indicating a trade-off in worse quality of childcare and developmental delays.

Since improving household income is the main factor for parental migration, policies to close inequalities in job opportunities and wealth between rural and urban regions are required.
Epigenetic regulation of TP53 is involved in prostate cancer radioresistance and DNA damage response signaling
Authors: Macedo-Silva Catarina , Miranda-Gonçalves Vera , Tavares Nuno Tiago , Barros-Silva Daniela , Lencart Joana , Lobo João , Oliveira Ângelo , Correia Margareta P. , Altucci Lucia , Jerónimo Carmen
Published: October 2023

External beam radiotherapy (RT) is a leading first-line therapy for prostate cancer (PCa), and, in recent years, significant advances have been accomplished. However, RT resistance can arise and result in long-term recurrence or disease progression in the worst-case scenario. Thus, making crucial the discovery of new targets for PCa radiosensitization. Herein, we generated a radioresistant PCa cell line, and found p53 to be highly expressed in radioresistant PCa cells, as well as in PCa patients with recurrent/disease progression submitted to RT. Mechanism dissection revealed that RT could promote p53 expression via epigenetic modulation. Specifically, a decrease of H3K27me3 occupancy at TP53 gene promoter, due to increased KDM6B activity, was observed in radioresistant PCa cells. Furthermore, p53 is essential for efficient DNA damage signaling response and cell recovery upon stress induction by prolonged fractionated irradiation. Remarkably, KDM6B inhibition by GSK-J4 significantly decreased p53 expression, consequently attenuating the radioresistant phenotype of PCa cells and hampering in vivo 3D tumor formation. Overall, this work contributes to improve the understanding of p53 as a mediator of signaling transduction in DNA damage repair, as well as the impact of epigenetic targeting for PCa radiosensitization.
Pericyte detachment and renal congestion involve interstitial injury and fibrosis in Dahl salt-sensitive rats and humans with heart failure
Authors: Ito Hiroki , Hirose Takuo , Sato Shigemitsu , Takahashi Chika , Ishikawa Risa , Endo Akari , Kamada Ayaka , Oba-Yabana Ikuko , Kimura Tomoyoshi , Murakami Kazuhiro , Nakamura Yasuhiro , Takahashi Kazuhiro , Mori Takefumi
Published: October 2023

Congestive heart failure produces fluid volume overload, central and renal venous pressure elevation, and consequently renal congestion, which results in worsening renal function. Pericyte detachment and pericyte-myofibroblast transition (PMT) were linked to renal interstitial fibrosis. Dahl salt-sensitive hypertensive (DahlS) rats are a non-surgical renal congestion model. The relation, however, between renal interstitial damage, pericyte morphology, and PMT in the renal congestion of DahlS rats has not been reported. DahlS rats (8-week-old) were fed normal salt (NS, 0.4% NaCl) or high salt (HS, 4% NaCl), and the left kidney was decapsulated to reduce renal interstitial hydrostatic pressure (RIHP) at 9 weeks old. One week after capsulotomy, both kidneys were analyzed by molecular and histological techniques. Renal pericyte structure was assessed in the body donors with/without venous stasis. Markers of tubulointerstitial damage, interstitial fibrosis, and PMT were upregulated in the right non-decapsulated kidney of DahlS rats fed HS. Renal tubular injury and fibrosis were detected in the HS diet groups in histological analysis. Pericyte detachment was observed in the right non-decapsulated kidney of DahlS rats fed HS by low vacuum-scanning electron microscopy. Decapsulation in DahlS rats fed HS attenuated these findings. Also, renal pericytes detached from the vascular wall in patients with heart failure. These results suggest that pericyte detachment and PMT induced by increased RIHP are responsible for tubulointerstitial injury and fibrosis in DahlS rats and humans with renal congestion. Renal venous congestion and subsequent physiological changes could be therapeutic targets for renal damage in cardiorenal syndrome.
Clinically significant germline pathogenic variants are missed by tumor genomic sequencing
Authors: Stout Leigh Anne , Hunter Cynthia , Schroeder Courtney , Kassem Nawal , Schneider Bryan P.
Published: October 2023

A germline pathogenic variant may be present even if the results of tumor genomic sequencing do not suggest one. There are key differences in the assay design and reporting of variants between germline and somatic laboratories. When appropriate, both tests should be completed to aid in therapy decisions and determining optimal screening and risk-reduction interventions.
Quantum simulation of preferred tautomeric state prediction
Authors: Shee Yu , Yeh Tzu-Lan , Hsiao Jen-Yueh , Yang Ann , Lin Yen-Chu , Hsieh Min-Hsiu
Published: October 2023

Prediction of tautomers plays an essential role in computer-aided drug discovery. However, it remains a challenging task nowadays to accurately predict the canonical tautomeric form of a given drug-like molecule. Lack of extensive tautomer databases, most likely due to the difficulty in experimental studies, hampers the development of effective empirical methods for tautomer predictions. A more accurate estimation of the stable tautomeric form can be achieved by quantum chemistry calculations. Yet, the computational cost required prevents quantum chemistry calculation as a standard tool for tautomer prediction in computer-aided drug discovery. In this paper we propose a hybrid quantum chemistry-quantum computation workflow to efficiently predict the dominant tautomeric form. Specifically, we select active-space molecular orbitals based on quantum chemistry methods. Then we utilize efficient encoding methods to map the Hamiltonian onto quantum devices to reduce the qubit resources and circuit depth. Finally, variational quantum eigensolver (VQE) algorithms are employed for ground state estimation where hardware-efficient ansatz circuits are used. To demonstrate the applicability of our methodology, we perform experiments on two tautomeric systems: acetone and Edaravone, each having 52 and 150 spin-orbitals in the Slater Type Orbital - 3 Gaussian (STO-3G) basis set, respectively. Our numerical results show that their tautomeric state prediction agrees with the Coupled Cluster Singles and Doubles (CCSD) benchmarks. Moreover, the required quantum resources are efficient: in the example of Edaravone, we could achieve chemical accuracy with only eight qubits and 80 two-qubit gates.
Regioselective, catalytic 1,1-difluorination of enynes
Authors: Wang Zi-Xuan , Livingstone Keith , Hümpel Carla , Daniliuc Constantin G. , Mück-Lichtenfeld Christian , Gilmour Ryan
Published: October 2023

Fluorinated small molecules are prevalent across the functional small-molecule spectrum, but the scarcity of naturally occurring sources creates an opportunity for creative endeavour in developing routes to access these important materials. Iodine(I)/iodine(III) catalysis has proven to be particularly well-suited to this task, enabling abundant alkene substrates to be readily intercepted by in situ-generated λ3-iodanes and processed to high-value (di)fluorinated products. These organocatalysis paradigms often emulate metal-based processes by engaging the π bond and, in the case of styrenes, facilitating fluorinative phenonium-ion rearrangements to generate difluoromethylene units. Here we demonstrate that enynes are competent proxies for styrenes, thereby mitigating the recurrent need for aryl substituents, and enabling highly versatile homopropargylic difluorides to be generated in an operationally simple manner. The scope of the method is disclosed, together with application in target synthesis (>30 examples, up to >90% yield).
Genome-wide association meta-analysis identifies risk loci for abdominal aortic aneurysm and highlights PCSK9 as a therapeutic target
Authors: Roychowdhury Tanmoy , Klarin Derek , Levin Michael G. , Spin Joshua M. , Rhee Yae Hyun , Deng Alicia , Headley Colwyn A. , Tsao Noah L. , Gellatly Corry , Zuber Verena , Shen Fred , Hornsby Whitney E. , Laursen Ina Holst , Verma Shefali S. , Locke Adam E. , Einarsson Gudmundur , Thorleifsson Gudmar , Graham Sarah E. , Dikilitas Ozan , Pattee Jack W. , Judy Renae L. , Pauls-Verges Ferran , Nielsen Jonas B. , Wolford Brooke N. , Brumpton Ben M. , Dilmé Jaume , Peypoch Olga , Juscafresa Laura Calsina , Edwards Todd L. , Li Dadong , Banasik Karina , Brunak Søren , Jacobsen Rikke L. , Garcia-Barrio Minerva T. , Zhang Jifeng , Rasmussen Lars M. , Lee Regent , Handa Ashok , Wanhainen Anders , Mani Kevin , Lindholt Jes S. , Obel Lasse M. , Strauss Ewa , Oszkinis Grzegorz , Nelson Christopher P. , Saxby Katie L. , van Herwaarden Joost A. , van der Laan Sander W. , van Setten Jessica , Camacho Mercedes , Davis Frank M. , Wasikowski Rachael , Tsoi Lam C. , Gudjonsson Johann E. , Eliason Jonathan L. , Coleman Dawn M. , Henke Peter K. , Ganesh Santhi K. , Chen Y. Eugene , Guan Weihua , Pankow James S. , Pankratz Nathan , Pedersen Ole B. , Erikstrup Christian , Tang Weihong , Hveem Kristian , Gudbjartsson Daniel , Gretarsdottir Solveig , Thorsteinsdottir Unnur , Holm Hilma , Stefansson Kari , Ferreira Manuel A. , Baras Aris , Kullo Iftikhar J. , Ritchie Marylyn D. , Christensen Alex H. , Iversen Kasper K. , Eldrup Nikolaj , Sillesen Henrik , Ostrowski Sisse R. , Bundgaard Henning , Ullum Henrik , Burgess Stephen , Gill Dipender , Gallagher Katherine , Sabater-Lleal Maria ,   DiscovEHR,   Regeneron Genetics Center,   UK Aneurysm Growth Study, Dudbridge Frank , Samani Nilesh J. ,   DBDS Genomic Consortium,   VA Million Veteran Program, Surakka Ida , Jones Gregory T. , Bown Matthew J. , Tsao Philip S. , Willer Cristen J. , Damrauer Scott M.
Published: October 2023

Abdominal aortic aneurysm (AAA) is a common disease with substantial heritability. In this study, we performed a genome-wide association meta-analysis from 14 discovery cohorts and uncovered 141 independent associations, including 97 previously unreported loci. A polygenic risk score derived from meta-analysis explained AAA risk beyond clinical risk factors. Genes at AAA risk loci indicate involvement of lipid metabolism, vascular development and remodeling, extracellular matrix dysregulation and inflammation as key mechanisms in AAA pathogenesis. These genes also indicate overlap between the development of AAA and other monogenic aortopathies, particularly via transforming growth factor β signaling. Motivated by the strong evidence for the role of lipid metabolism in AAA, we used Mendelian randomization to establish the central role of nonhigh-density lipoprotein cholesterol in AAA and identified the opportunity for repurposing of proprotein convertase, subtilisin/kexin-type 9 (PCSK9) inhibitors. This was supported by a study demonstrating that PCSK9 loss of function prevented the development of AAA in a preclinical mouse model.
Resmetirom for nonalcoholic fatty liver disease: a randomized, double-blind, placebo-controlled phase 3 trial
Authors: Harrison Stephen A. , Taub Rebecca , Neff Guy W. , Lucas K. Jean , Labriola Dominic , Moussa Sam E. , Alkhouri Naim , Bashir Mustafa R.
Published: October 2023

Nonalcoholic steatohepatitis (NASH) is a progressive liver disease with no approved treatment. MAESTRO-NAFLD-1 was a 52-week randomized, double-blind, placebo-controlled phase 3 trial evaluating the safety of resmetirom in adults with nonalcoholic fatty liver disease and presumed NASH. Patients were randomized to three double-blind arms (100 mg resmetirom (n = 325), 80 mg resmetirom (n = 327) or placebo (n = 320)) or open-label 100 mg resmetirom (n = 171). The primary end point was incidence of treatment-emergent adverse events (TEAEs) over 52 weeks and key secondary end points were LDL-C, apoB, triglycerides (over 24 weeks), hepatic fat (over 16 and 52 weeks) and liver stiffness (over 52 weeks). Resmetirom was safe and well tolerated. TEAEs occurred in 86.5% (open-label 100 mg resmetirom), 86.1% (100 mg resmetirom), 88.4% (80 mg resmetirom) and 81.8% (placebo) of patients. TEAEs in excess of placebo included diarrhea and nausea at the initiation of treatment. Key secondary end points included least square means difference from placebo at 80 mg, 100 mg resmetirom: LDL-C (−11.1%, −12.6%), apoB (−15.6%, −18.0%), triglycerides (−15.4%, −20.4%), 16-week hepatic fat (−34.9%, −38.6%), (P < 0.0001) and liver stiffness (−1.02, −1.70) and 52-week hepatic fat (−28.8, −33.9). These findings demonstrate resmetirom was safe and well tolerated in adults with presumed NASH, supporting a role for further clinical development. (ClinicalTrials.gov identifier NCT04197479).
Model metamers reveal divergent invariances between biological and artificial neural networks
Authors: Feather Jenelle , Leclerc Guillaume , Mądry Aleksander , McDermott Josh H.
Published: October 2023

Deep neural network models of sensory systems are often proposed to learn representational transformations with invariances like those in the brain. To reveal these invariances, we generated ‘model metamers’, stimuli whose activations within a model stage are matched to those of a natural stimulus. Metamers for state-of-the-art supervised and unsupervised neural network models of vision and audition were often completely unrecognizable to humans when generated from late model stages, suggesting differences between model and human invariances. Targeted model changes improved human recognizability of model metamers but did not eliminate the overall human–model discrepancy. The human recognizability of a model’s metamers was well predicted by their recognizability by other models, suggesting that models contain idiosyncratic invariances in addition to those required by the task. Metamer recognizability dissociated from both traditional brain-based benchmarks and adversarial vulnerability, revealing a distinct failure mode of existing sensory models and providing a complementary benchmark for model assessment.
Ionothermal synthesis of magnetic N-doped porous carbon to immobilize Pd nanoparticles as an efficient nanocatalyst for the reduction of nitroaromatic compounds
Authors: Taheri Sahar , Heravi Majid M. , Saljooqi Asma
Published: October 2023

Carbon materials play important roles as catalysts or catalyst supports for reduction reactions owing to their high porosity, large specific surface area, great electron conductivity, and excellent chemical stability. In this paper, a mesoporous N-doped carbon substrate (exhibited as N–C) has been synthesized by ionothermal carbonization of glucose in the presence of histidine. The N–C substrate was modified by Fe3O4 nanoparticles (N–C/Fe3O4), and then Pd nanoparticles were stabilized on the magnetic substrate to synthesize an eco-friendly Pd catalyst with high efficiency, magnetic, reusability, recoverability, and great stability. To characterize the Pd/Fe3O4–N–C nanocatalyst, different microscopic and spectroscopic methods such as FT-IR, XRD, SEM/EDX, and TEM were applied. Moreover, Pd/Fe3O4–N–C showed high catalytic activity in reducing nitroaromatic compounds in water at ambient temperatures when NaBH4 was used as a reducing agent. The provided nanocatalyst's great catalytic durability and power can be attributed to the synergetic interaction among well-dispersed Pd nanoparticles and N-doped carbonaceous support.
Thermodynamic modelling of cements clinkering process as a tool for optimising the proportioning of raw meals containing alternative materials
Authors: Costa Ana R. D. , Coppe Mateus V. , Bielefeldt Wagner V. , Bernal Susan A. , Black Leon , Kirchheim Ana Paula , Gonçalves Jardel P.
Published: October 2023

The valorisation of waste or by-products in Portland clinker production is a promising alternative for developing sustainable cements. The complexity of the chemical reactions during clinkering demands an adequate dosing method that considers the effect of feedstock impurities to maximise the potential substitution of natural resources by waste or by-products, while guaranteeing the clinker reactivity requirements. This study proposes a raw meal proportioning methodology for optimising co-processing of natural feedstocks with alternative raw materials in clinker production, intending to reduce the content of natural raw materials needed, while promoting an optimal clinker reactivity. A thermodynamic modelling sequence was developed considering the variability of raw materials composition and heating temperatures. The model was then validated by comparing simulation outcomes with results reported in previous studies. An experimental case study was conducted for validation of the proposed method using a spent fluid catalytic cracking catalyst (SFCC), a by-product from the oil industry as an alternative alumina source during clinkering. The modelling simulations indicated that substitution of natural feedstocks by 15 wt% SFCC promotes the formation of reactive clinkers with more than 54% tricalcium silicate (C3S). Mixes with the potential to form the highest C3S were then produced, and heating microscopy fusibility testing was applied for evaluating the clinkers’ stability. The main factors governing the reactivity and stability of the clinker phases were the melt phase content, alumina modulus, and formation of C3S and dicalcium silicate (C2S). The self-pulverisation of clinker during cooling was observed in selected mixes, and it is potentially associated with high viscosity and low Fe content in the melt phase. The proposed framework enables optimisation of the dosing of raw meals containing alternative alumina-rich feedstocks for clinker production and allows a deeper interpretation of limited sets of empirical data.
Modeling of formation damage during smart water flooding in sandstone reservoirs
Authors: Bagrezaie Mohammad Amin , Dabir Bahram , Rashidi Fariborz , Moazzeni Ali Reza
Published: October 2023

Impairment of permeability has been observed as an effective factor in production decline during secondary and tertiary recovery processes such as water flooding. Among different permeability damage mechanisms, fines migration and deposition is known as the main mechanism which occurs due to pore throat clogging and blocking. Because injected water and formation water are usually incompatible, permeability damage evaluation and scale formation prediction must be done before the water flooding process in the oil field is implemented. For this purpose, compatibility tests and core flood experiments are common, but experimental approaches with time and facility limitations are expensive. Thus, by decreasing the time required for conducting experiments, modeling approaches can replace the routine laboratory experiments. Based on thermodynamic balance and the solubility of ions in water, scale development due to seawater injection in an Iranian oil field was predicted in this work using the OLI ScaleChem software. After that, it was suggested that special water be introduced to help reduce the amount of scales that had accumulated in the rock pore space. The extent of permeability damage in various seawater injection scenarios was then assessed via dynamic core flood experiments. Finally, scales-seawater injection into the core was simulated using digital core analysis (DCA) results and the pore scale modeling approach. The core flood experiment data are consistent with the scale formation prediction made by the OLI ScaleChem software, which indicates that smart water can be determined by optimizing the salinity and ion content of injected water. Also, results of permeability damage prediction by our modeling approach have good agreement with the core flood experiment data. Therefore, our modeling approach can replace the conventional core flood experiments as a low-cost method with high computational efficiency and high enough accuracy to evaluate formation damage in the water flooding process.
Prevalence and predictors of tuberculosis among HIV patients who completed isoniazid preventive therapy (IPT) at Reach out Mbuya community health initiative
Authors: Sekayi Wycliff , Namyalo Edity , Namayanja Josephine , Kungu Joseph M.
Published: October 2023

Tuberculosis (TB) continues to be the leading cause of morbidity and mortality among human immunodeficiency virus (HIV) infected individuals in Sub Saharan Africa, including Uganda. Isoniazid prophylaxis therapy (IPT) is a major public health intervention to limit tuberculosis disease among people living with HIV. However, there is limited information about the influence of IPT on TB disease incidence and its associated risk factors among HIV positive patients in Uganda especially at Reach out-Mbuya community health initiative hence the study. A cross sectional study was conducted among HIV positive adult patients who completed a 6-months long daily treatment of Isoniazid preventive therapy. Sputum samples and urine samples were collected and analysed using Gene Xpert and lateral flow urine Lipoarabinomannan (LF-LAM) tests respectively for presence of Tuberculosis disease. Data analysis was performed using STATA (version 14). Bivariate and multivariate logistic regression were performed to assess the risk factors associated with tuberculosis among the study population and significance estimated at 95% confidence level. A total of 103 HIV positive adults was studied. The mean age of the participants was 42.1 (10.5) and median age was 43 (IQR = 16). The prevalence of tuberculosis disease among HIV positive adult patients who completed Isoniazid preventive therapy was 5.8% (6/103). Counselling, the only significant factor, reduced the likelihood of occurrence of TB disease among HIV patients on IPT treatment (aOR:0.028, P-value < 0.001). A low prevalence of TB disease was observed among HIV patients on IPT treatment. Counselling is a protective factor of TB disease among HIV patients on IPT treatment.
Large eddy simulation on wind-induced interference effects of staggered chamfered square cylinders
Authors: Cao Wenlong , Wang Xueyan , Liu Yubo , Yin Yujie , Yang Jian , An Jianhui
Published: October 2023

Chamfered corners in buildings are the main means to reduce the control effect of wind load on the structure, and the interference effect of chamfered buildings cannot be ignored. At present, only the mutual interference coefficients of square and rectangular section buildings are given in the Chinese code, without the interference effect of chamfered buildings being specified. Therefore, in this paper, aerodynamic force and wind pressure coefficients of chamfered square cylinders of different spacing are obtained by the large eddy simulation method. Wind load characteristics, non-Gaussian characteristics and interference effects of chamfered square cylinders with different arrangements are studied based on aerodynamic coefficients, wind pressure coefficients and interference coefficients. The results show that when the wall y plus value is 1, the large eddy simulation is the most accurate to simulate the wind load and wind field parameters. Besides, the aerodynamic effects, non-Gaussian characteristics and interference effects between the chamfered square cylinders are mainly controlled by the cross-wind interval and the spacing (4.0, 4.0) is the characteristic coordinate. That means, when the spacing is smaller than this coordinate, the interference effect of the square cylinder is more obvious. When the spacing coordinate is greater than (4.0, 4.0), the aerodynamic coefficients and non-Gaussian regional distributions of the principal square cylinder and the isolated cylinder are the same, and the interference factor approaches 1.
Prognostic analysis of cutaneous Kaposi sarcoma based on a competing risk model
Authors: Qian Bei , Qian Ying , Xiao Peng , Guo Liang
Published: October 2023

The data regarding the prognosis of cutaneous Kaposi sarcoma (KS) was limited. The current study aimed to explore the risk factors and develop a predictive model for the prognosis of cutaneous KS patients. Data were extracted from Surveillance, Epidemiology, and End Results database from 2000 to 2018 and randomly divided into training and validation cohort. The Kaplan–Meier analysis, cumulative incidence function based on the competing risk model and Fine–Gray multivariable regression model was used to identify the prognostic factors and then construct a 5-, 10-, and 15-year KS-specific death (KSSD) nomogram for patients. The concordance index (C-index), area under the curve (AUC) of operating characteristics and calibration plots were used to evaluate the performance of the model. The clinical utility of the model was measured by decision curve analysis (DCA). In 2257 cutaneous KS patients identified from database, the overall median survival time was about 13 years. Radiotherapy (p = 0.013) and surgery (p < 0.001) could lower the KSSD, while chemotherapy (p = 0.042) and surgery (p < 0.001) could increase the overall survival (OS) of patients with metastatic and localized lesions, respectively. Race, number of lesions, surgery, extent of disease, year of diagnosis and age were identified as risk factors associated with cutaneous KS-specific survival. Performance of the nomogram was validated by calibration and discrimination, with C‐index values of 0.709 and AUC for 5-, 10-, and 15-year-KSSD of 0.739, 0.728 and 0.725 respectively. DCA indicated that the nomogram had good net benefits in clinical scenarios. Using a competing-risk model, this study firstly identified the prognostic factors, and constructed a validated nomogram to provide individualized assessment and reliable prognostic prediction for cutaneous KS patients.
PHF5A is a potential diagnostic, prognostic, and immunological biomarker in pan-cancer
Authors: Ding Na , Li Meiping , Zhao Xiaokun
Published: October 2023

Studying the molecular mechanisms and regulatory functions of genes is crucial for exploring new approaches and tactics in cancer therapy. Studies have shown that the aberrant expression of PHF5A in tumors is linked to the origin and advancement of multiple cancers. However, its role in diagnosis, prognosis, and immunological prediction has not been comprehensively investigated in a pan-cancer analysis. Using several bioinformatic tools, we conducted a systematic examination of the potential carcinogenesis of PHF5A in various tumors from multiple aspects. Our analysis indicated that PHF5A expression varied between normal and tumor tissues and was linked to clinical diagnosis and prognosis in various cancers. The results confirmed a notable variation in the levels of PHF5A promoter methylation among several types of primary tumor and normal tissues and methylation of the PHF5A promoter played a guiding role in prognosis in some cancers. According to our findings, PHF5A played a critical role in tumor immunity and it might be an excellent target for anticancer immunotherapy. To sum up, PHF5A can be used in pan-cancer diagnostics, prognostics, and immunotherapy.
Development of a mobile laboratory system in hydrogen fuel cell buses and evaluation of the performance for COVID-19 RT-PCR testing
Authors: Okude Miho , Suzuki Kenji , Naito Asami , Ebashi Akio , Kusama Tomoka , Kiyotaki Junichi , Akashi Yusaku , Kiyasu Yoshihiko , Kurihara Yoko , Notake Shigeyuki , Takanashi Masaki , Setoyama Tomokazu , Kawakami Yasushi , Suzuki Hiromichi
Published: October 2023

We designed and developed two new types of hydrogen fuel cell (HFC) buses (motorcoach and minibus) with a mobile laboratory system. Feasibility studies have been performed for mobile laboratory testing, particularly for the laboratory performance of COVID-19 RT-PCR (PCR). We evaluated the driving range capability, PCR sample size capacity, turnaround time (TAT), and analytical performance for the detection of SARS-CoV-2. Saliva samples were used for the current study, and the analytical performance was compared with that of the reference PCR. The estimated driving range and sample size capacity of the HFC and HFC minibus were 432 km and 2847 samples, respectively, for the HFC motorcoach and 313 km and 1949 samples for the HFC minibus. For the TAT, the median time between sample submission and completion of PCR was 86 min for the motorcoach and 76 min for the minibus, and the median time between sample submission and electronic reporting of the result to each visitor was 182 min for the motorcoach and 194 min for the minibus. A secondary analysis of 1574 HFC mobile laboratory testing samples was conducted, and all negative samples were found to be negative by reference PCR. Furthermore, all samples were confirmed to be positive by reference PCR or other molecular examinations.
Elucidating the polycyclic aromatic hydrocarbons involved in soot inception
Authors: Shao Can , Wang Qi , Zhang Wen , Bennett Anthony , Li Yang , Guo Junjun , Im Hong G. , Roberts William L. , Violi Angela , Sarathy S. Mani
Published: October 2023

Polycyclic aromatic hydrocarbons are the main precursors to soot particles in combustion systems. A lack of direct experimental evidence has led to controversial theoretical explanations for the transition from gas-phase species to organic soot clusters. This work focuses on sampling infant soot particles from well-defined flames followed by analysis using state-of-the-art mass spectrometry. We found that PAH molecules present in soot particles are all stabilomers. Kinetic Monte Carlo simulations and thermodynamic stability calculations further identify the detected PAHs as peri-condensed and without aliphatic chains. Van der Waals forces can easily link PAHs of such size and shape to form PAH dimers and larger clusters under the specified flame conditions. Our results provide direct experimental evidence that soot inception is initiated by a physical process under typical flame conditions. This work improves our understanding of aerosol particulates, which has implications for their environmental and climate change impacts.
Exciton delocalization in a fully synthetic DNA-templated bacteriochlorin dimer
Authors: Mass Olga A. , Watt Devan R. , Patten Lance K. , Pensack Ryan D. , Lee Jeunghoon , Turner Daniel B. , Yurke Bernard , Knowlton William B.
Published: October 2023

We synthesized a de novo bacteriochlorin and created its dimer covalently attached to DNA. According to the spectral properties evaluated by modeling, the bacteriochlorin dimer showed exciton delocalization comparable to the natural Bchla dimer.
Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment
Authors: Sitkiewicz Sebastian P. , Matito Eduard , Luis Josep M. , Zaleśny Robert
Published: October 2023

The effect of spurious oscillations in geometrical energy derivatives computed using density functional approximations is studied for the ground and electronic excited states.
An efficient and thermally stable Cr3+-activated Y2GdSc2Al2GaO12 garnet phosphor for NIR spectroscopy applications
Authors: Xie Jihuan , Tian Junhang , Jiang Lipeng , Cao Min , Zhuang Weidong
Published: October 2023

A new broadband Y2GdSc2Al2GaO12:Cr3+ NIR phosphor was successfully prepared, and its critical doping concentration can reach up to 8 mol%, possessing a higher absorption efficiency (49.54%) and excellent thermal stability (90.97%@423 K).
A general neural network model co-driven by mechanism and data for the reliable design of gas–liquid T-junction microdevices
Authors: Chang Yu , Sheng Lin , Wang Junjie , Deng Jian , Luo Guangsheng
Published: October 2023

A neural network model based on a T-junction gas–liquid microdispersion database was developed and used to achieve good prediction and design performance.
Tunability in the optoelectrical performance of n-SnS(1−x)Sex thin films for photovoltaic applications
Authors: Nisha  , Sarkar Prosenjit , Kumar Pawan , Katiyar Ram S.
Published: October 2023

2D tin chalcogenides are promising materials for thin-film solar cells due to their excellent characteristics.
Reuse of iron ore tailing to potassium silicate synthesis and to the production of geopolymers
Authors: Lorenzini Lucas , Prates Caroline D. , Teixeira Ana Paula C. , Pinto Paula S.
Published: October 2023

This work involves reusing iron mining tailings to synthesize potassium silicate and further produce geopolymer, a sustainable substitute for Portland cement. The one-part geopolymer synthesis provided the best results of compressive strength.
Aggregation-induced emission and reversible mechanoresponsive behavior of boryl substituted phenothiazine
Authors: Zhang Weidong , Zhou Juanfang , Zhang Chao , Liu Xinliang
Published: October 2023

A series of donor–acceptor (D–A) type luminophores, i.e., aminoboranes containing phenothiazyl substituents 4a, 4b, and 4c, were synthesized and characterized.
An electrospinning strategy to fabricate an integrated electrode with multiple components for highly efficient electrocatalytic water splitting
Authors: Cai Jian , Hao Jiace , Lu Shuanglong , Duan Fang , Du Mingliang , Zhu Han
Published: October 2023

A novel multi-component electrocatalyst CuCo-MnO@CNTs/CNFs was prepared by electrospinning technology and an NH3 assisted graphitization process.
Facile access to 5H-thiazolo[2′,3′:2,3]imidazo[4,5-b]indole derivatives by two-fold Cu-catalysed C–N coupling reactions
Authors: Hung Tran Quang , Nguyen Bao Chi Quang , Phuc Ban Van , Dang Van Tien Dat , Trang Chu Mai , Anh Quang Thi Kim , Do Dang Van , Nguyen Hien , Ngo Quoc Anh , Dang Tuan Thanh
Published: October 2023

A series of 5H-thiazolo[2′,3′:2,3]imidazo[4,5-b]indole and 11H-benzo[4′,5′]thiazolo[2′,3′:2,3]imidazo[4,5-b]indole derivatives were prepared with high yields in four simple steps.
High-voltage (4.1 V) organic electrode material with an oxygen redox center
Authors: Lee Sechan , Kwon Giyun , Kang Taewon , Kim Jihyeon , Lee Byungju , Kim Chunjoong , Lee Changsoo , Kim Youngsu , Noh Joohyeon , Yu Young-Sang , Lee Dongwhan , Kang Kisuk
Published: October 2023

We reported an oxygen-containing 4.1 V-class high-voltage organic redox-active compound, dibenzo-1,4-dioxin (DD), which shows one of the highest redox potential among organic electrode materials reported thus far.
Photolithographic p–n patterning of single-walled carbon nanotube sheets using photobase generators
Authors: Tanaka Naoki , Yamamoto Mei , Yamaguchi Itsuki , Hamasuna Aoi , Honjo Emi , Fujigaya Tsuyohiko
Published: October 2023

p–n patterning of a single single-walled carbon nanotube sheet is performed by photoinduced electron doping using a photobase generator. The patterned sheets show air and thermal stability and can be used as a thermoelectric power generation device.
Journal of Materials Chemistry A Editor’s choice collection: Advancing electrocatalysts for a sustainable world
Authors: Kundu Subrata
Published: October 2023

Dr Subrata Kundu introduces a Journal of Materials Chemistry A Editor’s choice collection on electrocatalysis for sustainability.