bluuebunny/crossref_metadata_2025 huggingface dataset:
The terroir of the finch: How spatial and temporal variation shapes phenotypic traits in Darwin's finches
Authors: Carrión Paola L. , Raeymaekers Joost A. M. , De León Luis Fernando , Chaves Jaime A. , Sharpe Diana M. T. , Huber Sarah K. , Herrel Anthony , Vanhooydonck Bieke , Gotanda Kiyoko M. , Koop Jennifer A. H. , Knutie Sarah A. , Clayton Dale H. , Podos Jeffrey , Hendry Andrew P.
Published: October 2022

The term terroir is used in viticulture to emphasize how the biotic and abiotic characteristics of a local site influence grape physiology and thus the properties of wine. In ecology and evolution, such terroir (i.e., the effect of space or “site”) is expected to play an important role in shaping phenotypic traits. Just how important is the pure spatial effect of terroir (e.g., differences between sites that persist across years) in comparison to temporal variation (e.g., differences between years that persist across sites), and the interaction between space and time (e.g., differences between sites change across years)? We answer this question by analyzing beak and body traits of 4388 medium ground finches (Geospiza fortis) collected across 10 years at three locations in Galápagos. Analyses of variance indicated that phenotypic variation was mostly explained by site for beak size (η2 = 0.42) and body size (η2 = 0.43), with a smaller contribution for beak shape (η2 = 0.05) and body shape (η2 = 0.12), but still higher compared to year and site‐by‐year effects. As such, the effect of terroir seems to be very strong in Darwin's finches, notwithstanding the oft‐emphasized interannual variation. However, these results changed dramatically when we excluded data from Daphne Major, indicating that the strong effect of terroir was mostly driven by that particular population. These phenotypic results were largely paralleled in analyses of environmental variables (rainfall and vegetation indices) expected to shape terroir in this system. These findings affirm the evolutionary importance of terroir, while also revealing its dependence on other factors, such as geographical isolation.
Regioselective Perfluoroalkylation of 4‐Quinolones Using Sodium Perfluoroalkyl Sulfinates
Authors: Dong Li , Wang Xiaoqing , Nie Yudi , Yu Shuo , Li Haotong , Zhao Qian , Fan Zixuan , Wang Yuqian , Tan Xiaoting , Yu Zhengsen
Published: October 2022

A simple and metal‐free perfluoroalkylation of 4‐quinolones have been developed using sodium perfluoroalkyl sulfinates and ammonium peroxodisulfate in DMSO under mild conditions. This transformation provides direct access to C‐3 perfluoroalkylated 4‐quinolones with broad functionality in satisfactory yields. The control experimental results suggest a radical mechanistic pathway was involved in this protocol.
Understanding identity processes in support for reactionary and progressive social movements among advantaged and disadvantaged groups: The role of collective narcissism and secure ingroup identity
Authors: Marinthe Gaëlle , Cichocka Aleksandra , Cislak Aleksandra , Alexander‐Grose Natasha , Azevedo Flavio
Published: October 2022

Across five studies (two representative, one pre‐registered, total N = 4962), we examined the role of collective narcissism and secure identity in support for reactionary (Alt‐Right and nationalist) and progressive (Black Lives Matter and Women's Strike) social movements among advantaged (White Americans and Polish national majority) versus disadvantaged (Black Americans) groups. Among advantaged groups, collective narcissism, more so than secure identity, was related to more support for reactionary movements (Studies 1–4) and less support for progressive movements (Studies 1–3). Studies 3a, 3b and 4 directly compared members of advantaged and disadvantaged ethnic groups in the US and suggested that both collective narcissism and secure identity were positively associated with support for progressive movements among disadvantaged groups. This research contributes to understanding the identity processes involved in reactionary and progressive movements. It highlights the importance of distinguishing secure and defensive (i.e., narcissistic) identities, particularly when investigating support for reactionary movements among advantaged groups.
Polyvinylidene Fluoride‐Based Vibration Energy Harvester with Piezoelectric and Electromagnetic Effects
Authors: Ao Hongrui , Meng Yuxin , Li Yihao , Li Rongqi , Jiang Hongyuan
Published: October 2022

Vibration energy harvesting technology aims to convert mechanical energy into electrical energy through piezoelectric effect or electromagnetic induction to supply energy for wireless sensors. Herein, based on polyvinylidene fluoride, a vibration energy harvester who couples piezoelectric effect and electromagnetic induction is proposed, and its performance of energy harvesting is studied from the aspects of multiphysical field, microscale, and energy harvesting circuit. First, a mass‐spring‐damper model is established from the dynamic point of view, and the equivalent circuit models of piezoelectric unit and electromagnetic unit are established from the electrical point of view. Second, the effects of the nonlinear magnetic field, temperature, and microvolume on the resonant frequency and output power density of the energy collector are analyzed by simulation. Finally, a piezoelectric electromagnetic composite energy harvesting circuit is designed and the output voltage rectifying and stabilizing with high electromechanical conversion efficiency is realized. The results show that the harvester realizes the expected functions of inputting alternating current and outputting direct current, with open circuit output voltage up to 6.55 V and output power up to 2.21 mW. This study provides a valuable reference for the research in the field of vibration energy harvesting.
Transcriptional Responses as Biomarkers of General Toxicity: A Systematic Review and Meta-analysis on Metal-Exposed Bivalves
Authors: Ekelund Ugge Gustaf M. O. , Sahlin Ullrika , Jonsson Annie , Berglund Olof
Published: October 2022

Through a systematic review and a series of meta-analyses, we evaluated the general responsiveness of putative transcriptional biomarkers of general toxicity and chemical stress. We targeted metal exposures performed on bivalves under controlled laboratory conditions and selected six transcripts associated with general toxicity for evaluation: catalase, glutathione-S-transferase, heat shock proteins 70 and 90, metallothionein, and superoxide dismutase. Transcriptional responses (n = 396) were extracted from published scientific articles (k = 22) and converted to log response ratios (lnRRs). By estimating toxic units, we normalized different metal exposures to a common scale, as a proxy of concentration. Using Bayesian hierarchical random effect models, we then tested the effects of metal exposure on lnRR, both for metal exposure in general and in meta-regressions using toxic unit and exposure time as independent variables. Corresponding analyses were also repeated with transcript and tissue as additional moderators. Observed patterns were similar for general and for transcript- and tissue-specific responses. The expected overall response to arbitrary metal exposure was an lnRR of 0.50, corresponding to a 65% increase relative to a nonexposed control. However, when accounting for publication bias, the estimated “true” response showed no such effect. Furthermore, expected response magnitude increased slightly with exposure time, but there was little support for general monotonic concentration dependence with regard to toxic unit. Altogether, the present study reveals potential limitations that need consideration prior to applying the selected transcripts as biomarkers in environmental risk assessment. Environ Toxicol Chem 2023;42:628–641. © 2022 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.

Abstract

Expected effect of metal exposure on putative transcriptional biomarkers, according to a systematic review and meta-analysis on bivalves. The overall response to arbitrary metal exposure was a 65 % relative increase, although this was inflated by publication bias. There was little support for monotonic concentration-dependence, but response magnitudes increased slightly with exposure time. Altogether, results revealed limitations that require consideration prior to application of these transcripts as biomarkers of general toxicity. lnRR = log response ratio; cat = catalase; gst = glutathione-S-transferase; hsp70/hsp90 = heat shock proteins 70 and 90; mt = metallothionein; sod = superoxide dismutase.
Cost comparison between open thyroid lobectomy and radiofrequency ablation for management of thyroid nodules
Authors: Miller Jonas R. , Tanavde Ved , Razavi Chris , Saraswathula Anirudh , Russell Jonathon O. , Tufano Ralph P.
Published: October 2022

Background

There is an increasing array of treatment options for addressing clinically significant thyroid nodules, including radiofrequency ablation (RFA). While effective, the cost compared to alternative approaches has not been well elucidated.

Methods

This study involved a retrospective chart review, focusing on variable direct cost (VDC) of each procedure, from April 2016 to January 2020. We analyzed costs for 53 open lobectomies and 16 RFA procedures.

Results

Cost effectiveness depended on the simulated cost of the RFA probe. In comparison to open lobectomy, the VDC to perform RFA was $597 (19%) cheaper when the simulated probe cost was $1500 and $403 (13%) more expensive for a probe cost of $2500. Statistical significance was achieved for both these differences.

Conclusions

If cost per RFA probe can be less than $2100—the break‐even dollar amount between open lobectomy and RFA—there would be considerable cost savings for treating thyroid nodules.
Numerical investigation of natural convection in a square enclosure partially filled with horizontal layers of a porous medium
Authors: Abdulwahed Assma S. , Ali Luma F.
Published: October 2022

Two‐dimensional buoyancy‐induced flow and heat transfer inside a square enclosure partially occupied by copper metallic foam subjected to a symmetric side cooling and constant heat flux bottom heating was tested numerically. Finite Element Method was employed to solve the governing partial differential equations of the flow field and the Local Thermal Equilibrium model was used for the energy equation. The system boundaries were defined as lower heated wall by constant heat flux, cooled lateral walls, and insulated top wall. The three parameters elected to conduct the study are heater length (7 ≤ ζ ≤ 20 cm), constant heat flux (150 ≤ q″ ≤ 600 W m−2), and porous material thickness (5 ≤ H ≤ 20 cm). The porous material used was the copper metal foam of porosity = 0.9 and pore density PPI = 10, and saturated with a fluid of Prandtl number = 0.7. On the basis of the results obtained, it was concluded that at the porous layer thickness = 5 cm, the rate of heat transferred was (74.6%) higher than when the layer height was 20 cm (the cavity is fully filled) and at the same thickness it was found that the heat rate is (51.4%) higher than when using the half filling (H = 10 cm). Further, the local and mean Nusselt number is maximum when using the largest heater size and smallest porous layer thickness. Finally, better circulation and convective modes were observed at high values of heat flux.
On the Definition of Chirality and Enantioselective Fields
Authors: Kishine Jun‐ichiro , Kusunose Hiroaki , Yamamoto Hiroshi M.
Published: October 2022

In solid state physics, any symmetry breaking is known to be associated with emergence of an order parameter. However, the order parameter for molecular and crystal chirality, which is a consequence of parity and mirror symmetry breaking, has not been known since its discovery. In this article, the authors show that the order parameter for chirality can be defined by electric toroidal monopole
. By this definition, one becomes able to discuss external field that can distinguish two different enantiomers only by physical fields. In addition, dynamics and fluctuations of the order parameter
can be discussed, with which one can obtain fruitful insights on a spin filtering effect called CISS (Chirality Induced Spin Selectivity). Emergence of time‐reversal‐odd dipole
by time propagation of
quantities is discussed to explain the enantioselective effect (chiral resolution) at a ferromagnetic surface.
Treatment patterns and burden of complications associated with sickle cell disease: A US retrospective claims analysis
Authors: Manwani Deepa , Burnett Arthur L. , Paulose Jincy , Yen Glorian P. , Burton Tanya , Anderson Amy , Wang Sara , Lee Soyon , Saraf Santosh L.
Published: October 2022

Complications associated with sickle cell disease (SCD) that are highly impactful for patients but until recently have been less understood include priapism, nephropathy, and neurologic injury. We conducted a retrospective study using US administrative claims data from July 01, 2013 through March 31, 2020 to analyze incidence of these complications, SCD treatment patterns, and healthcare resource utilization (HCRU) and costs among 2524 pediatric and adult patients with SCD (mean [SD] age 43.4 [22.4] years). The most common treatments during follow‐up were short‐acting opioids (54.0% of patients), red blood cell transfusion (15.9%), and hydroxyurea (11.0%). SCD complications occurred frequently; in the overall population, the highest follow‐up incidences per 1000 person‐years were for acute kidney injury (53.1), chronic kidney disease (40.6), and stroke (39.0). Complications occurred across all age groups but increased in frequency with age; notably, acute kidney injury was 69.7 times more frequent among ages 65+ than ages 0–15 (p < 0.001). Follow‐up per‐patient‐per‐month HCRU also increased with age; however, all‐cause healthcare costs were similarly high for all age groups and were driven primarily by inpatient stays. Patients with SCD across the age spectrum have a high burden of complications with the use of current treatments, suggesting unmet needs for treatment management.
Synthesis of 2,2‐disubstituted‐2H‐1‐benzopyrans using tetraphenylethylene‐based heterogeneous acidic organocatalyst and the evaluation of their binding interaction with human serum albumin
Authors: Kalita Gitumoni , Sarmah Sharat , Roy Atanu Singha , Chatterjee Paresh Nath
Published: October 2022

A facile method for the synthesis of 2,2‐disubstituted‐2H‐1‐benzopyrans from easily accessible tertiary propargylic alcohols and phenolic derivatives is described using a sulfonated tetraphenylethylene‐based hypercrosslinked polymer (THP‐SO3H) as the heterogeneous organocatalyst. The organocatalyst can be easily recovered by filtration and reused up to five consecutive cycles with nominal loss in catalytic efficiency. The binding interaction of the synthesized benzopyrans with human serum albumin was investigated using fluorescence spectroscopy and molecular docking techniques.
Advances in The Application and Research of Magnetic Resonance Diffusion Kurtosis Imaging in The Musculoskeletal System
Authors: Deng Xiyang , Duan Zhiqing , Fang Shaobo , Wang Shaowu
Published: October 2022

Magnetic resonance diffusion kurtosis imaging (DKI) is an emerging magnetic resonance imaging (MRI) technique that can reflect microstructural changes in tissue through non‐Gaussian diffusion of water molecules. Compared to traditional diffusion weighted imaging (DWI), the DKI model has shown greater sensitivity for diagnosis of musculoskeletal diseases and can help formulate more reasonable treatment plans. Moreover, DKI is an important auxiliary examination for evaluation of the motor function of the musculoskeletal system. This article briefly introduces the basic principles of DKI and reviews the application and research of DKI in the evaluation of disorders of the musculoskeletal system (including bone tumors, soft tissue tumors, spinal lesions, chronic musculoskeletal diseases, musculoskeletal trauma, and developmental disorders) as well as the normal musculoskeletal tissues.

Evidence Level

5

Technical Efficacy

1
Structural brain substrates of the deficits observed on the BEARNI test in alcohol use disorder and Korsakoff's syndrome
Authors: Ritz Ludivine , Segobin Shailendra , Laniepce Alice , Lannuzel Coralie , Boudehent Céline , Vabret François , Urso Laurent , Pitel Anne Lise , Beaunieux Hélène
Published: October 2022

Chronic and excessive alcohol consumption can result in alcohol use disorder (AUD) without neurological complications and in Korsakoff's syndrome (KS) when combined with thiamine deficiency. These two clinical forms are accompanied by widespread structural brain damage in both the fronto‐cerebellar (FCC) and Papez circuits (PC) as well as in the parietal cortex, resulting in cognitive and motor deficits. BEARNI is a screening tool especially designed to detect neuropsychological impairments in AUD. However, the sensitivity of this tool to the structural brain damage of AUD and KS patients remains unknown. Eighteen KS patients, 47 AUD patients and 27 healthy controls (HC) underwent the BEARNI test and a 3 T‐MRI examination. Multiple regression analyses conducted between GM density and performance on each BEARNI subtest revealed correlations with regions included in the FCC, PC, thalamus and posterior cortex (precuneus and calcarine regions). All these brain regions were altered in KS compared to HC, in agreement with the cognitive deficits observed in the corresponding BEARNI subtests. The comparison between KS and AUD regarding the GM density in the several nodes of the FCC and calcarine regions revealed that they were atrophied to the same extent, suggesting that BEARNI is sensitive to the severity of alcohol‐related GM abnormalities. Within the PC, the density of the cingulate cortex and thalamus, which correlated with the memory and fluency subscores, was smaller in KS than in AUD, suggesting that BEARNI is sensitive to specific brain abnormalities occurring in KS.
Karasek's activation hypothesis: A longitudinal test of within‐person relationships
Authors: Vangrieken Katrien , De Cuyper Nele , De Witte Hans
Published: October 2022

Karasek's job demand‐control model has received considerable research attention. However, only a few studies have examined its activation hypothesis and two problems have emerged. First, the only consistent finding concerns the activating role of job control. Findings related to job demands and the interaction between control and demands are inconsistent. Second, a dynamic approach focusing on intrapersonal dynamics is lacking. This study proposes and tests a dynamic activation hypothesis using theory elaboration, combining construct specification (clarifying the nature of activation as fluctuations in self‐efficacy), vertical contrasting (distinguishing between‐ and within‐person effects), and structuring (proposing recursive relationships). Hypotheses were tested in three‐wave data (1755 teachers), analyzed using random intercept cross‐lagged panel analyses. The results differed at the between‐ and within‐person level. A baseline level of autonomy appeared essential (between‐level), but increases in autonomy over time do not predict increased self‐efficacy (within‐level). High baseline levels of workload are negatively related to self‐efficacy (between‐level), but modest increases in workload backed‐up with added autonomy are related to increased self‐efficacy (within‐level). In turn, increases in self‐efficacy stimulate workload. This hints at a feedback loop, which is balanced by a negative feedback process. Too strong increases in workload or enduringly high workload negatively affects self‐efficacy.
The interrater reliability of Modic changes among a potential basivertebral nerve ablation population: Why AC1 may be preferred to kappa
Authors: Sherwood David , Haring Richard Sterling , Schirmer Derek , Modic Michael
Published: October 2022

Interrater reliability of Modic changes is subject to variables which affect consistency in reporting. Given the importance of Modic change identification for basivertebral nerve ablation (BVNA) candidacy, interrater reliability for this specific cohort has not yet been reported. Twenty lumbar magnetic resonance images of potential basivertebral nerve candidates were independently reviewed by two neuroradiologists and two interventional spine physiatrists for the presence and characterization of Modic changes. The kappa value of their agreement on the presence of Modic changes was 0.52 (95% confidence interval [CI] 0.37–0.67), whereas agreement on the type of Modic change was 0.51 (95% CI 0.37–0.65). Using an alternative methodology for measuring interrater reliability (Gwet's AC1) yielded the identification of the presence of Modic changes at AC1 0.51 (95% CI 0.36–0.66), whereas agreement on the type of Modic change was AC1 0.75 (95% CI 0.66–0.83). While less common, AC1 may be preferred in the appropriate cohort to kappa as it mitigates some of the pitfalls to which kappa values may be victim. Ultimately, our results are in‐line with previous reports of interrater reliability results for Modic changes in other cohorts and should serve to caution those who perform BVNA regarding interrater agreement of the imaging crux of the procedure.
Adjusting for misclassification of an exposure in an individual participant data meta‐analysis
Authors: de Jong Valentijn M. T. , Campbell Harlan , Maxwell Lauren , Jaenisch Thomas , Gustafson Paul , Debray Thomas P. A.
Published: October 2022

A common problem in the analysis of multiple data sources, including individual participant data meta‐analysis (IPD‐MA), is the misclassification of binary variables. Misclassification may lead to biased estimators of model parameters, even when the misclassification is entirely random. We aimed to develop statistical methods that facilitate unbiased estimation of adjusted and unadjusted exposure‐outcome associations and between‐study heterogeneity in IPD‐MA, where the extent and nature of exposure misclassification may vary across studies. We present Bayesian methods that allow misclassification of binary exposure variables to depend on study‐ and participant‐level characteristics. In an example of the differential diagnosis of dengue using two variables, where the gold standard measurement for the exposure variable was unavailable for some studies which only measured a surrogate prone to misclassification, our methods yielded more accurate estimates than analyses naive with regard to misclassification or based on gold standard measurements alone. In a simulation study, the evaluated misclassification model yielded valid estimates of the exposure‐outcome association, and was more accurate than analyses restricted to gold standard measurements. Our proposed framework can appropriately account for the presence of binary exposure misclassification in IPD‐MA. It requires that some studies supply IPD for the surrogate and gold standard exposure, and allows misclassification to follow a random effects distribution across studies conditional on observed covariates (and outcome). The proposed methods are most beneficial when few large studies that measured the gold standard are available, and when misclassification is frequent.
The role of systemic dehydration in vocal fold healing: Preliminary findings
Authors: Venkatraman Anumitha , Hawkins Jan , McCain Robyn , Duan Chenwei , Cannes do Nascimento Naila , Cox Abigail , Sivasankar M. Preeti
Published: October 2022

Rationale

Systemic dehydration negatively alters the expression of vocal fold inflammatory and cell junction markers. These biological changes can have downstream effects on the healing processes of injured vocal folds. In the dermis, reduced hydration prolongs inflammation and delays healing. It is unknown whether this biological effect is observed in vocal fold tissue.

Objective

To investigate the effects of systemic dehydration on vocal fold healing outcomes following acute, bilateral vocal fold injury in a rodent model.

Methods

Eighteen systemic dehydrated and 18 euhydrated adult male Sprague Dawley rats experienced bilateral vocal fold injuries or no injury (N = 9/group). Vocal fold gene expression levels of inflammatory mediators and epithelial cell junction markers were measured 24 h post‐injury.

Results

Pro‐inflammatory gene markers (IL‐1β; TNF‐α) were differentially expressed in response to systemic dehydration with vocal fold injury compared to non‐injury. Epithelial cell junction markers (Cadherin‐3, Desmoglein‐1) also exhibited divergent trends following systemic dehydration, but these data were not statistically significant.

Conclusions

Systemic dehydration may affect cellular vocal fold healing processes within 24 h. These findings lay the groundwork for further investigation of how hydration status can affect vocal fold tissue recovery and influence clinical care.
Effect of Poly(Oxanorbonene)‐ and Poly(Methacrylate)‐Based Polyzwitterionic Surface Coatings on Cell Adhesion and Gene Expression of Human Keratinocytes
Authors: Eickenscheidt Alice , Lavaux Valentine , Paschke Stefan , Martínez Alejandro Guajardo , Schönemann Eric , Laschewsky André , Lienkamp Karen , Staszewski Ori
Published: October 2022

Polyzwitterions are generally known for their anti‐adhesive properties, including resistance to protein and cell adhesion, and overall high bio‐inertness. Yet there are a few polyzwitterions to which mammalian cells do adhere. To understand the structural features of this behavior, a panel of polyzwitterions with different functional groups and overall degrees of hydrophobicity is analyzed here, and their physical and biological properties are correlated to these structural differences. Cell adhesion is focused on, which is the basic requirement for cell viability, proliferation, and growth. With the here presented polyzwitterion panel, three different types of cell‐surface interactions are observed: adhesion, slight attachment, and cell repellency. Using immunofluorescence methods, it is found that human keratinocytes (HaCaT) form focal adhesions on the cell‐adhesive polyzwitterions, but not on the sample that has only slight cell attachment. Gene expression analysis indicates that HaCaT cells cultivated in the presence of a non‐adhesive polyzwitterion have up‐regulated inflammatory and apoptosis‐related cell signaling pathways, while the gene expression of HaCaT cells grown on a cell‐adhesive polyzwitterion does not differ from the gene expression of the growth control, and thus can be defined as fully cell‐compatible.
Oxides and Nitrides with Asymmetric Pore Structure from Block Copolymer Co‐Assembly and Non‐Solvent Induced Phase Separation
Authors: Hesse Sarah A. , Fritz Kevin E. , Beaucage Peter A. , Susca Ethan M. , Suntivich Jin , Wiesner Ulrich
Published: October 2022

Materials combining an asymmetric pore structure with mesopores everywhere enable high surface area accessibility and fast transport, making them attractive for e.g., energy conversion and storage applications. Block copolymer (BCP)/inorganic precursor co‐assembly combined with non‐solvent induced phase separation (NIPS) provides a route to materials in which a mesoporous top surface layer merges into an asymmetric support with graded porosity along the film normal and mesopores throughout. Here, the co‐assembly and non‐solvent‐induced phase separation (CNIPS) of poly(isoprene)‐b‐poly(styrene)‐b‐poly(4‐vinylpyridine) (ISV) triblock terpolymer and titanium dioxide (TiO2) sol‐gel nanoparticlesare reported. Heat‐treatment in air results in free‐standing asymmetric porous TiO2. Further thermal processing in ammonia results in free‐standing asymmetric porous titanium nitride (TiN). processing changes alter structural membrane characteristics is demonstrated. Changing the CNIPS evaporation time results in various membrane cross‐sections ( finger‐like to sponge‐like). Oxide and nitride material composition, crystallinity, and porosity are tuned by varying thermal processing conditions. Finally, thermal processing condition effects are probed on phase‐pure asymmetric nitride membrane behavior using cyclic voltammetry to elucidate their influence, e.g., on specific capacitance. Results provide further insights into improving asymmetric and porous materials for applications including energy conversion and storage, separation, and catalysis and motivate a further expansion of CNIPS to other (in)organic materials.
Conservative compact difference scheme based on the scalar auxiliary variable method for the generalized Kawahara equation
Authors: Chen Hongtao , He Yuyu
Published: October 2022

In this paper, a conservative compact difference scheme for the generalized Kawahara equation is constructed based on the scalar auxiliary variable (SAV) approach. The discrete conservative laws of mass and Hamiltonian energy and boundedness estimates are studied in detail. The error estimates in discrete
‐norm and
‐norm of the presented scheme are analyzed by using the mathematical induction and discrete energy method. We give an efficient algorithm of the presented scheme, which only needs to solve two decoupled equations.
Technical note: A method for generating lesion‐specific nonuniform rotational margins for targets remote from isocenter
Authors: Dial Christian , Sarkar Vikren , Nelson Geoff , Paxton Adam , Salter Bill
Published: October 2022

Purpose

To present a novel method for generating nonuniform lesion‐specific rotational margins for targets remote from isocenter, as encountered in single isocenter multiple metastasis radiotherapy.

Methods

Target contours are rotated using a large series of 3D rotations, corresponding to a given range of rotational uncertainty, and combined to create a rotational envelope that encompasses potential motion. A set of artificial spherical targets ranging from 0.5 to 2.0 cm in diameter, and residing a distance of 1 – 15 cm from isocenter, is used to generate rotational envelopes assuming uncertainties of 0.5–3.0°. Computing time and number of samples are reported for simulated scenarios. Hausdorff distances (HD) between rotational envelopes and original target structures are calculated to represent the magnitude of uniform expansion required to encompass potential rotation. Volume differences between uniform expansions (based on HD) and rotational envelopes are reported to articulate potential advantages.

Results

Median time to generate rotational envelopes was 60 s (31–974 s). Median required samples was 86 (61–851). Maximum HD for all targets located 10 cm from isocenter was 1.5 mm, 3.0 mm, 5.8 mm, and 8.6 mm assuming 0.5°, 1.0°, 2.0°, and 3.0° of rotational uncertainty, respectively. At 5 cm from isocenter and assuming 0.5° of rotational uncertainty, volumes were decreased by 0.07 cc (60%), 0.24 cc (39%), and 1.08 cc (19%) for 5 mm, 10 mm, and 20 mm targets respectively. At 10 cm from isocenter and 1.0° of uncertainty, volumes decreased by 0.42 cc (58%), 2.0 cc (40%), and 2.5 cc (27%). On average target volumes decreased 45% (SD = 17%) when compared with uniform expansions based on HD.

Conclusion

Rotational margins may be generated by sampling a set of 3D rotations. Resulting margins explicitly account for target shape, distance from isocenter, and magnitude of rotational uncertainty, while reducing treated volumes when compared with uniform expansions.
Three adaptive hybrid derivative‐free projection methods for constrained monotone nonlinear equations and their applications
Authors: Liu Pengjie , Wu Xiaoyu , Shao Hu , Zhang Yan , Cao Shuhan
Published: October 2022

In this work, by considering the hyperplane projection and hybrid techniques, three scaled three‐term conjugate gradient methods are extended to solve the system of constrained monotone nonlinear equations, and the developed methods have the advantages of low storage and only using function values. The new methods satisfy the sufficient descent condition independent of any line search criterion. It has been proved that three new methods converge globally under some mild conditions. The numerical experiments for constrained monotone nonlinear equations and image de‐blurring problems illustrate that the proposed methods are numerically effective and efficient.
Antiproliferative Activity of (−)‐Isopulegol‐based 1,3‐Oxazine, 1,3‐Thiazine and 2,4‐Diaminopyrimidine Derivatives
Authors: Bamou Fatima Z. , Le Tam M. , Tayeb Bizhar A. , Tahaei Seyyed A. S. , Minorics Renáta , Zupkó István , Szakonyi Zsolt
Published: October 2022

A series of novel heterocyclic structures, namely 1,3‐oxazines, 1,3‐thiazines and 2,4‐diaminopyrimidines, were designed and synthesised. The bioassay tests demonstrated that, among these analogues, 2,4‐diaminopyridine derivatives showed significant antiproliferative activity against different human cancer cell lines (A2780, SiHa, HeLa, MCF‐7 and MDA‐MB‐231). Pyrimidines substituted with N2‐(p‐trifluoromethyl)aniline, in particular, displayed a potent inhibitory effect on the growth of cancer cells. Structure–activity relationships were also studied from the aspects of stereochemistry on the aminodiol moiety as well as exploring the effects of substituents on the pyrimidine scaffold.
High strength, anti‐freezing, and conductive poly(vinyl alcohol)/urea ionic hydrogels as soft sensor
Authors: Ye Wenhao , Guo Meiling , Li Qing , Wang Li , Zhao Chuanxia , Xiang Dong , Lai Jingjuan , Li Hui , Li Zhenyu , Wu Yuanpeng
Published: October 2022

Hydrogel‐based sensors with excellent flexibility and stretchability have received extensive attention. However, fabricating anti‐freezing, high‐strength, and conductive hydrogel‐based sensors remains a significant challenge. A stretchable sensor with high strength and anti‐freezing herein is constructed using poly(vinyl alcohol)/urea (PVA/urea) ionic hydrogels. The PVA/urea ionic hydrogels were prepared by a simple strategy of soaking the freeze–thawed PVA hydrogels in sodium citrate (Na3Cit) water/urea aqueous solutions. The presence of Na3Cit in the hydrogel produces hydrophobic aggregation, endowing the PVA/urea ionic hydrogel with high mechanical properties (~1.51 MPa) and makes the hydrogel have high strain gauge factors (GF = 1.94). The synergistic effect of Na3Cit and urea endows the PVA/urea ionic hydrogel with anti‐freezing properties (~−20°C). The obtained sensors have excellent stability (100 cycles at ε = 85%) and could detect various human activities even at −20°C. More importantly, joint motion can be monitored wirelessly via Bluetooth at −20°C. This work provides a feasible method to construct anti‐freezing, high‐strength, and conductive hydrogel. It paves the way for versatile applications in human‐motion detection, intelligence device, and biomimetic skin.
Leveraging Baird aromaticity for advancement of bioimaging applications
Authors: Martin Maxwell I. , Pati Avik K. , Abeywickrama Chathura S. , Bar Sukanta , Kilic Zeliha , Altman Roger B. , Blanchard Scott C.
Published: October 2022

In this perspective, we highlight the recent progress in utilizing Baird aromatic species to improve fluorophore performance in microscopy and imaging applications. We specifically focus on the origins of the use of Baird aromaticity in fluorescence applications, the development of “self‐healing” fluorophores leveraging cyclooctatetraene’ Baird aromaticity, and where developments need to occur to optimize this technology.
Adaptive aromaticity in osmapentalene and osmapyridinium complexes with carbone ligands
Authors: You Feiying , Qiu Rulin , Zhu Jun
Published: October 2022

Discovery of species with adaptive aromaticity, being aromatic in both the lowest‐lying singlet and triplet states (S0 and T1), is a significant challenge because cyclic conjugated complexes are commonly aromatic in one state only according to Hückel's and Baird's rules. On other hand, the carbone ligands containing two lone pair electrons at the carbon(0) atom have attracted considerable attention from both theoretical and experimental chemists recently. Here, we carry out density functional theory (DFT) calculations on osmapentalene and osmapyridinium complexes with carbone ligands to examine their aromaticity in both the S0 and T1 states. It is found that these complexes can possess adaptive aromaticity, supported by various aromaticity indices including the harmonic oscillator model of aromaticity (HOMA), nucleus‐independent chemical shift (NICS), anisotropy of the induced current density (ACID), electron density of delocalized bonds (EDDB), and the change of heat of hydrogenation (∆∆H). Our findings expand the scope of the concept of adaptive aromaticity, inviting experimental chemists' verification to enrich aromatic organometallic chemistry.
Plasma Post‐Treatment Process‐Induced Grain Coalescence to Improve the Electron Field‐Emission Properties of Ultrananocrystalline Diamond Films
Authors: Chen Chengke , He Zhi , Chen Wei-En , Yeh Chien-Ray , Lin Chii-Ruey , Leou Keh-Chyang , Lin I-Nan , Hu Xiaojun
Published: October 2022

Plasma post‐treatment (PPT) process is an effective way to improve the electron field‐emission (EFE) properties of microwave plasma chemical vapor deposited ultrananocrystalline diamond (MP‐UNCD) films, while its effects on hot‐filament chemical vapor deposited UNCD (HF‐UNCD) films were not confirmed. Due to monodispersed Ta atoms existing in HF‐UNCD films, PPT process shows different effects on the structure evolution and EFE properties of HF‐UNCD films and MP‐UNCD films. CH4/N2 PPT process make diamond grains change from small spherical particles to large plate‐like aggregates with lots of stacking faults in HF‐UNCD films. This is ascribed to both the CN species in CH4/N2 plasma, which induces anisotropic growth of diamond and the monodispersed Ta atoms resulted in transition of graphite to diamond, which connect the neighboring nanosized diamond grains to a larger one and produce lots of stacking faults. The charges are easier to accumulate and emitted in the edges of the plate‐like diamond and stacking faults have lower negative electron affinity. These lower the turn‐on field from 26.3 to 12.7 V μm−1. It is different from that of MP‐UNCD films, in which only anisotropic growth occurs and forms needle‐like diamond due to CN species.
Mathematical Model of Metal–Oxide Memristor Resistive Switching based on Full Physical Model of Heat and Mass Transfer of Oxygen Vacancies and Ions
Authors: Busygin Alexander Nikolaevich , Udovichenko Sergey Yurievich , Ebrahim Abdullah Haidar Abdo , Bobylev Andrey Nikolaevich , Gubin Alexey Alexandrovich
Published: October 2022

Herein, a 1D mathematical model of memristor resistive switching that includes a full physical model of steady‐state heat and mass transfer is developed. The model considers ions and vacancies generation, recombination, and drift in an electric field in the memristor structure with dominant charge transport mechanism of electron tunnel hopping through vacancies. The distributions of vacancy concentration depending on the applied voltage and the given temperature of the memristor are found by numerical simulation. A good agreement is obtained between the part of the simulated current–voltage characteristics and the experimental one. There is no noticeable temperature gradient in a forming‐free nonfilament memristor. Therefore, the calculation of the vacancy concentration and the current–voltage characteristics in a forming‐free memristor with constant temperature over the film is appropriate. It is shown that the ion‐vacancy recombination can be neglected at temperatures over 600 K. In that case, the equation for ions, as well as the recombination term in the equation for vacancies can be neglected. The developed model at the same time consider all the processes occurring in the oxide layer and allow to reduce the computational complexity without significant loss of accuracy. The proposed model can be used to model large memristor arrays.
The Design of SnO2‐Dominated Electron Transport Layer for High‐Efficiency Sb2(S,Se)3 Solar Cells
Authors: Mao Xiaoli , Wang Changxue , Bian Moran , Wan Lei , Yang Xi , Zhou Ru
Published: October 2022

Antimony chalcogenide semiconductors have received much attention for serving as promising light harvesters owing to their excellent materials and photoelectric properties. Particularly, Sb2(S,Se)3 alloyed materials share the complementary advantages of Sb2S3 and Sb2Se3, showing a tunable bandgap ranging from 1.1 to 1.7 eV. In Sb2(S,Se)3 solar cells, although Sb2(S,Se)3 absorber material shows a friendly character to the environment, the widely used CdS electron transport layer (ETL) that often affords considerable device efficiencies is not environmental friendly; moreover, CdS often suffers from severe parasitic light absorption due to its relatively narrow band gap of 2.4 eV. Hence, the exploration of Cd‐free or less‐Cd‐based ETLs is urgently needed. Herein, SnO2‐dominated ETLs are carefully designed by optimizing the concentration of SnO2 precursor solutions and spin‐coating cycles, and are further constructed over 8%‐efficient Sb2(S,Se)3 solar cells, together with the effective modification of SnO2/Sb2(S,Se)3 with an ultrathin CdS layer. The morphological and optical–electrical properties of ETLs, the performance of solar cells, and the related charge recombination mechanisms are discussed. The designed SnO2‐dominated ETLs have sharply decreased the use of heavy metal Cd, thereby reducing the risk of environmental pollution. This work provides important enlightenment for designing totally environmentally friendly Sb2(S,Se)3 solar cells.
Imperfect repair models: Sequential goodness‐of‐fit testing based on predictive performances
Authors: El‐Aroui Mhamed‐Ali , Gaudoin Olivier
Published: October 2022

Imperfect repair (IR) modelling has attracted a lot of attention during the last decades. To assess and predict repairable systems' reliability, analysts have to choose among a plethora of models: renewal processes, non‐homogeneous Poisson processes (NHPPs), Brown–Proschan, Kijima, ARA, ARI, Quasi‐Renewal (QR), Trend‐Renewal and so forth. Choosing an appropriate model for a given failures, dataset is an important practical issue. The fit of an IR model can be assessed using goodness‐of‐fit (GoF) tests but very few have been proposed and a good fit to past data does not guarantee good reliability predictions. This work proposes general GoF tests for IR models based on sequential (or on‐line) assessment of times‐to‐failures forecasts. The suggested predictive‐sequential (or prequential) GoF tests have a low computational complexity and a common test statistic for several IR models. These tests have been proved to be asymptotically distribution‐free (ADF) for renewal and power‐law processes (PLPs). Our numerical simulations and preliminary theoretical results highly suggest that this ADF property still holds for several other IR models. The prequential tests are much easier to use than the already known bootstrap tests, and a simulation study shows that they are also slightly more powerful. The simulations also show that the prequential tests are powerful to identify classes of similar appropriate models but are much less powerful to distinguish models belonging to the same class. A comparison of MTTF estimates show that models from the same class give close reliability predictions and that the tests are able to reject models which would yield to dramatic errors in reliability predictions.
Mesoporosity and Acidity Manipulation in ZSM‐23 and theirn‐Hexadecane Hydroisomerization Performance
Authors: Bai Di , Meng Jipeng , Li Chuang , Zhang Mingming , Liang Changhai
Published: October 2022

The enhanced mesoporosity in the networks is expected to offer a potential route to surmount mass‐transport constraints within one‐dimensional microporous structural zeolites. Highly crystalized ZSM‐23 zeolite was synthesized and subsequently post‐treated with alkali‐etching and acid‐etching, the effects of post‐treatments on the physical and chemical properties of the parent zeolite were investigated via XRD, N2physical adsorption, FE‐SEM, TEM,27Al MAS NMR, Py‐IR and NH3‐TPD. The catalytic activity of various Pt supported bifunctional catalysts was investigated vian‐hexadecane hydroisomerization. The post‐treated process not only increased the pore volume as well as the specific surface area, which efficiently improved the diffusion efficiency, but also changed the acidity and acid distribution of zeolite: alkali treatment could increase the content of total Brönsted acid while acid treatment exhibited an opposite trend. Acid treatment effectively promoted the density of weak Brönsted acid sites and suppressed the med‐strong Brönsted acid sites. With the manipulation of acidity and development of mesoporosity in zeolite, the formation of isomers and the suppression of cracked products in then‐hexadecane hydroisomerization were accomplished. The catalytic performance of catalysts showed that acid treatment could effectually promote the formation of isomeric products and inhibit cracking reactions. Especially, Pt/Z(1.0 HN) catalyst with suitable distribution of acid sites and textural properties, exhibited an outstandingn‐C16hydroisomerization performance with the highesti‐C16yield of 64 wt.% at 340 °C.
Engineering Metal Alloy Nanocrystals Anchored on N‐Doped Nanoporous Carbon for Li‐O2 Batteries
Authors: Wang Xiaomin , Qi Pan , Zhang Lihao , Zhao Yajun , Luo Hao , Zhang Dawei
Published: October 2022

The development of highly efficient oxygen catalysts is crucial for improving the storage capacity and stability of Li‐O2 batteries. Herein, we report a simple engineering method to prepare the composite electrocatalyst of the CoNi alloy nanoparticles anchored on the N‐doped porous carbon substrate (CoNi/NC), which exhibits the enhanced electrocatalytic performance for the Li‐O2 batteries due to the synergetic effect between the bimetal CoNi alloy and the N‐doped porous carbon framework. The porous structure can expose more active sites, enhance the mass transfer, and temporarily store the Li2O2 intermediate. The CoNi/NC catalyst makes the batteries show a high discharge capacity of 17783 mA h g−1, a low overvoltage of 1.03 V, and long cycle life of 194 cycles. These results indicate that such a simple engineering preparation method can benefit the large‐scale production of high‐efficiency and cost‐effective electrocatalysts for energy applications.
A Nanoneedle Ni12P5 Array for Hydrogen Evolution Reaction with High Efficiency over a Wide pH Range
Authors: Wang Minmin , Zhou Li , Zhang Mengke , Song Wenwu , Zhong Weiting , Wang Xunyue , Tang Yanfeng
Published: October 2022

Transition metal phosphides (TMP) with high conductivity and better H* intermediate adsorption energy have attracted great attention in hydrogen evolution process. Herein, a Ni12P5 nanoneedle array was synthesized by a facile one‐step phosphorization method. As expected, the obtained Ni12P5 nanoneedle arrays exhibits high HER performance, and low overpotentials of 59, 117, and 148 mV are need to drive hydrogen evolution at current densities of 10, 50, and 100 mA cm−2 in 1 mol/L KOH electrolyte, respectively. Meanwhile, the obtained electrode exhibits excellent hydrogen evolution activity in both acidic and neutral media. Excellent electrochemical performances demonstrate that the nickel phosphide could be a candidate for high‐performance water electrolysis over a wide pH range.
Determination of Allura Red AC with a β‐Cyclodextrin‐Modified Carbon Paste Electrode
Authors: Pliuta Konstantin , Snigur Denys
Published: October 2022

The problem of reducing the amount of the analyzed sample and waste during chemical analysis has recently received special attention. In this paper, a method relating to adsorptive stripping voltammetry, using a carbon paste electrode modified with β‐Cyclodextrin were used for Allura Red AC determination in soft drinks. The redox behavior of the dye was studied using the developed sensor, and a mechanism for its oxidation was proposed. Under optimal analysis conditions, the instrumental range of determined concentrations is 0.16–4.9 μg/mL, and the LOQ is 0.21 μg/mL with an RSD below 10 %. The proposed methodology and developed sensor have been successfully applied to model solutions and soft drinks analysis.