bluuebunny/crossref_metadata_2025 huggingface dataset:
Single‐Molecule Electrical Profiling of Peptides and Proteins
Authors: Ju Hongyu , Cheng Li , Li Mengmeng , Mei Kunrong , He Suhang , Jia Chuancheng , Guo Xuefeng
Published: April 2024

In recent decades, there has been a significant increase in the application of single‐molecule electrical analysis platforms in studying proteins and peptides. These advanced analysis methods have the potential for deep investigation of enzymatic working mechanisms and accurate monitoring of dynamic changes in protein configurations, which are often challenging to achieve in ensemble measurements. In this work, the prominent research progress in peptide and protein‐related studies are surveyed using electronic devices with single‐molecule/single‐event sensitivity, including single‐molecule junctions, single‐molecule field‐effect transistors, and nanopores. In particular, the successful commercial application of nanopores in DNA sequencing has made it one of the most promising techniques in protein sequencing at the single‐molecule level. From single peptides to protein complexes, the correlation between their electrical characteristics, structures, and biological functions is gradually being established. This enables to distinguish different molecular configurations of these biomacromolecules through real‐time electrical monitoring of their life activities, significantly improving the understanding of the mechanisms underlying various life processes.
Photocatalytic Enantioselective Radical Cascade Multicomponent Minisci Reaction of β‐Carbolines Using Diazo Compounds as Radical Precursors
Authors: Gu Yi‐Jie , Luo Mu‐Peng , Yuan Hua , Liu Guo‐Kai , Wang Shou‐Guo
Published: April 2024

Here, a photocatalytic asymmetric multicomponent cascade Minisci reaction of β‐carbolines with enamides and diazo compounds is reported, enabling an effective enantioselective radical C─H functionalization of β‐carbolines with high yields and enantioselectivity (up to 83% yield and 95% ee). This enantioselective multicomponent Minisci protocol exhibits step economy, high chemo‐/enantio‐selective control, and good functional group tolerance, allowing access to a variety of valuable chiral β‐carbolines. Notably, diazo compounds are suitable radical precursors in enantioselective cascade radical reactions. Moreover, the efficiency and practicality of this approach are demonstrated by the asymmetric synthesis of bioactive compounds and natural products.
Delocalizing Excitation for Highly‐Active Organic Photovoltaic Catalysts
Authors: Zhang Zhenzhen , Xu Chaoying , Sun Qianlu , Zhu Yufan , Yan Wenlong , Cai Guilong , Li Yawen , Si Wenqin , Lu Xinhui , Xu Weigao , Yang Ye , Lin Yuze
Published: April 2024

Localized excitation in traditional organic photocatalysts typically prevents the generation and extraction of photo‐induced free charge carriers, limiting their activity enhancement under illumination. Here, we enhance delocalized photoexcitation of small molecular photovoltaic catalysts by weakening their electron‐phonon coupling via rational fluoro‐substitution. The optimized 2FBP‐4F catalyst we develop here exhibits a minimized Huang–Rhys factor of 0.35 in solution, high dielectric constant and strong crystallization in the solid state. As a result, the energy barrier for exciton dissociation is decreased, and more importantly, polarons are unusually observed in 2FBP‐4F nanoparticles (NPs). With the increased hole transfer efficiency and prolonged charge carrier lifetime highly related to enhanced exciton delocalization, the PM6 : 2FBP‐4F heterojunction NPs at varied concentration exhibit much higher optimized photocatalytic activity (207.6–561.8 mmol h−1 g−1) for hydrogen evolution than the control PM6 : BP‐4F and PM6 : 2FBP‐6F NPs, as well as other reported photocatalysts under simulated solar light (AM 1.5G, 100 mW cm−2).
The 18F‐Difluoromethyl Group: Challenges, Impact and Outlook
Authors: Ford Joseph , Ortalli Sebastiano , Gouverneur Véronique
Published: April 2024

The difluoromethyl functionality has proven useful in drug discovery, as it can modulate the properties of bioactive molecules. For PET imaging, this structural motif has been largely underexploited in (pre)clinical radiotracers due to a lack of user‐friendly radiosynthetic routes. This Minireview provides an overview of the challenges facing radiochemists and summarises the efforts made to date to access 18F‐difluoromethyl‐containing radiotracers. Two distinct approaches have prevailed, the first of which relies on 18F‐fluorination. A second approach consists of a 18F‐difluoromethylation process, which uses 18F‐labelled reagents capable of releasing key reactive intermediates such as the [18F]CF2H radical or [18F]difluorocarbene. Finally, we provide an outlook for future directions in the radiosynthesis of [18F]CF2H compounds and their application in tracer radiosynthesis.
A MOF@Metal Oxide Heterostructure Induced by Post‐Synthetic Gamma‐Ray Irradiation for Catalytic Reduction
Authors: Zhang Mingxing , Chen Junchang , Zhao Xiaofang , Mao Xuanzhi , Li Chunyang , Diwu Juan , Wu Guozhong , Chai Zhifang , Wang Shuao
Published: April 2024

Metal‐organic framework (MOF) based heterostructures, which exhibit enhanced or unexpected functionality and properties due to synergistic effects, are typically synthesized using post‐synthetic strategies. However, several reported post‐synthetic strategies remain unsatisfactory, considering issues such as damage to the crystallinity of MOFs, presence of impure phases, and high time and energy consumption. In this work, we demonstrate for the first time a novel route for constructing MOF based heterostructures using radiation‐induced post‐synthesis, highlighting the merits of convenience, ambient conditions, large‐scale production, and notable time and energy saving. Specifically, a new HKUST‐1@Cu2O heterostructure was successfully synthesized by simply irradiating a methanol solution dispersed of HKUST‐1 with gamma ray under ambient conditions. The copper source of Cu2O was directly derived from in situ radiation etching and reduction of the parent HKUST‐1, without the use of any additional copper reagents. Significantly, the resulting HKUST‐1@Cu2O heterostructure exhibits remarkable catalytic performance, with a catalytic rate constant nearly two orders of magnitude higher than that of the parent HKUST‐1.
Cyclodextrin ‘Chaperones’ Enable Quasi‐Ideal Supramolecular Network Formation and Enhanced Photodimerization of Hydrophobic, Red‐shifted Photoswitches in Water
Authors: Hoenders Daniel , Ludwanowski Simon , Barner‐Kowollik Christopher , Walther Andreas
Published: April 2024

Precision‐engineered light‐triggered hydrogels are important for a diversity of applications. However, fields such as biomaterials require wavelength outside the harsh UV regime to prevent photodamage, typically requiring chromophores with extended π‐conjugation that suffer from poor water solubility. Herein, we demonstrate how cyclodextrins can be used as auxiliary agents to not only solubilize such chromophores, but even to preorganize them in a 2 : 2 host‐guest inclusion complex to facilitate photodimerization. We apply our concept to styrylpyrene‐end‐functionalized star‐shaped polyethylene glycols (sPEGs). We initially unravel details of the host‐guest inclusion complex using spectroscopy and mass spectrometry to give clear evidence of a 2 : 2 complex formation. Subsequently, we show that the resultant supramolecularly linked hydrogels conform to theories of supramolecular quasi‐ideal model networks, and derive details on their association dynamics using in‐depth rheological measurements and kinetic models. By comparing sPEGs of different arm length, we further elucidate the model network topology and the accessible mechanical property space. The photo‐mediated dimerization proceeds smoothly, allowing to transform the supramolecular model networks into covalent ones. We submit that our strategy opens avenues for executing hydrophobic photochemistry in aqueous environments with enhanced control over reactivity, hydrogel topology or programmable mechanical properties.
Cyclometallated Imides as Templates for the H‐Bond Directed Iridium‐Catalyzed Asymmetric Hydrogenation of N‐Methyl, N‐Alkyl and N‐Aryl Imines
Authors: Wen Yisong , Fernández‐Sabaté Marc , Lledós Agustí , Sciortino Giuseppe , Eills James , Marco‐Rius Irene , Riera Antoni , Verdaguer Xavier
Published: April 2024

A combined computational and experimental approach allowed us to develop overall the most selective catalyst for the direct hydrogenation of N‐methyl, N‐alkyl and N‐aryl imines described to date. Iridium catalysts with a cyclometallated cyclic imide group provide selectivity of up to 99 % enantiomeric excess. Computational studies show that the selectivity results from the combined effect of H‐bonding of the imide C=O with the substrate iminium ion and a stabilizing π–π interaction with the cyclometallated ligand. The cyclometallated ligand thus exhibits a unique mode of action, serving as a template for the H‐bond directed approach of the substrate which results in enhanced selectivity. The catalyst (2) has been synthesized and isolated as a crystalline air‐stable solid. X‐ray analysis of 2 confirmed the structure of the catalyst and the correct position of the imide C=O groups to engage in an H‐bond with the substrate. 19F NMR real‐time monitoring showed the hydrogenation of N‐methyl imines catalyzed by 2 is very fast, with a TOF of approx. 3500 h−1.
Machine Learning Molecular Dynamics Shows Anomalous Entropic Effect on Catalysis through Surface Pre‐melting of Nanoclusters
Authors: Gong Fu‐Qiang , Liu Yun‐Pei , Wang Ye , E Weinan , Tian Zhong‐Qun , Cheng Jun
Published: April 2024

Due to the superior catalytic activity and efficient utilization of noble metals, nanocatalysts are extensively used in the modern industrial production of chemicals. The surface structures of these materials are significantly influenced by reactive adsorbates, leading to dynamic behavior under experimental conditions. The dynamic nature poses significant challenges in studying the structure–activity relations of catalysts. Herein, we unveil an anomalous entropic effect on catalysis via surface pre‐melting of nanoclusters through machine learning accelerated molecular dynamics and free energy calculation. We find that due to the pre‐melting of shell atoms, there exists a non‐linear variation in the catalytic activity of the nanoclusters with temperature. Consequently, two notable changes in catalyst activity occur at the respective temperatures of melting for the shell and core atoms. We further study the nanoclusters with surface point defects, i.e. vacancy and ad‐atom, and observe significant decrease in the surface melting temperatures of the nanoclusters, enabling the reaction to take place under more favorable and milder conditions. These findings not only provide novel insights into dynamic catalysis of nanoclusters but also offer new understanding of the role of point defects in catalytic processes.
The application of three‐dimensional printing in the management of a difficult airway due to Treacher Collins syndrome
Authors: Trincado Cobos M. , Tapia Salinas B. , Gutiérrez Venturini A. , Aragón Niño I. , Del Castillo Pardo de Vera J. L. , Cebrián Carretero J. L. , Uña Orejón R.
Published: April 2024

We describe the use of three‐dimensional printing to create precise airway models for a patient with Treacher Collins syndrome who presented for bimaxillary temporomandibular joint prostheses, and for whom airway management was predicted to be difficult. The model was based on pre‐operative cone beam computed tomography images and printed in the 3D Lab of Hospital Universitario La Paz. Transparent models allowed clear visualisation for simulation and iterative refinement of airway management techniques and aided in risk assessment and instrument sizing. This case report emphasises the utility of this approach in complex airway scenarios.
Variable breeding success and its implication in the conservation of endangered yellow‐eyed penguin (Megadyptes antipodes) at the New Zealand subantarctic Auckland Islands
Authors: Muller C. G. , Chilvers B. L. , French R. K. , Battley P. F.
Published: April 2024

Knowledge of breeding success is essential for conservation, as it is required for monitoring populations and survival trends. Seabird reproductive success can be negatively affected by prey availability, marine‐based stochasticity, extreme weather events, individual breeders' performance and direct threats such as disease, predation and fisheries interactions.

The endangered yellow‐eyed penguin (Megadyptes antipodes) is declining in mainland New Zealand, however, little is known about its breeding success in the subantarctic where the majority of the species breeds.

Yellow‐eyed penguin breeding success data were collected from a total of 167 nests on subantarctic Enderby Island, Auckland Islands, New Zealand, from the 2015 to 2017 breeding seasons. This included egg and chick mortality and fledging rates, plus a wider sample of the fledgling condition of 276 chicks.

Fledging success was higher than in mainland New Zealand in some years, although chicks were smaller and lighter on average, highlighting the need for more information on juvenile survival probabilities in the subantarctic.

Breeding success measures were similar in 2015 and 2016, but a large egg mortality in 2017 caused a significant reduction in breeding success that year. Such variability requires more investigation into the correlates of breeding success, including possible stressors such as foraging success, adverse weather and environmental effects, and pathogens.

These results demonstrate the need for ongoing monitoring of yellow‐eyed penguin breeding success across the subantarctic in order to establish baselines for normal variation and to determine whether anthropogenic (manageable) factors may be contributing to low productivity.

This research highlights an important consideration for endangered species conservation; that breeding success may not be consistent over time, or across a species' entire range. Additional monitoring of all breeding populations should be carried out to ensure up‐to‐date information is available to inform conservation management decisions for the species.
Selective Hydrogenation of Diethyl Malonate to 1,3‐Propanediol Over Ga‐Promoted Cu/SiO2 Catalysts With Enhanced Activity and Stability
Authors: Zhang Jia , Shi Hongxuan , Yang Jian , Yao Xiaolan , Liu Hailong , Li Xuemei , Gao Guang , Li Fuwei , Huang Zhiwei
Published: April 2024

Cu catalysts with different compositions and different Cu and promoter contents were prepared by precipitation‐gel method and studied for the selective hydrogenation of syngas or biomass‐based diethyl malonate (DEM) to valuable 1,3‐propanediol (1,3‐PDO). The Ga‐promoted 70Cu6Ga/SiO2 catalyst was found to exhibit the highest catalytic performance, achieving 100 % DEM conversion and 76.6 % 1,3‐PDO selectivity under reaction conditions of 160 °C and 8 MPa H2. The 70Cu6Ga/SiO2 bimetallic catalyst also presented obviously better stability than that of the monometallic 70Cu/SiO2 catalyst in a continuous flow reactor over 180 h time‐on stream. Characterization results showed that the incorporation of Ga increased the interaction between Cu and Ga species, hindered the full reduction of Cu2+ species, and thus increased the proportion of Cu+ and the number of Lewis acidic sites on the catalyst surface. The synergistic effect between Cu0 and Cu+ enhanced the adsorption and activation of ester carbonyl groups and their subsequent hydrogenation, eventually contributed to the outstanding performances of the CuGa/SiO2 bimetallic catalysts.
The Categorization of Continuous Attributes
Authors: Wang Yusu
Published: April 2024

A continuous attribute (e.g., calorie count) can be classified into separate categories (e.g., high vs. low), and a similar attribute value can fall into different categories depending on where the category boundaries are drawn. This research explores the effect of categorization on judgments of options (e.g., products and incentive‐compatible games) with continuous attributes. I predict and find a systematic preference shift between two options that were presented with different categorization criteria: When two options involve a tradeoff between two continuous attributes, people tend to prefer the option with both attributes classified into the favorable categories given the categorization criteria. I further show that this effect is driven by larger perceived differences between attribute values across category boundaries and is moderated by people's tendency to rely on category information. Overall, this effect holds even when people are highly familiar with the attributes and feel confident to make similarity evaluations, when people are cued that the categories provide little informational value, and when people are incentivized to make deliberate decisions. The findings in this research carry both theoretical and practical implications.
A novel nonparametric time‐dependent precision–recall curve estimator for right‐censored survival data
Authors: Beyene Kassu Mehari , Chen Ding‐Geng , Kifle Yehenew Getachew
Published: April 2024

In order to assess prognostic risk for individuals in precision health research, risk prediction models are increasingly used, in which statistical models are used to estimate the risk of future outcomes based on clinical and nonclinical characteristics. The predictive accuracy of a risk score must be assessed before it can be used in routine clinical decision making, where the receiver operator characteristic curves, precision–recall curves, and their corresponding area under the curves are commonly used metrics to evaluate the discriminatory ability of a continuous risk score. Among these the precision–recall curves have been shown to be more informative when dealing with unbalanced biomarker distribution between classes, which is common in rare event, even though except one, all existing methods are proposed for classic uncensored data. This paper is therefore to propose a novel nonparametric estimation approach for the time‐dependent precision–recall curve and its associated area under the curve for right‐censored data. A simulation is conducted to show the better finite sample property of the proposed estimator over the existing method and a real‐world data from primary biliary cirrhosis trial is used to demonstrate the practical applicability of the proposed estimator.
Sample size planning for rank‐based multiple contrast tests
Authors: Pöhlmann Anna , Brunner Edgar , Konietschke Frank
Published: April 2024

Rank methods are well‐established tools for comparing two or multiple (independent) groups. Statistical planning methods for the computing the required sample size(s) to detect a specific alternative with predefined power are lacking. In the present paper, we develop numerical algorithms for sample size planning of pseudo‐rank‐based multiple contrast tests. We discuss the treatment effects and different ways to approximate variance parameters within the estimation scheme. We further compare pairwise with global rank methods in detail. Extensive simulation studies show that the sample size estimators are accurate. A real data example illustrates the application of the methods.
Influence of performance measures and sample characteristics on the relationship between corporate environmental management and firm performance: A meta‐analytic review
Authors: Kaur Charanjeet , Dharni Khushdeep
Published: April 2024

Environmental and climate concerns have made corporate environmental management a raging topic for discussion among academicians and industrialists. The current study explores the association between corporate environmental management and firm performance; and examines the influence of different performance measurement methods and sample characteristics on this association. The meta‐analysis, homogeneity test, and publication bias test have been performed on 318 effect sizes from 117 studies. The results indicate a significant positive association between the overall corporate environmental management and firm performance association. The findings suggest a significant influence of the nature of the data, corporate environmental management measures, corporate performance measures, region, economic development, time phase, nature of data, and period of study in the given context. The findings will help managers to better understand and choose the appropriate corporate environmental management measures to attain internal and external efficiencies.
Furfural Hydrogenation Over Reduced Pure (LaBO3) and Substituted (LaB0.5B'0.5O3) (B, B': Fe, Co, Ni) Perovskites
Authors: Lara Katherine , Arias Dana , Sepulveda Catherine , Buljan Antonio , Lizana Ignacio , Delgado Eduardo J. , Pecchi Gina , Herrera Carla
Published: April 2024

A series of pure and 50 % substituted Fe‐containing (LaFeO3, LaFe0.5Ni0.5O3 and LaFe0.5Co0.5O3) and Co/Ni‐containing (LaCoO3, LaNiO3, and LaCo0.5Ni0.5O3) perovskites were used as precursors to synthesize metallic reduced catalysts to be tested for the liquid hydrogenation of furfural. The catalytic reaction was carried out in a batch reactor at 200 °C and 3.0 MPa of H2 pressure. The calcined perovskites and reduced catalysts were characterized by X‐ray diffraction (XRD), N2 physisorption at 77 K, temperature programmed reduction (H2‐TPR), temperature programmed CO2 and NH3 desorption (CO2‐TPD and NH3‐TPD), Atomic Absorption Spectroscopy (AAS) and X‐ray photoelectron spectroscopy (XPS) techniques. The LaCo0.5Ni0.5O3 reduced catalyst display the highest activity in furfural conversion, which was attributed to a cooperative effect between highly dispersed nickel and cobalt metal nanoparticles after reduction process. The effect of the nature of B‐cation have a high impact on the products selectivity in the hydrogenation of furfural, suggesting that enriched‐Ni metal surface was selectivity to tetrahydrofurfuryl alcohol, meanwhile enriched‐Co metal surface was selective to furfuryl alcohol formation, which was also supported with adsorption mode of furfural over the active sites obtained by quantum calculation.
Innovations in Photocatalytic and Photoelectrocatalytic Water Splitting: Pathways to Efficiently Convert Biomass into Renewable Energy and Chemicals
Authors: Liu Yiming , Zhang Wanggang , Wang Yue , Tian Rufeng , Wang Jian
Published: April 2024

This review comprehensively explores the integration of photocatalytic (PC) and photoelectrocatalytic (PEC) technologies for hydrogen production via water splitting, in synergy with the efficient conversion of biomass resources. This synergistic strategy significantly boosts hydrogen production rates in both PC and PEC systems and enhances solar energy conversion efficiency. Furthermore, it enables selective conversion of cost‐effective biomass via precise modulation of catalyst structures, paving a novel pathway for green hydrogen generation and synthesis of high‐value chemicals. Specifically, the manuscript highlights recent progress in the oxidation and coupling reactions of biomass derivatives, such as methanol, ethanol, glycerol, and 5‐hydroxymethylfurfural, in PC/PEC systems. It reveals their potential to enhance hydrogen production efficiency and the synthesis of high‐value organic compounds. Future research should focus on employing in‐situ characterization techniques and theoretical simulations to deeply understand reaction mechanisms, thus advancing the field of biomass conversion through photocatalytic/photoelectrocatalytic methods.
A Magnesium Binding Site And The Anomeric Effect Regulate The Abiotic Redox Chemistry Of Nicotinamide Nucleotides
Authors: Sebastianelli Lorenzo , Kaur Harpreet , Chen Ziniu , Krishnamurthy Ramanarayanan , Mansy Sheref S.
Published: April 2024

Nicotinamide adenine dinucleotide (NAD+) is a redox active molecule that is universally found in biology. Despite the importance and simplicity of this molecule, few reports exist that investigate which molecular features are important for the activity of this ribodinucleotide. By exploiting the nonenzymatic reduction and oxidation of NAD+ by pyruvate and methylene blue, respectively, we were able to identify key molecular features necessary for the intrinsic activity of NAD+ through kinetic analysis. Such features may explain how NAD+ could have been selected early during the emergence of life. Simpler molecules, such as nicotinamide, that lack an anomeric carbon are incapable of accepting electrons from pyruvate. The phosphate moiety inhibits activity in the absence of metal ions but facilitates activity at physiological pH and model prebiotic conditions by recruiting catalytic Mg2+. Reduction proceeds through consecutive single electron transfer events. Of the derivatives tested, including nicotinamide mononucleotide, nicotinamide riboside, 3‐(aminocarbonyl)‐1‐(2,3‐dihydroxypropyl)pyridinium, 1‐methylnicotinamide, and nicotinamide, only NAD+ and nicotinamide mononucleotide would be capable of efficiently accepting and donating electrons within a nonenzymatic electron transport chain. The data are consistent with early metabolic chemistry exploiting NAD+ or nicotinamide mononucleotide and not simpler molecules.
HFIP‐Mediated Desulfinative Friedel–Crafts Cyclobutenylation Reaction
Authors: Yanai Hikaru , Kurogi Shota , Hoshikawa Shoki , Matsumoto Takashi
Published: April 2024

In 1,1,1,3,3,3‐hexafluoroisopropyl alcohol (HFIP), gem‐bis(triflyl)cyclobutenes, which can be prepared by the (2+2) cycloaddition reaction of Tf2C=CH2 with alkynes, underwent desulfination to generate the corresponding cyclobutenyl cation. This unique reactivity was successfully applied to the Friedel–Crafts type cyclobutenylation reaction of several (hetero)aromatic compounds.
A mechanistic model for industrial workplace design based on inherent safety and health concepts
Authors: Gao Xiaoming , Chen Guohua , Xiong Caiyi , Li Xiaofeng , Zhao Yimeng , Chen Honghao
Published: April 2024

This study aims to establish a mechanistic model of using inherent safety and health concepts to conduct industrial workplace risk reduction strategies during the project planning stage. Accordingly, a dedicated implementation tool termed inherently safer and healthier design model for industrial workplaces (ISHDM‐IW) is developed. First, the safety and health by design checklist is adapted to derive industrial workplace safety and health risk indicators. Then, the risk indicators are rated and weighted using the methods of risk matrix and precedence chart. Subsequently, the risk indicators are aggregated via fuzzy risk representation with the indicators' risk values and weights. Last, the inherent safety and health principles are used to do risk‐based baseline design optimization. The case study demonstrates the capabilities of the proposed ISHDM‐IW to upgrade the workplace design scheme from risk level II to risk level I, thus generating a more satisfactory workplace design alternative. The proposed ISHDM‐IW offers a novel design mechanism of inherent safety and health for industrial workplaces, which can be expected to ensure employees' safety, health, and well‐being with fundamentally better ergonomics of industrial work environments.
Effect of a new nano‐viscosity reducing agent on the rheological properties and wax deposition characteristics of waxy crude oil
Authors: Fan Kai‐Feng , Wang Wei‐Qiang , Song Chao , Li Si
Published: April 2024

Wax inhibitors are widely applied during the process of waxy crude oil production, storage, and transportation. However, their effects on the crude oil rheological properties and wax deposition characteristics are still not well understood. Herein, a new nano‐viscosity reducing agent was chosen to investigate its influences on the physical properties and the wax deposition process of Liaohe crude oil in a cold finger experimental device. Firstly, the rheological property variations of crude oil with different dosages of reagent added were tested. Furthermore, the changes of wax deposit morphology, wax deposition rate, and wax precipitation characteristics were studied, and the influencing mechanism was elucidated. It was found that the new nano‐viscosity reducing agent can significantly alter the crude oil rheology properties and wax deposition process. The gel point, wax appearance temperature (WAT), and viscosity all decreased after addition of the reagent. With the dosage of the new reagent increasing from 0 to 120 mg/kg, the wax deposition rate decreased greatly, but the wax content and WAT of the deposits increased obviously. Further, the wax content and WAT are larger in the bottom layer. The wax particles in the bottom layer present smaller size and larger size for the blank crude oil and additive crude oil, respectively, which are caused by the variation of physical properties and molecular diffusion process. This research provides valuable information for the action mechanism of the new nano‐viscosity reducer on Liaohe crude oil, which can guide the optimization of the oil transmission process.
Comparing the bone regeneration potential between a trabecular bone and a porous scaffold through osteoblast migration and differentiation: A multiscale approach
Authors: Majumder Santanu , Gupta Abhisek , Das Ankita , Barui Ananya , Das Mitun , Chowdhury Amit Roy
Published: April 2024

Both cell migration and osteogenic differentiation are critical for successful bone regeneration. Therefore, understanding the mechanobiological aspects that govern these two processes is essential in designing effective scaffolds that promote faster bone regeneration. Studying these two factors at different locations is necessary to manage bone regeneration in various sections of a scaffold. Hence, a multiscale computational model was used to observe the mechanical responses of osteoblasts placed in different positions of the trabecular bone and gyroid scaffold. Fluid shear stresses in scaffolds at cell seeded locations (representing osteogenic differentiation) and strain energy densities in cells at cell substrate interface (representing cell migration) were observed as mechanical response parameters in this study. Comparison of these responses, as two critical factors for bone regeneration, between the trabecular bone and gyroid scaffold at different locations, is the overall goal of the study. This study reveals that the gyroid scaffold exhibits higher osteogenic differentiation and cell migration potential compared to the trabecular bone. However, the responses in the gyroid only mimic the trabecular bone in two out of nine positions. These findings can guide us in predicting the ideal cell seeded sites within a scaffold for better bone regeneration and in replicating a replaced bone condition by altering the physical parameters of a scaffold.
Integrated bioinformatics analysis reveals upregulated extracellular matrix hub genes in pancreatic cancer: Implications for diagnosis, prognosis, immune infiltration, and therapeutic strategies
Authors: Mogal Md Roman , Jame Jasmin Akter , Sohel Md , Mozibullah Md , Mahmod Md Rashel , Junayed Asadullah , Kar Newton , Arbia Lubatul , Al Mamun Abdullah , Sikder Md Asaduzzaman
Published: April 2024

Background

Pancreatic cancer (PC) stands out as one of the most formidable malignancies and exhibits an exceptionally unfavorable clinical prognosis due to the absence of well‐defined diagnostic indicators and its tendency to develop resistance to therapeutic interventions. The primary objective of this present study was to identify extracellular matrix (ECM)‐related hub genes (HGs) and their corresponding molecular signatures, with the intent of potentially utilizing them as biomarkers for diagnostic, prognostic, and therapeutic applications.

Methods

Three microarray datasets were sourced from the NCBI database to acquire upregulated differentially expressed genes (DEGs), while MatrisomeDB was employed for filtering ECM‐related genes. Subsequently, a protein–protein interaction (PPI) network was established using the STRING database. The created network was visually inspected through Cytoscape, and HGs were identified using the CytoHubba plugin tool. Furthermore, enrichment analysis, expression pattern analysis, clinicopathological correlation, survival analysis, immune cell infiltration analysis, and examination of chemical compounds were carried out using Enrichr, GEPIA2, ULCAN, Kaplan Meier plotter, TIMER2.0, and CTD web platforms, respectively. The diagnostic and prognostic significance of HGs was evaluated through the ROC curve analysis.

Results

Ten genes associated with ECM functions were identified as HGs among 131 DEGs obtained from microarray datasets. Notably, the expression of these HGs exhibited significantly (p < 0.05) higher in PC, demonstrating a clear association with tumor advancement. Remarkably, higher expression levels of these HGs were inversely correlated with the likelihood of patient survival. Moreover, ROC curve analysis revealed that identified HGs are promising biomarkers for both diagnostic (AUC > 0.75) and prognostic (AUC > 0.64) purposes. Furthermore, we observed a positive correlation between immune cell infiltration and the expression of most HGs. Lastly, our study identified nine compounds with significant interaction profiles that could potentially act as effective chemical agents targeting the identified HGs.

Conclusion

Taken together, our findings suggest that COL1A1, KRT19, MMP1, COL11A1, SDC1, ITGA2, COL1A2, POSTN, FN1, and COL5A1 hold promise as innovative biomarkers for both the diagnosis and prognosis of PC, and they present as prospective targets for therapeutic interventions aimed at impeding the progression PC.
Design and multilevel reconstruction method of intelligent power industry control system based on digital twins
Authors: Chen Cen , Lv Zhuo , Li Nuannuan , Zhang Tao , Zhang Zheng , Chang Hao
Published: April 2024

In order to improve the security and reliability of power industry control systems, research proposes the design of intelligent industrial control systems based on digital twins. This design combines the digital twin multilevel reconstruction method to construct an intelligent power control system structure, and proposes a system safety verification range design and evaluation indicators. The experimental data illustrates that the production time of the deep learning digital twin system reconstruction algorithm is 19.1% less than that of the reconstruction algorithm based on differential evolution; and when the number of nodes and the type and number of twins change, the algorithm proposed in the study takes less time and is more in line with the actual needs of the situation. The intelligent power industry control system based on digital twins has a score of no less than 9.5 in four aspects, indicating that the overall effectiveness of the system is good. The results indicate that this method can improve the safety and reliability of the system, ensure the stable operation of the power system, and provide technical support for the widespread application of intelligent power industry control systems.
Disentangling the Conformational Space and Structural Preferences of Tetrahydrofurfuryl Alcohol Using Rotational Spectroscopy and Computational Chemistry
Authors: Silva Weslley G. D. P. , van Wijngaarden Jennifer
Published: April 2024

The influence of the hydroxymethyl (CH2OH) group on the tetrahydrofuran (THF) ring structure was investigated by disentangling the gas phase conformational landscape of the sugar analogue tetrahydrofurfuryl alcohol (THFA). By combining rotational spectroscopy (6–20 GHz) and quantum chemical calculations, transitions corresponding to two stable conformers of THFA and their 13C isotopologues were observed and assigned in the rotational spectrum. The positions of the C atoms were precisely determined to unambiguously distinguish between nearly isoenergetic pairs of conformers that differ in their ring configurations: envelope (E) versus twist (T). The rotational spectrum confirms that the E ring geometry is favoured when the CH2OH fragment lies gauche (−) to the THF backbone (OCCO ~−60°) whereas the T form is more stable for the gauche (+) alignment of the substituent (OCCO ~+60°). The observed spectral intensities suggest that conformational relaxation of the THF geometry (E↔T) to the more stable form readily occurs within the pairs of g− and g+ conformers which is consistent with the low barriers (1.5–1.7 kJ mol−1) for conversion determined via transition state calculations. Insights into the intramolecular hydrogen bonding and other weak interactions stabilizing the lowest energy structures of THFA were derived and rationalized using non‐covalent interaction analyses.
Safety of Monoclonal Antibodies Inhibiting PCSK9 in Pregnancy: Disproportionality Analysis in VigiBase®
Authors: Noseda Roberta , Bedussi Francesca , Panchaud Alice , Ceschi Alessandro
Published: April 2024

Safety data on the use of monoclonal antibodies inhibiting proprotein convertase subtilisin/kexin type 9 in pregnancy are scarce. This study queried VigiBase®, the World Health Organization global pharmacovigilance database, to search for signals of disproportionate reporting for pregnancy outcomes with alirocumab and evolocumab. As of November 22, 2023, there were 45 safety reports of exposure to evolocumab (N = 31) and alirocumab (N = 14) in pregnancy. Most of them originated from Europe (N = 25, 55.6%) and were more frequently reported by healthcare professionals (N = 35, 77.8%). Median patient age was 37 years (25th–75th percentiles; 32–41 years). Drug exposure occurred during pregnancy in 36 (80.0%) safety reports, via paternal exposure during pregnancy in four (8.9%), during lactation in three (6.7%), and in two safety reports the time of drug exposure remained unknown. Twenty safety reports (57.8%) merely reported drug exposure, while 19 (42.2%) also reported pregnancy outcomes, however, without specific maternal toxicities or patterns of birth defects. Spontaneous abortion was reported in eight safety reports without representing a signal of disproportionate reporting compared with either the full database (reporting odds ratio, ROR, 0.06 95% confidence interval, CI 0.03–0.12) or statins (ROR 0.16, 95% CI 0.08–0.32). In conclusion, this study showed that, currently, there are no signals of increased reporting of spontaneous abortion with alirocumab and evolocumab compared with the full database and statins in VigiBase®. Notwithstanding, lack of disproportionality is not synonymous with safety and, as disproportionality analyses depend on the number of safety reports that progressively accumulate in VigiBase®, they should be repeated at regular intervals to confirm the results of the present study.
Phenotype–Genotype Correlation Applying a Cocktail Approach and an Exome Chip Analysis Reveals Further Variants Contributing to Variation of Drug Metabolism
Authors: Böhm Ruwen , Bruckmueller Henrike , Oswald Stefan , Hübenthal Matthias , Kaehler Meike , Ehmke Lena , Höcker Jan , Siegmund Werner , Franke Andre , Cascorbi Ingolf
Published: April 2024

Although great progress has been made in the fine‐tuning of diplotypes, there is still a need to further improve the predictability of individual phenotypes of pharmacogenetically relevant enzymes. The aim of this study was to analyze the additional contribution of sex and variants identified by exome chip analysis to the metabolic ratio of five probe drugs. A cocktail study applying dextromethorphan, losartan, omeprazole, midazolam, and caffeine was conducted on 200 healthy volunteers. CYP2D6, 2C9, 2C19, 3A4/5, and 1A2 genotypes were analyzed and correlated with metabolic ratios. In addition, an exome chip analysis was performed. These SNPs correlating with metabolic ratios were confirmed by individual genotyping. The contribution of various factors to metabolic ratios was assessed by multiple regression analysis. Genotypically predicted phenotypes defined by CPIC discriminated very well the log metabolic ratios with the exception of caffeine. There were minor sex differences in the activity of CYP2C9, 2C19, 1A2, and CYP3A4/5. For dextromethorphan (CYP2D6), IP6K2 (rs61740999) and TCF20 (rs5758651) affected metabolic ratios, but only IP6K2 remained significant after multiple regression analysis. For losartan (CYP2C9), FBXW12 (rs17080138), ZNF703 (rs79707182), and SLC17A4 (rs11754288) together with CYP diplotypes, and sex explained 50% of interindividual variability. For omeprazole (CYP2C19), no significant influence of CYP2C:TG haplotypes was observed, but CYP2C19 rs12777823 improved the predictability. The comprehensive genetic analysis and inclusion of sex in a multiple regression model significantly improved the explanation of variability of metabolic ratios, resulting in further improvement of algorithms for the prediction of individual phenotypes of drug‐metabolizing enzymes.
Dynamics and reorganization of dust chains in a complex plasma
Authors: Liu Yang , Li Baoxia , Shi Guannan , Huang Feng
Published: April 2024

The formation and dynamics of vertical dust chains in the radio frequency discharge plasma sheath have been investigated. The spatiotemporal evolution diagram allows the visualization of the dust chain formation process as well as the oscillation phenomenon. A clear stratification was observed, and spatially nonuniform self‐organizing behavior of the dust chains, such as fractures and reconnections, was also observed, showing that the lower layers of the large‐grained chains are less restricted, softer, and more prone to rearrangement. The spatial distribution characteristics of the charged particles in the sheath and the modified two‐particle model, which takes into account the interparticle attraction, partially explain the mechanisms of the fracture and reorganization behavior of the dust chains.
Deformation monitoring at shield tunnel joints: Laboratory test and discrete element simulation
Authors: Mao Maoyi , Yang Xiaowei , Liu Chun , Zhao Tao , Liu Hui
Published: April 2024

Shield tunnel, composed of several segments, is widely used in urban underground engineering. When the tunnel is under load, relative displacement occurs between adjacent segments. In the past, distributed optical fiber sensing technology was used to perform strain monitoring, but there is an urgent need to determine how to transform strain into displacement. In this study, optical frequency domain reflectometry was applied in laboratory tests. Aiming at the shear process and center settlement process of shield tunnel segments, two kinds of quantitative calculation methods were put forward to carry out a quantitative analysis. Meanwhile, the laboratory test process was simulated numerically utilizing the discrete element numerical analysis method. Optical fiber, an atypical geotechnical material, was innovatively applied for discrete element modeling and numerical simulation. The results show that the measured displacement of the dial gauge, the calculated results of the numerical model, and the displacement quantitatively calculated from the optical fiber data agree with each other in general. The latter two methods can potentially be utilized in engineering application of deformation monitoring at shield tunnel joints, but need to be further calibrated and adjusted in detail.
Resource diversity disturbs marine Vibrio diversity and community stability, but loss of Vibrio diversity enhances community stability
Authors: Qin Xinyi , Hou Qinghua , Zhao Huaxian , Wang Pengbin , Yang Shu , Liao Nengjian , Huang Jiongqing , Li Xiaoli , He Qing , Nethmini Rajapakshalage Thashikala , Jiang Gonglingxia , He Shiying , Chen Qingxiang , Dong Ke , Li Nan
Published: April 2024

Vibrio is a salt‐tolerant heterotrophic bacterium that occupies an important ecological niche in marine environments. However, little is known about the contribution of resource diversity to the marine Vibrio diversity and community stability. In this study, we investigated the association among resource diversity, taxonomic diversity, phylogenetic diversity, and community stability of marine Vibrio in the Beibu Gulf. V. campbellii and V. hangzhouensis were the dominant groups in seawater and sediments, respectively, in the Beibu Gulf. Higher alpha diversity was observed in the sediments than in the seawater. Marine Vibrio community assembly was dominated by deterministic processes. Pearson's correlation analysis showed that nitrite (‐N), dissolved inorganic nitrogen (DIN), ammonium (‐N), and pH were the main factors affecting marine Vibrio community stability in the surface, middle, and bottom layers of seawater and sediment, respectively. Partial least‐squares path models (PLS‐PM) demonstrated that resource diversity, water properties, nutrients, and geographical distance had important impacts on phylogenetic and taxonomic diversity. Regression analysis revealed that the impact of resource diversity on marine Vibrio diversity and community stability varied across different habitats, but loss of Vibrio diversity increases community stability. Overall, this study provided insights into the mechanisms underlying the maintenance of Vibrio diversity and community stability in marine environments.
Damping Structured Triboelectric Nanogenerator for Stay Cables Vibration Energy Graded Harvesting
Authors: Meng Lixia , Zhang Weiqi , Wang Shuo , Zhang Xiaosong , Li Hengyu , Liu Shiming , Cheng Xiaojun
Published: April 2024

The stay cable is susceptible to external loads resulting in vibration. Aiming at the large variation of vibration amplitude of stay cable, a damping structured triboelectric nanogenerator (DS‐TENG) for stay cables vibration energy graded harvesting is proposed. The DS‐TENG can not only achieve the graded harvesting of vibration energy, but also provide adjustable additional damping for the cable by utilizing the friction force generated by the wavy center pole and the moving block. With a vibration magnitude of 24 mm as the limit, the DS‐TENG is divided into two order states. The experimental results suggest that the output of the DS‐TENG is 250 V and 42 μA of unit I, and 440 V and 110 μA of unit II. Application demonstration experiments show that the DS‐TENG can power a thermohygrometer and can generate a maximum additional damping force of 91.8 N. In the second‐order state, the DS‐TENG illuminates twice as many light‐emitting diodes as it does in the first‐order state. And experiments demonstrate the ability of the DS‐TENG to operate in harsh environments such as bridges. This work provides important guidance and reference for vibration energy harvesting and cable vibration reduction of stay cable bridges.
Hybrid battery thermal management system of phase change materials integrated with aluminum fins and forced air
Authors: Abd Hareth Maher , Hamad Ahmed J. , Khalifa Abdual Hadi N.
Published: April 2024

Due to its high self‐heat rate, most researchers have avoided using lithium cobalt oxide (LiCoO2) in their work, although, major car companies use it to power some car models because of its high‐power density. A thermal management system benefits from phase change material (PCM) and serves as a reliable cooling system to ensure the safety, performance, and lifespan of Li‐ion batteries. In this study, we conducted an experimental investigation of a new hybrid battery thermal management system (BTMS) using PCM combined with aluminum fins and forced air to enhance the cooling performance of Li‐ion battery type 18 650 LiCoO2. Furthermore, the hybrid model's thermal behaviors are compared with other models that use only air or PCM for cooling. The cooling performance of different BTMS models was tested under a high temperature of 40°C and various discharge rates, as well as, various air velocities. The results demonstrate that the hybrid model effectively minimizes the battery heat accumulation and can reduce the maximum operating temperature by 1.5°C, 5.5°C, and 9.5°C compared to the air‐cooling model and by 2.8°C, 5.1°C, and 16.1°C compared to the PCM model for discharge of 1C, 2C, and 3C rates, respectively. Furthermore, the maximum temperature difference within the battery pack did not surpass 3.1°C with our hybrid model. Moreover, the use of our model has a significant advantage in minimizing the air‐cooling power consumption by 89%.