bluuebunny/crossref_metadata_2025 huggingface dataset:
Quasi‐supervised Strategies for Compound‐protein Interaction Prediction
Authors: Çakı Onur , Karaçalı Bilge
Published: November 2021

In‐silico compound‐protein interaction prediction addresses prioritization of drug candidates for experimental biochemical validation because the wet‐lab experiments are time‐consuming, laborious and costly. Most machine learning methods proposed to that end approach this problem with supervised learning strategies in which known interactions are labeled as positive and the rest are labeled as negative. However, treating all unknown interactions as negative instances may lead to inaccuracies in real practice since some of the unknown interactions are bound to be positive interactions waiting to be identified as such. In this study, we propose to address this problem using the Quasi‐Supervised Learning (QSL) algorithm. In this framework, potential interactions are predicted by estimating the overlap between a true positive dataset of compound‐protein pairs with known interactions and an unknown dataset of all the remaining compound‐protein pairs. The potential interactions are then identified as those in the unknown dataset that overlap with the interacting pairs in the true positive dataset in terms of the associated similarity structure. We also address the class‐imbalance problem by modifying the conventional cost function of the QSL algorithm. Experimental results on GPCR and Nuclear Receptor datasets show that the proposed method can identify actual interactions from all possible combinations.
A fixed point approach for tuning circuit problem in dislocated b‐metric spaces
Authors: Younis Mudasir , Singh Deepak , Abdou Afrah A. N.
Published: November 2021

The content of this article is threefold. First, we enunciate some novel results concerning Reich‐
mappings endowed with a graph
in the context of dislocated b‐metric spaces. By virtue of nontrivial examples, we show our results improve, extend, generalize, and unify several noteworthy results in the existing state‐of‐art. We adopt computer simulation validating our results. Second, we introduce some new fixed point results having index
on the underlying mapping, which is entirely a new concept, followed by an illustrative example with various cases. Lastly, we present an application related to electrical engineering, where a problem concerning the transformation of solar energy to electric power is discussed. We also furnish some open problems related to our study that may open up new directions related to our findings.
Dynamical behavior of a Lotka–Volterra competition system in open advective environments
Authors: Yan Xiao , Nie Hua , Li Yanling , Wu Jianhua
Published: November 2021

In this paper, we are concerned with a general reaction–diffusion–advection model which characterizes the interactions between two competing species in river environments. By regarding advection rates of two species as variable parameters, we provide an efficient way to completely understand the local dynamics. It turns out that there always exist two critical curves which may separate competition outcomes into competitive exclusion, bistability, and coexistence. As a further development, under the assumption that the ratio of advection and diffusion rates of one species is greater than or equal to that of the other species, we give a specific classification on the global dynamics, which shows that bistability does not happen, but coexistence and competitive exclusion may occur. These interesting results indicate that advective movements play a key role in determining the dynamical behaviors.
Diamond alpha Bennett‐Leindler type dynamic inequalities and their applications
Authors: Kayar Zeynep , Kaymakçalan Billur , Pelen Neslihan Nesliye
Published: November 2021

In this paper, two kinds of dynamic Bennett‐Leindler type inequalities via the diamond alpha integrals are derived. The first kind consists of eight new integral inequalities which can be considered as mixed type in the sense that these inequalities contain delta, nabla and diamond alpha integrals together due to the fact that convex linear combinations of delta and nabla Bennett‐Leindler type inequalities give diamond alpha Bennett‐Leindler type inequalities. The second kind involves four new inequalities, which are composed of only diamond alpha integrals, unifying delta and nabla Bennett‐Leindler type inequalities. For the second type, choosing
or
not only yields the same results as the ones obtained for delta and nabla cases but also provides novel results for them. Therefore, both kinds of our results expand some of the known delta and nabla Bennett‐Leindler type inequalities, offer new types of these inequalities, and bind and unify them into one diamond alpha Bennett‐Leindler type inequalities. Moreover, an application of dynamic Bennett‐Leindler type inequalities to the oscillation theory of the second‐order half linear dynamic equation is developed and presented for the first time ever.
Fractional‐order backstepping strategy for fractional‐order model of COVID‐19 outbreak
Authors: Veisi Amir , Delavari Hadi
Published: November 2021

The coronavirus disease (COVID‐19) pandemic has impacted many nations around the world. Recently, new variant of this virus has been identified that have a much higher rate of transmission. Although vaccine production and distribution are currently underway, non‐pharmacological interventions are still being implemented as an important and fundamental strategy to control the spread of the virus in countries around the world. To realize and forecast the transmission dynamics of this disease, mathematical models can be very effective. Various mathematical modeling methods have been proposed to investigate the transmission patterns of this new infection. In this paper, we utilized the fractional‐order dynamics of COVID‐19. The goal is to control the prevalence of the disease using non‐pharmacological interventions. In this paper, a novel fractional‐order backstepping sliding mode control (FOBSMC) is proposed for non‐pharmacological decisions. Recently, new variant of this virus have been identified that have a much higher rate of transmission, so finally the effectiveness of the proposed controller in the presence of new variant of COVID‐19 is investigated.
Whole‐brain steady‐state CEST at 3 T using MR Multitasking
Authors: Han Pei , Cheema Karandeep , Lee Hsu‐Lei , Zhou Zhengwei , Cao Tianle , Ma Sen , Wang Nan , Han Hui , Christodoulou Anthony G. , Li Debiao
Published: November 2021

Purpose

To perform fast 3D steady‐state CEST (ss‐CEST) imaging using MR Multitasking.

Methods

A continuous acquisition sequence with repetitive ss‐CEST modules was developed. Each ss‐CEST module contains a single‐lobe Gaussian saturation pulse, followed by a spoiler gradient and eight FLASH readouts (one “training line” + seven “imaging lines”). Three‐dimensional Cartesian encoding was used for k‐space acquisition. Reconstructed CEST images were quantified with four‐pool Lorentzian fitting.

Results

Steady‐state CEST with whole‐brain coverage was performed in 5.6 s per saturation frequency offset at the spatial resolution of 1.7 × 1.7 × 3.0 mm3. The total scan time was 5.5 min for 55 different frequency offsets. Quantitative CEST maps from multipool fitting showed consistent image quality across the volume.

Conclusion

Three‐dimensional ss‐CEST with whole‐brain coverage can be done at 3 T within 5.5 min using MR Multitasking.
New Color Metrology Content in IDMS v1.1
Authors: Masaoka Kenichiro
Published: November 2021

To properly drive wide‐gamut displays' development, a suitable and unified gamut size measurement methodology is critically important.
Electrically Conductive Adhesives Facilitate Emerging Display Technologies
Authors: Dyson Matthew
Published: November 2021

The compelling attributes of ECAs mean that these materials—already used in many display applications—probably will be employed in large‐area LED‐based displays mounted on flexible substrates.
Aphanomyces invadans: The Causative Agent of the Epizootic Ulcerative Syndrome in Albino Northern Snakeheads
Authors: He Yang , Fan Wei , Su Jian , Wang Jun , Liu Yonghong , Qin Chuanjie , Zou Yuanchao , Shi Xiaotao , Wang Jin
Published: November 2021

A suspected epizootic ulcerative syndrome with a 50–70% morbidity rate broke out in farmed albino-type (AT) Northern Snakeheads Channa argus at Jinming farm, Chao-Yang Town, southwest China. To investigate the pathogen, diseased fish were sampled and laboratory examinations were conducted. Three specific staining methods (Grocott’s hexamine silver, glycogen–periodic acid–Schiff, and modified Gram’s stain) were also applied for a clear observation of fungi in tissues. Histopathological changes were studied to reveal the pathogenic mechanism. Results showed that Aphanomyces invadans was the causative agent of the disease in AT fish, judging from the fungus-like hyphae, fungal granulomas, and 99% similarity of PCR products to A. invadans (MN814020.1). Among the three fungal staining methods, Grocott’s hexamine silver was the best; this method dyed the fungal hyphae black, while the surrounding muscle was dyed brown. Histopathologically, the affected skin and muscle exhibited remarkable dermatitis, myositis, and fungal granulomas, whereas the other tissues (e.g., gills, liver, spleen, kidneys, and intestines) showed histopathological changes related to osmotic imbalance. In conclusion, the causative agent of disease in AT Northern Snakeheads was A. invadans, which invaded the skin and muscle, causing ulcers in the skin.
Accuracy and Precision of Otolith-Derived Age Interpretations for Known-Age Lake Trout
Authors: Osborne Christopher A. , Robinson Jason M. , Lantry Brian F. , Weidel Brian C. , Harding Ian , Connerton Michael J.
Published: November 2021

Catch-at-age data are used to inform important management decisions for recovering populations of Lake Trout Salvelinus namaycush. Age data for Lake Trout are commonly derived from interpretation of annual growth marks (annuli) on the fish’s otoliths. Due to the tendency for annuli to vary in appearance and the subjectivity that is inherent to any age interpretation method, it is important that the common sources of interpretation error be well understood for any aging method used to inform management plans. In this study, coded wire tags were used to establish true ages for 153 Lake Trout to measure the precision and accuracy of age interpretations made from transverse-sectioned otoliths and to identify sources of potential age interpretation error that researchers and managers may encounter when using this method. Precision of age interpretations, as measured by average coefficient of variation, ranged from 7.9% to 9.2%. Accuracy of age interpretations varied among readers, with exact matches ranging from 41.8% to 53.6% and accuracy within ±1 year ranging from 81.0% to 83.0%. Age interpretation errors were more likely to be overestimates of true age for Lake Trout under age 7 and underestimates for Lake Trout over age 13. However, only reader 1 exhibited significant systematic bias in their age interpretations. Poor clarity of the first annuli, growth checks resembling annuli, and faintness of narrow annuli near otolith margins in older fish were identified as likely sources of interpretation error in this study. A digital reference collection of known-age Lake Trout otoliths is provided as supplemental material in the online version of this article. This collection can be used for training new readers, measuring the accuracy of age interpretations, and monitoring for aging bias by anyone using otoliths to obtain age data for Lake Trout.
Real world use of oral treatments in interstitial cystitis/bladder pain syndrome in the UK: Outcome of a cross sectional study
Authors: Garba Kamaluddeen , Avery Miriam , Yusuh Muhammadbukhoree , Abdelwahab Omar , Harris Scott , Birch Brian R. , Lwaleed Bashir A.
Published: November 2021

Background

To describe the oral treatments people living with interstitial cystitis/bladder pain syndrome (IC/BPS) are using to treat their urologic condition in the UK.

Method

A questionnaire hyperlink encompassing current and previous medications taken for IC/BPS with other sociodemographic and diagnostic indices was available to the Bladder Health UK website. Interested and fully consented individuals accessed and completed the survey.

Results

A total of 601 accessed the questionnaire of whom 173 participants responded (response rate: 28.7%) with a mean ± SD O'Leary/Sant scores of 20.12 ± 9.38. A sample size of 171 was estimated to be used in the survey. A fifth of the participants were not on any treatment at all. Amitriptyline was the most prevalent medication in use both alone and in combination. A shift in the use of unapproved (for IC/BPS) antidepressant, smooth muscle relaxant, opioids, gabapentenoids, and antibiotics was observed in the sample. There were no significant differences between the mean (SD) O'Leary/Sant scores of cohorts currently taking oral medications and those not taking it. More than two‐thirds of the participants had been diagnosed with the disease more than 5 years. Just under a half (47.4%) of participants reported a history of allergy.

Conclusion

Our study provides contemporary evidence that the treatments used for managing IC/BPS encompass a broad range of medications both recommended and not recommended by current guidelines. The latter suggests patients are willing to try novel treatments when more conventional ones are ineffective.
Opaque selling of multiple substitutable products with finite inventories
Authors: Liu Qian , Xiao Yongbo , Zhang Dan
Published: November 2021

Opaque selling, in which a seller offers opaque goods (OGs), in addition to physical goods, has been shown to be an effective strategy to segment a market and improve the seller's profit. This article studies opaque selling with stochastic demand and fixed initial inventories of multiple products, where the seller dynamically controls the product offers and determines the product assignment to fulfill the demand for OGs over time. The problem is formulated as a stochastic dynamic program. Due to the curse of dimensionality, we study the fluid control problem that gives a time‐based fluid policy and a stationary probabilistic fulfillment strategy. We show that the fluid policy is asymptotically optimal when the arrival rates and initial inventory level are scaled up linearly. Furthermore, we propose a decomposition heuristic based on the corresponding fluid solution. The decomposition heuristic is shown to provide a tighter upper bound than the fluid control problem. Numerical study on a set of test instances illustrates the performance and efficacy of opaque selling.
Eulerian finite volume formulation using Lagrangian marker particles for incompressible fluid–structure interaction problems
Authors: Shimada Tokimasa , Nishiguchi Koji , Bale Rahul , Okazawa Shigenobu , Tsubokura Makoto
Published: November 2021

We propose a monolithic fluid–structure interaction (FSI) method that uses the cell‐centered finite volume formulation in the Eulerian description, Lagrangian marker particles allocated in the solid region, and the incompressible mixture formulation. In the proposed method, we compute all the basic equations and spatial derivatives, except the solid constitutive equations, on an Eulerian mesh to avoid neighboring particle search. Although full Eulerian methods that use a Cartesian mesh are attractive for FSI problems that require large‐scale computing and include complex geometries and the large deformation of the solid, they cannot avoid the numerical dissipation of the interfaces or internal variables of the solid caused by their advection. This computational problem has been a barrier to the industrial application of full Eulerian mesh methods. In the numerical examples, we confirmed that the proposed method retains sharp interfaces, such as the corners of a square solid, and yields more accurate numerical results for the deformation, energy, and incompressibility of a solid in fluid than our conventional Eulerian FSI method.
Alignment layers based on poly(oxadiazole‐naphthylimide)s: New aspects on tuning anisotropy of the surface morphology and adhesion via rubbing
Authors: Stoica Iuliana , Barzic Andreea Irina , Albu Raluca Marinica , Rusu Radu‐Dan , Damaceanu Mariana‐Dana
Published: November 2021

Two poly(oxadiazole‐naphthylimide) films are prepared and characterized to elucidate their suitability as alignment layers for nematics in display devices. First, rheological behavior is analyzed to establish in correlation with molecular modeling the optimal conditions of solution shearing to obtain uniform films by spin coating. Second, the polymer foils are subjected to rubbing with cellulose diacetate cloth to induce surface anisotropy required for nematic orientation. Novel insights are extracted here by studying the effect induced by the positioning of the textile fiber parallel/orthogonal to the rubbing direction on the induced polymer morphology through atomic force microscopy. The balance between the isotropic and anisotropic characters of the surface morphology of the unrubbed and rubbed polyimide (PI) samples is evaluated by Fourier spectrum integrated into polar coordinates and autocorrelation function analysis. The involvement of the created surface features on the anisotropy of the interfacial PI/nematic adhesion is further investigated. The qualitative orientation ability of the surface textured samples is evaluated revealing that both PI chain flexibility and fiber positioning are paramount for attaining uniform orientation of the nematic. These aspects are key factors in advancing modern displays via proper surface/bulk processing of the alignment layer.
Lignocellulosic fiber reinforced composites: Progress, performance, properties, applications, and future perspectives
Authors: Rangappa Sanjay Mavinkere , Siengchin Suchart , Parameswaranpillai Jyotishkumar , Jawaid Mohammad , Ozbakkaloglu Togay
Published: November 2021

Environmental awareness across the world has motivated researchers to focus their attention on the use of cellulosic fiber as reinforcement in polymer matrices. Lignocellulosic fibers are an abundantly available resource in all countries, which is cheap and easily renewable. Also, due to their properties, cellulosic plant fibers exhibit a great potential for use in polymer reinforcement. As a result, considerable research and development efforts have been directed towards the use of cellulosic fibers as a reinforcing material in composites. The use of cellulosic fiber reinforced composites has continuously increased during recent years, which benefits the cultivation of fiber plants and the economy of the country. This research area continues to be of interest to both industry and academia, the use of cellulosic fibers in composite applications being investigated throughout the world. Cellulosic fiber reinforced composites are reasonably strong, lightweight, harmless to human health and the environment, and biodegradable, hence they have the potential to be used in various applications. Recent progress in cellulosic fiber composites research has illustrated their great potential as structural components in automobiles, aerospace structures, construction, and building, and so forth. This study is an effort to create awareness about the research works that have been published in the field of natural fiber composites. This review briefly illustrates the main paths and results of major research published in the field of natural fiber reinforced polymer composites. The topics covered include the aspects of fiber treatment to improve the mechanical properties of the composites, manufacturing methods, performance of hybrid composites, effect of laminate configuration, and many different applications of natural fiber composites. By presenting a systematic view of the work performed in this area so far, this review will hopefully serve as a starting point for the development of new ideas in the research on natural fiber polymer composites.
Cellulose nanofiber networked bamboo particle‐based biocomposites
Authors: Bhole Krishnakant , Shivakumar Neerakallu D. , Chauhan Shakti Singh , Tonannavar Sanketh
Published: November 2021

This paper deals with preparation and characterization of cellulose nano fibers (CNF) extracted from the bamboo pulp using TEMPO (2,2,6,6,‐Tetramethyl‐1‐piperidinyloxy) oxidization method. The CNF was used as a binder to prepare biocomposites (particleboards) from bamboo particles. The specimens were fabricated using an industrial oven and further hot pressing. Morphological analysis of bamboo pulp and CNF was carried out using scanning electron microscope (SEM), confirming fiber formation in nanoscale. Dynamic Mechanical Analysis (DMA) of the pure CNF film shows storage modulus of 121.58 GPa. Composite specimens prepared were subjected to tensile and flexural tests to characterize the mechanical properties. The tensile strength was found to be 0.19 MPa for oven‐dried (OD) samples and 0.661 MPa for hot‐pressed (HP) samples. The modulus of elasticity (MOE) for OD samples was 121.8 and 1065.5 MPa for HP samples, respectively. Modulus of rupture (MOR) was found to be 0.77 and 3.25 MPa, for OD and HP samples, respectively. The present study results show that the CNF extracted from the bamboo pulp can be used as a sole binder in making biocomposites.
Translation of Karnofsky Performance Status (KPS) for use in inpatient cancer rehabilitation
Authors: McNair Keara M. , Zeitlin Dana , Slivka Anna Marie , Lequerica Anthony H. , Stubblefield Michael D.
Published: November 2021

Background

Better tools are needed to predict functional decline and oncologic prognosis in inpatient cancer rehabilitation. The Karnofky Performance Status (KPS) is a widely used scale of functional performance in oncology, although the scale differs from current rehabilitation terminology. Use of the KPS in inpatient rehabilitation may support a shared method of communication between cancer rehabilitation providers and the primary oncology teams.

Objective

To establish interrater reliability for translation of the KPS for use in inpatient cancer rehabilitation.

Design

Retrospective interrater reliability review.

Setting

A large inpatient rehabilitation hospital system.

Participants

Fifty randomized charts were chosen for review from a larger database of all patients admitted to an inpatient cancer rehabilitation program in 2020.

Intervention

Not applicable.

Main Outcome Measures

The KPS scale was translated into common inpatient rehabilitation grading consistent with the Continuity and Assessment Record and Evaluation (CARE) Item Set to support its use in this specialty area. Additionally, a list of best practice guidelines and scoring instructions were created to assist raters in determining appropriate levels within the scale. Members of the inpatient cancer rehabilitation team scored all patients within the larger database (n = 424) throughout 2020. A blinded rater completed retrospective chart reviews to score the 50‐chart sample. A two‐way random effects model was used to calculate an intraclass correlation coefficient (ICC) for the KPS scores at each of three time points (premorbid, admission, and discharge).

Results

The KPS interpretation for rehabilitation proved to be statistically reliable for the 50‐chart sample. The premorbid KPS interrater reliability was acceptable (ICC = 0.67; 95% confidence interval [CI]: 0.40–0.82), admission KPS reliability was good (ICC = 0.88, 95% CI: 0.78–0.93), and discharge reliability was excellent (ICC = 0.96; 95% CI: 0.91–0.98).

Conclusion

The KPS translation at three time points (premorbid, admission, and discharge) during the inpatient rehabilitation continuum has acceptable interrater reliability.
Epidemiologic evaluation of inhaled nitric oxide use among neonates with gestational age less than 35 weeks
Authors: Peluso Allison M. , Othman Hasan F. , Karnati Sreenivas , Sammour Ibrahim , Aly Hany Z.
Published: November 2021

Background and Objectives

The use of inhaled nitric oxide (iNO) in +late preterm and term infants with pulmonary hypertension is Food and Drug Administration (FDA) approved and has improved outcomes and survival. iNO use is not FDA approved for preterm infants and previous studies show no mortality benefit. The objectives were 1) to determine the usage of iNO among preterm neonates <35 weeks before and after the 2010 National Institutes of Health consensus statement and 2) to evaluate characteristics and outcomes among preterm neonates who received iNO.

Methods

This is a population‐based cross‐sectional study. Billing and procedure codes were used to determine iNO usage. Data were queried from the National Inpatient Sample from 2004 to 2016. Neonates were included if gestational age was <35 weeks. The epochs were spilt into 2004–2010 (Epoch 1) and 2011–2016 (Epoch 2). Prevalence of iNO use, mortality, bronchopulmonary dysplasia (BPD), intraventricular hemorrhage, length of stay, mechanical ventilation, and cost of hospitalization.

Results

There were 4865 preterm neonates <35 weeks who received iNO. There was a significant increase in iNO use during Epoch 2 (p < 0.001). There was significantly higher use in Epoch 2 among neonates small for gestational age (SGA) 2.3% versus 7.2%, congenital heart disease (CHD) 11.1% versus 18.6%, and BPD 35.2% versus 46.8%. Mortality was significantly lower in Epoch 2 19.8% versus 22.7%.

Conclusion

Usage of iNO was higher after the release of the consensus statement. The increased use of iNO among preterm neonates may be targeted at specific high‐risk populations such as SGA and CHD neonates. There was lower mortality in Epoch 2; however, the cost was doubled.
Target‐site resistance to trifluralin is more prevalent in annual ryegrass populations from Western Australia
Authors: Chen Jinyi , Yu Qin , Owen Mechelle , Han Heping , Patterson Eric , Sayer Chad , Powles Stephen
Published: November 2021

BACKGROUND

Trifluralin is widely used in Australia as one of the important pre‐emergence herbicides to control annual ryegrass (Lolium rigidum Gaud.) populations. Trifluralin resistance evolution and mechanisms have been identified in some ryegrass populations.

RESULTS

In this study, 21 putative resistant field survey populations from Western Australian were screened with trifluralin, and 90% (19 of 21) contained individuals surviving 480 g ha−1 trifluralin treatment. Twelve populations contained individuals possessing the known α‐tubulin resistance mutations at Val‐202, Thr‐239 and Arg‐243 in TUA4 (alpha‐tubulin 4 n), plus multiple potential resistance mutations in TUA4 pending genetic confirmation. Three populations had only individuals carrying newly identified (but uncharacterized) mutations in TUA3/TUA4. Radioactive work found that six populations evolved metabolic resistance to trifluralin, and at least four of them also possessed the known and/or putative target‐site mutations.

CONCLUSION

These results confirm that a high incidence of resistance to the dinitroaniline herbicide (trifluralin) is present, and target‐site tubulin mutations make a major contribution to resistance in these annual ryegrass populations. Co‐evolution of both target‐site and non‐target‐site resistance to per‐emergence herbicides warrants diverse management tactics.
The effect of almond intake on glycemic control: A systematic review and dose–response meta‐analysis of randomized controlled trials
Authors: Asbaghi Omid , Moodi Vihan , Neisi Azadeh , Shirinbakhshmasoleh Mina , Abedi Sajjad , Oskouie Fatemeh Hosseini , Eslampour Elham , Ghaedi Ehsan , Miraghajani Maryam
Published: November 2021

Number trials have evaluated the effect of almond intake on glycemic control in adults; however, the results remain equivocal. Therefore, the present meta‐analysis aims to examine the effectiveness of almond intake on glycemic parameters. Online databases including PubMed, Scopus, ISI web of science, Embase, and Cochrane Library were searched up to August 2021 for trials that examined the effect of almond intake on glycemic control parameters including fasting blood sugar (FBS), insulin, HOMA‐IR, and HbA1C. Treatment effects were expressed as mean difference (MD) and the standard deviation (SD) of outcomes. To estimate the overall effect of almond intake, we used the random‐effects model. In total, 24 studies with 31 arms were included in our analysis. The meta‐analysis revealed that almond intake did not significantly change the concentrations of FBS, HbA1c, insulin levels, and HOMA‐IR. In conclusion, there is currently no convincing evidence that almonds have a clear beneficial effect on glycemic control. Future studies are needed before any confirmed conclusion could be drowned.
Reactivity of short radicals at the initial stages of radical polymerization of allyl chloride: Chain growth versus addition to fullerene
Authors: Diniakhmetova Diana R. , Yumagulova Rosa Kh. , Kolesov Sergey V.
Published: November 2021

A quantum‐chemical study of the C60 interaction with various radicals generated from monomers in radical polymerization is significant in the fundamental aspects. However, the interactions between fullerene and radicals formed from allyl monomers has been poorly studied. Using the modern density functional theory methods, we performed quantum‐chemical simulation on the C60 interaction with the radicals arising upon the initial stages of the allyl chloride polymerization. We have found that the addition of growth radicals (with 1–4 monomer units) to C60 are more favorable than the chain growth reactions. Herewith, the radicals with 2–4 monomer units are most reactive in the addition reaction. Our quantum‐chemical findings explain the features of the initial stages of the allyl chloride radical polymerization in the presence of C60, namely, the increasing inhibition degree of the radical copolymerization of allyl chloride with methyl methacrylate and increasing induction period of copolymerization with styrene.
Long‐term surface water mapping in the Pearl River Delta based on multiple satellite images
Authors: Hu Mengmeng , Xia Beicheng , Wang Yafei , Jiao Mengyu , Wu Maoquan
Published: November 2021

Research on surface water (SW) dynamics is important for understanding climate change and the impacts of human activities on water resources. This article assesses the extent and direction of SW changes in the Pearl River Delta (PRD). Landsat images were used to determine the area of SW based on the modified normalized difference water index (MNDWI); the center of gravity was used to map the shifting distribution of SW dynamics; and landscape indices and potential causes of the observed SW changes were explored. Although the PRD has experienced high‐intensity economic development for 30 years, the total SW areas in 1988, 1998, 2008, and 2018 were 2,608, 3,154, 3,521, and 3,613 km2, respectively. The center of gravity of SW was in Shunde, Foshan (FS), which exhibited a trend of westward expansion. Over time, the landscape pattern of SW in the PRD became increasingly fragmented, and its shape tended to be complex. The growth of fish ponds was the most obvious change, as illustrated by the increase in aquatic product production. These and other findings highlight the importance of patterns, structures, and policies in SW dynamic analyses. Wetland and agricultural policies will likely cause the maintenance or continued expansion of SW areas.
A branching process approach to level‐k phylogenetic networks
Authors: Stufler Benedikt
Published: November 2021

The mathematical analysis of random phylogenetic networks via analytic and algorithmic methods has received increasing attention in the past years. In the present work we introduce branching process methods to their study. This approach appears to be new in this context. Our main results focus on random level‐k networks with n labeled leaves. Although the number of reticulation vertices in such networks is typically linear in n, we prove that their asymptotic global and local shape is tree‐like in a well‐defined sense. We show that the depth process of vertices in a large network converges towards a Brownian excursion after rescaling by . We also establish Benjamini–Schramm convergence of large random level‐k networks towards a novel random infinite network.
Stable Bismuth‐Doped Lead Halide Perovskite Core‐Shell Nanocrystals by Surface Segregation Effect
Authors: Zhu Jingrun , Zhou Lihui , Zhu Yihua , Huang Jianfei , Hou Lu , Shen Jianhua , Dai Sheng , Li Chunzhong
Published: November 2021

Lead halide perovskite nanocrystals (NCs) exhibit excellent optoelectronic performance, however, the broad application is limited by their poor stability. Herein, a strategy for stable core‐shell structured bismuth‐doped lead halide perovskite NCs is reported. The stable core‐shell perovskite NCs are prepared based on heterovalent substitutions and surface segregation effect. Core‐shell features are revealed through advanced characterization and structure analyses. Meanwhile, the transfer of carriers between the core and the shell is observed by ultrafast transient absorption spectroscopy. The core‐shell structured perovskite NCs exhibit outstanding structure stability and retain 97% of the original photocatalytic efficiency after cycle experiments under moisture ambient and light irradiation. Such a core‐shell structure constructs gradient energy levels. These findings are expected to facilitate the development of stable lead halide perovskite devices.
Lipid‐Activatable Fluorescent Probe for Intraoperative Imaging of Atherosclerotic Plaque Using In Situ Patch
Authors: Zheng Jinrong , Zhao Shanshan , Mao Yijie , Du Zhichao , Li Gang , Sang Mangmang
Published: November 2021

The surgical removal of lesions is among the most common and effective treatments for atherosclerosis. It is often the only curative treatment option, and the ability to visualize the full extent of atherosclerotic plaque during the operation has major implications for the therapeutic outcome. Fluorescence imaging is a promising approach for the inspection of atherosclerotic plaques during surgery. However, there is no systematic strategy for intraoperative fluorescent imaging in atherosclerosis. In this study, the in situ attachment of a lipid‐activatable fluorescent probe (CN‐N2)‐soaked patch to the outer arterial surface is reported for rapid and precise localization of the atherosclerotic plaque in ApoE‐deficient mouse during surgery. Stable imaging of the plaque is conducted within 5 min via rapid recognition of abnormally accumulated lipid droplets (LDs) in foam cells. Furthermore, the plaque/normal ratio (P/N) is significantly enhanced to facilitate surgical delineation of carotid atherosclerotic plaques. Visible fluorescence bioimaging using lipid‐activatable probes can accurately delineate plaque sizes down to diameters of <0.5 mm, and the images can be swiftly captured within the stable plaque imaging time window. These findings on intraoperative fluorescent imaging of plaques via the in situ attachment of the CN‐N2 patch hold promise for effective clinical applications.
Purcell Enhancement of a Cavity‐Coupled Emitter in Hexagonal Boron Nitride
Authors: Fröch Johannes E. , Li Chi , Chen Yongliang , Toth Milos , Kianinia Mehran , Kim Sejeong , Aharonovich Igor
Published: November 2021

Integration of solid‐state quantum emitters into nanophotonic circuits is a critical step towards fully on‐chip quantum photonic‐based technologies. Among potential materials platforms, quantum emitters in hexagonal boron nitride (hBN) have emerged as a viable candidate over the last years. While the fundamental physical properties have been intensively studied, only a few works have focused on the emitter integration into photonic resonators. Yet, for a potential quantum photonic material platform, the integration with nanophotonic cavities is an important cornerstone, as it enables the deliberate tuning of the spontaneous emission and the improved readout of distinct transitions for a quantum emitter. In this work, the resonant tuning of a monolithic cavity integrated hBN quantum emitter is demonstrated through gas condensation at cryogenic temperature. In resonance, an emission enhancement and lifetime reduction are observed, with an estimate for the Purcell factor of ≈15.
Nitrogen‐Enriched Conjugated Polymer Enabled Metal‐Free Carbon Nanozymes with Efficient Oxidase‐Like Activity
Authors: Zhu Dangqiang , Zhang Mengli , Pu Li , Gai Panpan , Li Feng
Published: November 2021

Metal‐free carbon nanozymes could be promising with the unique features of intrinsic catalytic ability, structure diversity, and strong tolerance to acidic/alkaline media. However, to date, the study of metal‐free carbon nanozymes fell far behind metal‐based nanomaterials, in which, the majority reported much more peroxidase‐like activity than other enzyme‐mimicking behavior (e.g., oxidase). Thus, the exploit of high‐performance carbon nanozymes is of importance but challenging. In this work, the nitrogen‐rich conjugated polymer (Aza‐CPs) with rigid network structure is utilized as precursor to yield N‐doped carbon material QAU‐Z1 in high yield via a direct pyrolysis method. Surprisingly, QAU‐Z1 stood out in oxidase‐like behavior, which significantly outperformed the control materials GNC‐900 and QAU‐Z2 with nucleobase or conjugated small molecule as precursor, respectively. More importantly, it is a crucial revelation that the catalytic performance is closely related to the change of zeta potential for carbon nanozyme during the substrate 3,3′,5,5′‐tetramethylbenzidine oxidation process, as well as its catalytical capacity to O2, which could be insightful to understand the inherent mechanism. This work not only presents the potential of conjugated polymers in constructing highly efficient carbon nanozyme, but also reveals the vital role of interaction mode between the nanozyme and substrate in the catalytic performance.
Au Polyhedron Array with Tunable Crystal Facets by PVP‐Assisted Thermodynamic Control and Its Sharp Shape As Well As High‐Energy Exposed Planes Co‐Boosted SERS Activity
Authors: Li Xuejiao , Zhang Tao , Chen Zhiming , Yu Jie , Cao An , Liu Dilong , Cai Weiping , Li Yue
Published: November 2021

A route is developed for directly growing 2D Au polyhedron arrays with controllable exposed facets of polyhedron by utilizing the substrate‐supported 2D Au quasi‐spherical nanoparticle arrays as the Au seed arrays, which cannot be realized by traditional lithography. In the reaction system, polyvinyl pyrrolidone (PVP) plays a vital role in guiding the reduced Au atoms and stabilizing the substrate‐supported Au seeds. More importantly, by thermodynamic control, PVP as a capping agent can further direct the formation of {111} facets. The key to guarantee the integrity and periodicity of array is a proper reduction of Au ions and low growth rate of crystal. Benefiting from the higher electric field intensity near the sharp vertexes and edges of Au polyhedra and the exposed {110} facets with high energy, the Au polyhedron array with {110} facets encasing polyhedron exhibits good, stable surface enhanced Raman scattering activity toward 4‐aminothiophenol among the involved arrays. The proposed fabrication approach tremendously enriches the structural diversity of Au nanoarrays on substrates and greatly overcomes the shortcoming of traditional lithography.
Oxygen Reduction Activity of B←N‐Containing Organic Molecule Affected by Asymmetric Regulation
Authors: Wang Meilong , Wang Bingbing , Song Weichen , Wang Xuchao , Peng Xudong , Long Xiaojing , Xia Yanzhi
Published: November 2021

Organic molecular catalysts have received great attention as they have the merits of well‐controlled molecular structures for the development of catalytic chemistry. Herein, the electronic distribution of active sites is regulated by asymmetrically introducing S‐heterocycle on one side of the molecular core. As a result, the asymmetric as‐PYT and as‐BNT show higher oxygen reduction performance than their symmetric counterparts without (s‐PY, s‐PY2T) or with two S‐heterocycle units (s‐BN, s‐BN2T). Density functional theory calculations reveal that the carbon atoms (site–12) at symmetric s‐BN and s‐BN2T are the catalytic active sites, while for asymmetric as‐BNT, it has changed to amino‐N atom (site‐14). Due to the non‐uniform charge distribution and increased dipole moment of as‐BNT caused by asymmetric molecular configuration, the kinetics of catalytic reaction has changed significantly. The catalytically active sites of specific N atoms are further verified experimentally and theoretically by using sterically hindered phenyl groups. This work provides a simple but efficient method to design metal‐free oxygen reduction electrocatalysts.
A Controllable Dual Interface Engineering Concept for Rational Design of Efficient Bifunctional Electrocatalyst for Zinc–Air Batteries
Authors: Lu Qian , Zou Xiaohong , Bu Yunfei , Liao Kaiming , Zhou Wei , Shao Zongping
Published: November 2021

Searching for bifunctional noble‐free electrocatalysts with high activity and stability are urgently demanded for the commercial application of zinc–air batteries (ZABs). Herein, the authors propose a controllable dual interface engineering concept to design a noble‐metal‐free bifunctional catalyst with two well‐designed interfaces (Ni3FeN|MnO and MnO|CNTs) via a simple etching and wet chemical route. The heterointerface between MnO and Ni3FeN facilitates the charge transfer rate during surface reaction, and heterointerface between MnO and carbon nanotubes (CNTs) support provides effective electron transfer path, while the CNTs matrix builds free diffusion channels for gas and electrolyte. Benefiting from the advantages of dual interfaces, Ni3FeN/MnO‐CNTs show superior oxygen reduction reaction and oxygen evolution reaction catalytic activity with an ultralow polarization gap (∆E) of 0.73 V, as well as preferable durability and rapid reaction kinetics. As proof of concept, the practical ZAB with Ni3FeN/MnO‐CNT exhibits high power density of 197 mW cm−2 and rate performance up to 40 mA cm−2, as well as superior cycling stability over 600 cycles, outperforming the benchmark mixture of Pt/C and RuO2. This work proposes a controllable dual interface engineering concept toward regulating the charge, electron, and gas transfer to achieve efficient bifunctional catalysts for ZABs.
In‐Situ Synergistic 2D/2D MXene/BCN Heterostructure for Superlative Energy Density Supercapacitor with Super‐Long Life
Authors: Nasrin Kabeer , Sudharshan Vasudevan , Subramani Kaipannan , Karnan Manickavasakam , Sathish Marappan
Published: November 2021

The 2D/2D layered materials are gaining much‐needed attention owing to the unprecedented results in supercapacitors by their robust structural and electrochemical compatibility. Here, a facile scalable synthesis of 2D/2D MXene/boron carbon nitride (BCN) heterostructure through no residue direct pyrolysis is reported. The process allows the in‐situ growth of BCN nanosheets unravelling the surfaces of MXene synergistically that provide an interconnected conductive network with wide potential window, augmented proportion of Ti sites at elevated temperature removing terminal groups enabling high pseudocapacitive activity and impressive stability. As a result, the as‐assembled MXene/BCN electrode records a high specific capacitance of 1173 F g−1 (1876 C g−1) at 2 A g−1 and an energy density of 45 Wh kg−1. Further, the fabricated solid‐state device exhibits an ultra‐high cyclability of 100% capacitive retention after 100 000 cycles. This will be an epitome for future 2D/2D heterostructures with commendable electrochemical properties as an expedient solution for energy storage applications.
Combinatorial Investigation of the Ni–Ta System via Correlated High‐Speed Nanoindentation and EDX Mapping
Authors: Wheeler Jeffrey M. , Gan Bin , Spolenak Ralph
Published: November 2021

Correlated high‐speed nanoindentation and energy‐dispersive spectroscopy are applied in a combinatorial investigation of the Ni–Ta system. All seven phases in the system are clearly resolved in the resulting maps, and the mechanical properties and composition ranges for each phase are determined. Good agreement with ab initio calculations is generally observed with some exceptions, most notably NiTa2. This is achieved using a simple correlation method utilizing directly overlaid data matrices to allow compositional labeling of mechanical data. This allows easy data segmentation without requiring complicated statistical deconvolution methods. Without this correlative method, phase deconvolution of the Ni–Ta system would be challenging due to several phases possessing adjacent compositions and mechanical properties. This demonstrates the potential of this new correlative approach for future investigations, particularly those involving complex microstructures and/or compositional variation.
Ultrahigh Resolution Pixelated Top‐Emitting Quantum‐Dot Light‐Emitting Diodes Enabled by Color‐Converting Cavities
Authors: Chen Lianna , Qin Zhiyuan , Chen Shuming
Published: November 2021

Realizing pixelated quantum‐dot light‐emitting diodes for high‐resolution displays remains a challenging task because of the difficulty of fine patterning the quantum‐dots. In this study, instead of patterning the quantum‐dots, the color‐converting cavities for realizing high‐resolution pixelated emission are developed. By defining the thicknesses of the transparent electrodes (phase tuning layers) through a photolithographic process, the resultant cavities can selectively convert the unpatterned quantum‐dot white emission as saturated red, green, and blue emission with a brightness of 22170, 51930, and 3064 cd m−2 at 5.5 V, respectively. The developed method enables the realization of ultrahigh density red, green, and blue emission for a display with a resolution of ≈1700 pixel‐per‐inch and a color gamut of 111% National Television System Committee; together with the advantages of quantum‐dot patterning‐free, color‐filter‐free and high brightness, the demonstrated architecture could find potential applications in various displays ranging from cell phone to emerging virtual reality and augmented reality displays.
NAS Parallel Benchmarks with CUDA and beyond
Authors: Araujo Gabriell , Griebler Dalvan , Rockenbach Dinei A. , Danelutto Marco , Fernandes Luiz G.
Published: November 2021

NAS Parallel Benchmarks (NPB) is a standard benchmark suite used in the evaluation of parallel hardware and software. Several research efforts from academia have made these benchmarks available with different parallel programming models beyond the original versions with OpenMP and MPI. This work joins these research efforts by providing a new CUDA implementation for NPB. Our contribution covers different aspects beyond the implementation. First, we define design principles based on the best programming practices for GPUs and apply them to each benchmark using CUDA. Second, we provide ease of use parametrization support for configuring the number of threads per block in our version. Third, we conduct a broad study on the impact of the number of threads per block in the benchmarks. Fourth, we propose and evaluate five strategies for helping to find a better number of threads per block configuration. The results have revealed relevant performance improvement solely by changing the number of threads per block, showing performance improvements from 8% up to 717% among the benchmarks. Fifth, we conduct a comparative analysis with the literature, evaluating performance, memory consumption, code refactoring required, and parallelism implementations. The performance results have shown up to 267% improvements over the best benchmarks versions available. We also observe the best and worst design choices, concerning code size and the performance trade‐off. Lastly, we highlight the challenges of implementing parallel CFD applications for GPUs and how the computations impact the GPU's behavior.