bluuebunny/crossref_metadata_2025 huggingface dataset:
Flow accelerated corrosion and erosion−corrosion behavior of marine carbon steel in natural seawater
Authors: Xu Yunze , Zhang Qiliang , Zhou Qipiao , Gao Shan , Wang Bin , Wang Xiaona , Huang Yi
Published: November 2021

In this work, flow accelerated corrosion (FAC) and erosion−corrosion of marine carbon steel in natural seawater were electrochemically studied using a submerged impingement jet system. Results show that the formation of a relatively compact rust layer in flowing natural seawater would lead to the FAC pattern change from ‘flow marks’ to pits. The increase of the flow velocity was found to have a negligible influence on the FAC rate at velocities of 5−8 m s−1. The synergy of mechanical erosion and electrochemical corrosion is the main contributor to the total steel loss under erosion−corrosion. The increase of the sand impact energy could induce the pitting damage and accelerate the steel degradation. The accumulation of the rust inside the pits could facilitate the longitudinal growth of the pits, however, the accumulated rusts retard the erosion of the pit bottom. The erosion and corrosion could work together to cause the steel peeling at the pit boundary. The steel degradation would gradually change from corrosion-dominated to erosion-dominated along with the impact energy increasing.
Quasi-one-dimensional superconductivity in the pressurized charge-density-wave conductor HfTe3
Authors: Liu Z. Y. , Li J. , Zhang J. F. , Li J. , Yang P. T. , Zhang S. , Chen G. F. , Uwatoko Y. , Yang H. X. , Sui Y. , Liu K. , Cheng J.-G.
Published: November 2021

HfTe3 single crystal undergoes a charge-density-wave (CDW) transition at TCDW = 93 K without the appearance of superconductivity (SC) down to 50 mK at ambient pressure. Here, we determined its CDW vector q = 0.91(1) a* + 0.27(1) c* via low-temperature transmission electron microscope and then performed comprehensive high-pressure transport measurements along three major crystallographic axes. Our results indicate that the superconducting pairing starts to occur within the quasi-one-dimensional (Q1D) -Te2-Te3- chain at 4–5 K but the phase coherence between the superconducting chains cannot be realized along either the b- or c-axis down to at least 1.4 K, giving rise to an extremely anisotropic SC rarely seen in real materials. We have discussed the prominent Q1D SC in pressurized HfTe3 in terms of the anisotropic Fermi surfaces arising from the unidirectional Te-5px electronic states and the local pairs formed along the -Te2-Te3- chains based on the first-principles electronic structure calculations.
In situ formation of ZnOx species for efficient propane dehydrogenation
Authors: Zhao Dan , Tian Xinxin , Doronkin Dmitry E. , Han Shanlei , Kondratenko Vita A. , Grunwaldt Jan-Dierk , Perechodjuk Anna , Vuong Thanh Huyen , Rabeah Jabor , Eckelt Reinhard , Rodemerck Uwe , Linke David , Jiang Guiyuan , Jiao Haijun , Kondratenko Evgenii V.
Published: November 2021

Propane dehydrogenation (PDH) to propene is an important alternative to oil-based cracking processes, to produce this industrially important platform chemical1,2. The commercial PDH technologies utilizing Cr-containing (refs. 3,4) or Pt-containing (refs. 5–8) catalysts suffer from the toxicity of Cr(vi) compounds or the need to use ecologically harmful chlorine for catalyst regeneration9. Here, we introduce a method for preparation of environmentally compatible supported catalysts based on commercial ZnO. This metal oxide and a support (zeolite or common metal oxide) are used as a physical mixture or in the form of two layers with ZnO as the upstream layer. Supported ZnOx species are in situ formed through a reaction of support OH groups with Zn atoms generated from ZnO upon reductive treatment above 550 °C. Using different complementary characterization methods, we identify the decisive role of defective OH groups for the formation of active ZnOx species. For benchmarking purposes, the developed ZnO–silicalite-1 and an analogue of commercial K–CrOx/Al2O3 were tested in the same setup under industrially relevant conditions at close propane conversion over about 400 h on propane stream. The developed catalyst reveals about three times higher propene productivity at similar propene selectivity.
Comparative analysis of the diagnostic performance of five commercial COVID-19 qRT PCR kits used in India
Authors: Singh J. , Yadav A. K. , Pakhare A. , Kulkarni P. , Lokhande L. , Soni P. , Dadheech M. , Gupta P. , Masarkar N. , Maurya A. K. , Nema S. , Biswas D. , Singh S.
Published: November 2021

To meet the unprecedented requirement of diagnostic testing for SARS-CoV-2, a large number of diagnostic kits were authorized by concerned authorities for diagnostic use within a short period of time during the initial phases of the ongoing pandemic. We undertook this study to evaluate the inter-test agreement and other key operational features of 5 such commercial kits that have been extensively used in India for routine diagnostic testing for COVID-19. The five commercial kits were evaluated, using a panel of positive and negative respiratory samples, considering the kit provided by National Institute of Virology, Indian Council of Medical Research (2019-nCoV Kit) as the reference. The positive panel comprised of individuals who fulfilled the 3 criteria of being clinically symptomatic, having history of contact with diagnosed cases and testing positive in the reference kit. The negative panel included both healthy and disease controls, the latter being drawn from individuals diagnosed with other respiratory viral infections. The same protocol of sample collection, same RNA extraction kit and same RT-PCR instrument were used for all the kits. Clinical samples were collected from a panel of 92 cases and 60 control patients, who fulfilled our inclusion criteria. The control group included equal number of healthy individuals and patients infected with other respiratory viruses (n = 30, in each group). We observed varying sensitivity and specificity among the evaluated kits, with LabGun COVID-19 RT-PCR kit showing the highest sensitivity and specificity (94% and 100% respectively), followed by TaqPath COVID-19 Combo and Allplex 2019-nCoV assays. The extent of inter-test agreement was not associated with viral loads of the samples. Poor correlation was observed between Ct values of the same genes amplified using different kits. Our findings reveal the presence of wide heterogeneity and sub-optimal inter-test agreement in the diagnostic performance of the evaluated kits and hint at the need of adopting stringent standards for fulfilling the quality assurance requirements of the COVID-19 diagnostic process.
The structure and formation of giant Marimo (Aegagropila linnaei) in Lake Akan, Japan
Authors: Nakayama Keisuke , Komai Katsuaki , Ogata Keisuke , Yamada Toshiro , Sato Yukinobu , Sano Fumiya , Horii Shintarou , Somiya Yuichiro , Kumamoto Etsuko , Oyama Yoichi
Published: November 2021

Aegagropila linnaeiis a freshwater green alga, which at one time was distributed widely in the northern hemisphere. The aggregate often forms beautiful spherical shapes known as “lake balls” or “Marimo”. The population of Marimo has been rapidly decreasing worldwide, and today the large Marimo, with a diameter of more than 12 cm, exit only in Lake Akan in Japan. However, how Marimo grow and maintain their unique spherical shape in natural habitats remains unsolved. Here we show that Marimo are “polished” into spheres by the rotation induced by wind waves. Such a process enhances the water exchange between the interior and exterior of the Marimo, thereby recycling nutrients for growth. Our results provide an intriguing model of a physical environment interacting with biological processes in a self-sustaining ecosystem. We also demonstrate that Marimo have a spherical annual ring structure, and their growth rate is associated with ice cover. The balance between the ecology of Marimo and the water environment in Lake Akan is highly vulnerable and at risk of irreversible degradation. We must endeavor to rescue Marimo from the fate of a "canary in the coal mine" of global climate change.
ASKA technology-based pull-down method reveals a suppressive effect of ASK1 on the inflammatory NOD-RIPK2 pathway in brown adipocytes﻿
Authors: Takayanagi Saki , Watanabe Kengo , Maruyama Takeshi , Ogawa Motoyuki , Morishita Kazuhiro , Soga Mayumi , Hatta Tomohisa , Natsume Tohru , Hirano Tomoya , Kagechika Hiroyuki , Hattori Kazuki , Naguro Isao , Ichijo Hidenori
Published: November 2021

Recent studies have shown that adipose tissue is an immunological organ. While inflammation in energy-storing white adipose tissues has been the focus of intense research, the regulatory mechanisms of inflammation in heat-producing brown adipose tissues remain largely unknown. We previously identified apoptosis signal-regulating kinase 1 (ASK1) as a critical regulator of brown adipocyte maturation; the PKA-ASK1-p38 axis facilitates uncoupling protein 1 (UCP1) induction cell-autonomously. Here, we show that ASK1 suppresses an innate immune pathway and contributes to maintenance of brown adipocytes. We report a novel chemical pull-down method for endogenous kinases using analog sensitive kinase allele (ASKA) technology and identify an ASK1 interactor in brown adipocytes, receptor-interacting serine/threonine-protein kinase 2 (RIPK2). ASK1 disrupts the RIPK2 signaling complex and inhibits the NOD-RIPK2 pathway to downregulate the production of inflammatory cytokines. As a potential biological significance, an in vitro model for intercellular regulation suggests that ASK1 facilitates the expression of UCP1 through the suppression of inflammatory cytokine production. In parallel to our previous report on the PKA-ASK1-p38 axis, our work raises the possibility of an auxiliary role of ASK1 in brown adipocyte maintenance through neutralizing the thermogenesis-suppressive effect of the NOD-RIPK2 pathway.
A randomized cross-over trial investigating differences in 24-h personal air and skin temperatures using wearable sensors between two climatologically contrasting settings
Authors: Constantinou Andria , Oikonomou Stavros , Konstantinou Corina , Makris Konstantinos C.
Published: November 2021

The influence of elevated air temperatures recorded in various urban microenvironments in adversely impacting biologically relevant disease end points has not yet been extensively tackled. This study is a post hoc analysis of the TEMP pilot trial, a randomized 2 × 2 cross-over trial that examined changes in metabolic and stress hormonal profiles of healthy adults in two settings (urban vs. rural) with distinctly different climatological characteristics during the Mediterranean summer. This analysis aimed to study the association between the 24-h personal air or skin temperature sensor measurements and the diary-based location type (indoors vs. outdoors) in urban (seaside) vs. rural (higher in altitude) microenvironments. Out of 41 eligible participants, a total of 37 participants were included in this post-hoc TEMP trial analysis. Wearable sensors recorded personal air temperature, skin temperature, and activity (as a surrogate marker of physical activity) in each setting, while a time-stamped personal diary recorded the types of indoor or outdoor activities. Temperature peaks during the 24-h sampling period were detected using a peak finding algorithm. Mixed effect logistic regression models were fitted for the odds of participant location (being indoors vs. outdoors) as a function of setting (urban vs. rural) and sensor-based personal temperature data (either raw temperature values or number of temperature peaks). During the study period (July–end of September), median [interquartile range, IQR] personal air temperature in the rural (higher altitude) settings was 1.5 °C lower than that in the urban settings (27.1 °C [25.4, 29.2] vs. 28.6 °C [27.1, 30.5], p < 0.001), being consistent with the Mediterranean climate. Median [IQR] personal air temperature in indoor (micro)environments was lower than those in outdoors (28.0 °C [26.4, 30.3] vs 28.5 °C [26.8, 30.7], p < 0.001). However, median [IQR] skin temperature was higher in indoor (micro)environments vs. outdoors (34.8 °C [34.0, 35.6] and 33.9 °C [32.9, 34.8], p < 0.001) and the number of both personal air and skin temperature peaks was higher indoors compared to outdoors (median [IQR] 3.0 [2.0,4.0] vs 1.0 [1.0,1.3], p < 0.007, for the skin sensors). A significant association between the number of temperature peaks and indoor location types was observed with either the personal air sensor (OR 3.1; 95% CI 1.2–8.2; p = 0.02) or the skin sensor (OR 3.7; 95% CI 1.4–9.9; p = 0.01), suggesting higher number of indoor air temperature fluctuations. Amidst the global climate crisis, more population health studies or personalized medicine approaches that utilize continuous tracking of individual-level air/skin temperatures in both indoor/outdoor locations would be warranted, if we were to better characterize the disease phenotype in response to climate change manifestations.
U.S. national, regional, and state-specific socioeconomic factors correlate with child and adolescent ADHD diagnoses pre-COVID-19 pandemic
Authors: Bozinovic Kesten , McLamb Flannery , O’Connell Katherine , Olander Natalie , Feng Zuying , Haagensen Sora , Bozinovic Goran
Published: November 2021

Attention-deficit/hyperactivity disorder (ADHD), the most diagnosed emerging neurodevelopmental disorder in children, is a growing health crisis in the United States. Due to the potential increase in ADHD severity during and post the COVID-19 pandemic, we analyzed recent national and two state-specific ADHD data distribution among U.S. children and adolescents by investigating a broad range of socioeconomic status (SES) factors. Child and adolescent ADHD diagnosis and treatment data were parent-reported via National Survey of Children’s Health (NSCH). The nationwide childhood prevalence of ADHD is 8.7%, and 62.1% of diagnosed children are taking medication. Louisiana (15.7%) has the highest percentage of children diagnosed with ADHD and California (5.6%) has the lowest, followed by Nevada (5.9%). Multiple correspondence analysis (MCA, n = 51,939) examining 30 factors highlights four areas of interest at the national and state level: race/ethnicity, financial status, family structure, and neighborhood characteristics. Positive correlations between ADHD diagnosis and unsafe school, unsafe neighborhood, and economic hardship are evident nationally and statewide, while the association between a lack of ADHD diagnosis and higher urban neighborhood amenities are evident nationally, but not in two opposing outlier states—Louisiana or Nevada. National and state-specific hierarchical analyses demonstrate significant correlations between the various SES factors and ADHD outcomes. Since the national analysis does not account for the demographic heterogeneity within regions or individual states, the U.S. should rely on comprehensive, county-specific, near real-time data reporting to effectively model and mitigate the ADHD epidemic and similar national health crises.
Effects of short-term bisoprolol on perioperative myocardial injury in patients undergoing non-cardiac surgery: a randomized control study
Authors: Wongcharoen Wanwarang , Chotayaporn Thanyalak , Chutikhongchalermroj Kavint , Tantraworasin Apichat , Saeteng Somcharoen , Arworn Supapong , Rerkasem Kittipan , Phrommintikul Arintaya
Published: November 2021

The protective role of preoperative beta-blocker in patients undergoing non-cardiac surgery is unknown. We aimed to evaluate the effects of beta-blocker on perioperative myocardial injury in patients undergoing non-cardiac surgery. We consecutively enrolled 112 patients undergoing non-cardiac surgery. They were randomly allocated to receive bisoprolol or placebo given at least 2 days preoperatively and continued until 30 days after surgery. The primary outcome was incidence of perioperative myocardial injury defined by a rise of high-sensitive troponin-T (hs-TnT) more than 99th percentile of upper reference limit or a rise of hs-TnT more than 20% if baseline level is abnormal. Baseline characteristics were comparable between bisoprolol and placebo in randomized cohort Mean age was 62.5 ± 11.8 years and 76 (67.8%) of 112 patients were male. Among 112 patients, 49 (43.8%) underwent vascular surgery and 63 (56.2%) underwent thoracic surgery. The median duration of assigned treatment prior to surgery was 4 days (2–6 days). We did not demonstrate the significant difference in the incidence of perioperative myocardial injury [52.6% (30 of 57 patients) vs. 49.1% (27 of 55 patients), P = 0.706]. In addition, the incidence of intraoperative hypotension was higher in bisoprolol group than placebo group in patients undergoing non-cardiac surgery [70.2% (40 of 57 patients) vs. 47.3% (26 of 55 patients), P = 0.017]. We demonstrated that there was no statistically significant difference in perioperative myocardial injury observed between patients receiving bisoprolol and placebo who had undergone non-cardiac surgery.
Experimental tissue mimicking human head phantom for estimation of stroke using IC-CF-DMAS algorithm in microwave based imaging system
Authors: Islam Mohammad Shahidul , Islam Mohammad Tariqul , Almutairi Ali F.
Published: November 2021

This paper presents the preparation and measurement of tissue-mimicking head phantom and its validation with the iteratively corrected coherence factor delay-multiply-and-sum (IC-CF-DMAS) algorithm for brain stroke detection. The phantom elements are fabricated by using different chemical mixtures that imitate the electrical properties of real head tissues (CSF, dura, gray matter, white matter, and blood/stroke) over the frequency band of 1–4 GHz. The electrical properties are measured using the open-ended dielectric coaxial probe connected to a vector network analyzer. Individual phantom elements are placed step by step in a three-dimensional skull. The IC-CF-DMAS image reconstruction algorithm is later applied to the phantom to evaluate the effectiveness of detecting stroke. The phantom elements are preserved and measured multiple times in a week to validate the overall performance over time. The electrical properties of the developed phantom emulate the similar properties of real head tissue. Moreover, the system can also effectively detect the stroke from the developed phantom. The experimental results demonstrate that the developed tissue-mimicking head phantom is time-stable, and it shows a good agreement with the theoretical results in detecting and reconstructing the stroke images that could be used in investigating as a supplement to the real head tissue.
Bio-acoustic tracking and localization using heterogeneous, scalable microphone arrays
Authors: Verreycken Erik , Simon Ralph , Quirk-Royal Brandt , Daems Walter , Barber Jesse , Steckel Jan
Published: November 2021

Microphone arrays are an essential tool in the field of bioacoustics as they provide a non-intrusive way to study animal vocalizations and monitor their movement and behavior. Microphone arrays can be used for passive localization and tracking of sound sources while analyzing beamforming or spatial filtering of the emitted sound. Studying free roaming animals usually requires setting up equipment over large areas and attaching a tracking device to the animal which may alter their behavior. However, monitoring vocalizing animals through arrays of microphones, spatially distributed over their habitat has the advantage that unrestricted/unmanipulated animals can be observed. Important insights have been achieved through the use of microphone arrays, such as the convergent acoustic field of view in echolocating bats or context-dependent functions of avian duets. Here we show the development and application of large flexible microphone arrays that can be used to localize and track any vocalizing animal and study their bio-acoustic behavior. In a first experiment with hunting pallid bats the acoustic data acquired from a dense array with 64 microphones revealed details of the bats’ echolocation beam in previously unseen resolution. We also demonstrate the flexibility of the proposed microphone array system in a second experiment, where we used a different array architecture allowing to simultaneously localize several species of vocalizing songbirds in a radius of 75 m. Our technology makes it possible to do longer measurement campaigns over larger areas studying changing habitats and providing new insights for habitat conservation. The flexible nature of the technology also makes it possible to create dense microphone arrays that can enhance our understanding in various fields of bioacoustics and can help to tackle the analytics of complex behaviors of vocalizing animals.
Imaging mass spectrometry of fingermarks on brass bullet casings using sample rotation
Authors: Lee Charles J. , Scurr David J. , Jiang Long , Kenton Andrew , Beebe Shaun R. T. , Sharp James S.
Published: November 2021

A sample rotation stage and image stitching algorithm were developed to obtain ToF-SIMS images of the entire surface of a bullet casing. This enabled detection of fingermarks on casings that showed no evidence of marks using conventional techniques.
Inhibition of chloroplast translation as a new target for herbicides
Authors: Sukhoverkov Kirill V. , Breese Karen J. , Debowski Aleksandra W. , Murcha Monika W. , Stubbs Keith A. , Mylne Joshua S.
Published: November 2021

The antibiotic linezolid is an effective herbicide pre- and post-emergence. Making a series of analogues, we partly separated its antibacterial and herbicidal activities, making chloroplast translation a potential new herbicide mode of action.
Cationic π-extended heteroaromatics via a catalytic C–H activation annulative alkyne-insertion sequence
Authors: Karak Pirudhan , Rana Samim Sohel , Choudhury Joyanta
Published: November 2021

Herein, the recent progress of an annulative alkyne-insertion π-extension (AAIPEX) strategy to construct opto-electronically significant cationic polycyclic heteroaromatic compounds (cPHACs) is showcased.
Unraveling the superior anchoring of lithium polyselenides to the confinement bilayer C2N: an efficient host material for lithium–selenium batteries
Authors: Tang Shuwei , Liu Chenchen , Sun Wen , Zhang Jingyi , Bai Shulin , Zhang Xu , Yang Shaobin
Published: November 2021

The confinement bilayer C2N alleviates the shuttling of high-order polyselenides through a synergistic effect of physical confinement and strong Li–N bonds, which also facilitates the reaction kinetics for high-performance Li–Se batteries.
Reply to the ‘Comment on “Theoretical investigations on hydrogen peroxide decomposition in aquo”’ by W. H. Koppenol, Phys. Chem. Chem. Phys., 2021, 23, DOI: 10.1039/D1CP03545B
Authors: Tsuneda Takao , Taketsugu Tetsuya
Published: November 2021

The H2O2 decomposition reaction mechanism based on the production of a de facto Fe+ ion hydration complex is strongly supported by a simple test based on the Gibbs energies considering the O–O bond dissociation of H2O2.
A four-band and polarization-independent BDS-based tunable absorber with high refractive index sensitivity
Authors: Wu Xianglong , Zheng Ying , Luo Yao , Zhang Jianguo , Yi Zao , Wu Xianwen , Cheng Shubo , Yang Wenxing , Yu Yang , Wu Pinghui
Published: November 2021

We proposed a four-band terahertz tunable narrow-band perfect absorber based on bulk Dirac semi-metallic (BDS) metamaterials with microstructure. The resonance frequency of the absorber can be adjusted by adjusting the Fermi level of BDS.
Mixing behavior of p-terphenyl-3,5,3′,5′-tetracarboxylic acid with trimesic acid at the solid–liquid interface
Authors: Li Wei , Chen Jianbin , Zhang Chengdong , Li Yudie , Wan Lijia , Chen Xiaoling
Published: November 2021

The molecular self-assembly of carboxylic acid molecules on a solid surface plays an important role in understanding the nanoscale-precision construction of functional patterns.
A photo-curable gel electrolyte ink for 3D-printable quasi-solid-state lithium-ion batteries
Authors: Gambe Yoshiyuki , Kobayashi Hiroaki , Iwase Kazuyuki , Stauss Sven , Honma Itaru
Published: November 2021

We demonstrate gel electrolytes composed of ionic liquids, silica nanoparticles, and UV-resins, that can be 3D-printed and cured by UV-irradiation. The electrolyte maintains its high Li-ion conductivity, enabling quasi-solid-state Li-ion batteries.
Fast Na diffusion and anharmonic phonon dynamics in superionic Na3PS4
Authors: Gupta Mayanak K. , Ding Jingxuan , Osti Naresh C. , Abernathy Douglas L. , Arnold William , Wang Hui , Hood Zachary , Delaire Olivier
Published: November 2021

Strongly anharmonic low-energy phonons enable the fast diffusion of Na ions in the solid-state electrolyte compound Na3PS4.
Highly selective electroreduction of N2 and CO2 to urea over artificial frustrated Lewis pairs
Authors: Yuan Menglei , Chen Junwu , Xu Yong , Liu Rongji , Zhao Tongkun , Zhang Jingxian , Ren Zhongyu , Liu Zhanjun , Streb Carsten , He Hongyan , Yang Chao , Zhang Suojiang , Zhang Guangjin
Published: November 2021

Precisely fabricated frustrated Lewis pairs in the Ni3(BO3)2 nanocrystal achieve integration of the active sites and effective electrocatalytic C–N bond coupling to synthesize urea.
A novel angiotensin-converting enzyme inhibitory peptide from rabbit meat protein hydrolysate: identification, molecular mechanism, and antihypertensive effect in vivo
Authors: Chen Junbo , Yu Xiaodong , Huang Wangxiang , Wang Chen , He Qiyi
Published: November 2021

A novel ACE inhibitory peptide (WGAP) was purified from rabbit meat hydrolysates. WGAP acts as non-competitive inhibition kinetics and shows significant in vivo antihypertensive effects in rats.
Direct synthesis of N-aryl/alkyl 3-carbonylpyrroles from the Morita–Baylis–Hillman acetate of 2,2-dimethoxyacetaldehyde and a primary amine
Authors: Guo Luxia , Li Jiaqi , Vaccaro Luigi , Li Minghao , Gu Yanlong
Published: November 2021

A kalinite catalyzed direct synthesis of N-substituted 3-carbonylpyrroles from the Morita–Baylis–Hillman acetate of 2,2-dimethoxyacetaldehyde and a primary amine in ethanol was developed.
Rapid prototyping of cell culture microdevices using parylene-coated 3D prints
Authors: O'Grady Brian J. , Geuy Michael D. , Kim Hyosung , Balotin Kylie M. , Allchin Everett R. , Florian David C. , Bute Neelansh N. , Scott Taylor E. , Lowen Gregory B. , Fricker Colin M. , Fitzgerald Matthew L. , Guelcher Scott A. , Wikswo John P. , Bellan Leon M. , Lippmann Ethan S.
Published: November 2021

Parylene deposition on 3D prints creates biocompatible microdevices and facilitates fabrication of master molds.
Synthesis, crystal structure, solid-state optical property and C–H activation of sp3 carbon of highly-stable 1-(2′,6′-dimesitylphenyl)-2,3,4,5-tetraphenylborole
Authors: Himeno Ryoji , Ito Shunichiro , Tanaka Kazuo , Chujo Yoshiki
Published: November 2021

We synthesized a borole having near-infrared absorption and found transformation to the unexpected fused molecule through C–H activation.
Accessing nanoscopic polarization reversal processes in an organic ferroelectric thin film
Authors: Mohapatra Sambit , Beaurepaire Eric , Weber Wolfgang , Bowen Martin , Boukari Samy , Da Costa Victor
Published: November 2021

Nanoscopic switching current spectroscopy and polarization hysteresis loop, showing an enduring room temperature polarization, without leakage current, upon polarization reversal in vacuum sublimed thin films of croconic acid on cobalt surface.
Alloy electrode engineering in memristors for emulating the biological synapse
Authors: Wang Jingjuan , Cao Gang , Sun Kaixuan , Lan Jinling , Pei Yifei , Chen Jingsheng , Yan Xiaobing
Published: November 2021

The effects of different alloy electrode ratios on the performance of the device were systematically investigatedviaelectrode composition engineering, and the brain association experiment of aversion treatment was successfully realized.
Molecular self-assembly under nanoconfinement: indigo carmine scroll structures entrapped within polymeric capsules
Authors: Maor Inbal , Koifman Na'ama , Kesselman Ellina , Matsanov Pnina , Shumilin Ilan , Harries Daniel , Weitz Iris Sonia
Published: November 2021

Indigo carmine dye molecules self-assemble into scrolls under the confinement of polymeric nanocapsules.
Vancomycin conjugated iron oxide nanoparticles for magnetic targeting and efficient capture of Gram-positive and Gram-negative bacteria
Authors: Rashid Mehnaz , Rabbi Md. Ahasanur , Ara Tabassum , Hossain Md. Motahar , Islam Md. Shahidul , Elaissari Abdelhamid , Ahmad Hasan , Rahman Md. Mahbubor
Published: November 2021

(a) The separation of bacteria by vancomycin conjugated Fe3O4/DOPA/Van nanoparticles and (b) H-bonding interactions between the vancomycin molecule and the d-alanyl-d-alanine dipeptide of the bacterial surface.
Computational methods directed towards drug repurposing for COVID-19: advantages and limitations
Authors: Sharma Prem Prakash , Bansal Meenakshi , Sethi Aaftaab , Poonam  , Pena Lindomar , Goel Vijay Kumar , Grishina Maria , Chaturvedi Shubhra , Kumar Dhruv , Rathi Brijesh
Published: November 2021

Different kind of methods utilized in expediting drug repurposing.
MOF-Zn-NHC as an efficient N-heterocyclic carbene catalyst for aerobic oxidation of aldehydes to their corresponding carboxylic acids via a cooperative geminal anomeric based oxidation
Authors: Babaee Saeed , Zarei Mahmoud , Zolfigol Mohammad Ali
Published: November 2021

As an efficient heterogenous N-heterocyclic carbene (NHC) catalyst, MOF-Zn-NHC was used in the aerobic oxidation of aryl aldehydes to their corresponding carbocyclic acids via an anomeric based oxidation.
Theoretical insight into hydroxyl production via H2O2 decomposition over the Fe3O4(311) surface
Authors: Lin Pin-Jun , Yeh Chen-Hao , Jiang Jyh-Chiang
Published: November 2021

Fenton's reagent provides a method to produce active hydroxyl radicals (˙OH) for chemical oxidation by mixing iron oxide and hydrogen peroxide, which divides into homogeneous and heterogeneous Fenton's reagent.
Chemoselective synthesis of multifunctional ferrocene-containing derivatives by the cross Rauhut–Currier reaction
Authors: Stevanović Dragana , Bugarinović Jovana , Pešić Marko , Todosijević Anka , Bogdanović Goran A. , Damljanović Ivan
Published: November 2021

A simple method has been developed for the chemoselective synthesis of ferrocene-containing Rauhut–Currier adducts from 1-ferrocenyl-2-nitroethene and vinyl ketones catalyzed by triphenylphosphine.
Redox-active zinc thiolates for low-cost aqueous rechargeable Zn-ion batteries
Authors: Tuttle Madison R. , Walter Christopher , Brackman Emma , Moore Curtis E. , Espe Matthew , Rasik Chris , Adams Paul , Zhang Shiyu
Published: November 2021

This study demonstrates the viability of the thiolate/disulfide redox couple in AZIB applications, and provides an in-depth study on the electrochemical mechanism of Zn-thiolates electrode materials.
Luminol anchors improve the electrochemical-tyrosine-click labelling of proteins
Authors: Depienne Sébastien , Alvarez-Dorta Dimitri , Croyal Mikael , Temgoua Ranil C. T. , Charlier Cathy , Deniaud David , Mével Mathieu , Boujtita Mohammed , Gouin Sébastien G.
Published: November 2021

We assessed the relative efficiencies of tyrosine anchors in the electrochemical conjugation of peptides and proteins. Luminol derivatives showed faster reaction kinetics, complete tyrosine-chemoselectivity, and possible double modification.
Chiral, sequence-definable foldamer-derived macrocycles
Authors: Warnock Toyah M. C. , Rajkumar Sundaram , Fitzpatrick Matthew P. , Serpell Christopher J. , Dingwall Paul , Knipe Peter C.
Published: November 2021

Dipole-controlled pre-organization enables the cyclization of sequence-defined foldamers into macrocycles. The structure and properties of trimeric and tetrameric macrocycles are explored, and their ability to bind cationic guests is demonstrated.
Active site engineering of single-atom carbonaceous electrocatalysts for the oxygen reduction reaction
Authors: Chen Guangbo , Zhong Haixia , Feng Xinliang
Published: November 2021

This Perspective summarizes and highlights the recent progress and milestones relating to the active site engineering of single atom carbonous electrocatalysts for enhancing the electrocatalytic oxygen reduction reaction activity.
Structural change induced by electrochemical sodium extraction from layered O′3-NaMnO2
Authors: Kubota Kei , Miyazaki Masahiro , Kim Eun Jeong , Yoshida Hiroaki , Barpanda Prabeer , Komaba Shinichi
Published: November 2021

Synergizing ex situ synchrotron and operando XRD analysis, the structural change of O′3-NaMnO2 is found to proceed via 6 distinct two-phase reactions involving 7 different O′3 phases during charging up to the optimum cut-off voltage of 3.476 V.
A MnOx enhanced atomically dispersed iron–nitrogen–carbon catalyst for the oxygen reduction reaction
Authors: Ding Shichao , Lyu Zhaoyuan , Sarnello Erik , Xu Mingjie , Fang Lingzhe , Tian Hangyu , Karcher Sam Ellery , Li Tao , Pan Xiaoqing , McCloy John , Ding Guodong , Zhang Qiang , Shi Qiurong , Du Dan , Li Jin-Cheng , Zhang Xiao , Lin Yuehe
Published: November 2021

A MnOx-assisted strategy is proposed to improve the oxygen reduction activity and stability of Fe–N–C single-atom catalysts (SACs) by regulating the electron structure and reducing the side effects of the Fenton reaction.
Design and construction of IR780- and EGCG-based and mitochondrial targeting nanoparticles and their application in tumor chemo-phototherapy
Authors: Bao Jiahe , Zhao Yinan , Xu Jing , Guo Yuanqiang
Published: November 2021

A new multifunctional amphiphilic nanosystem based on IR780 and EGCG was designed, which showed excellent anti-tumor activity by chemo-phototherapy.
Coacervate microdroplet protocell-mediated gene transfection for nitric oxide production and induction of cell apoptosis
Authors: Zhang Yanwen , Yao Yu , Liu Songyang , Chen Yufeng , Zhou Shaohong , Wang Kemin , Yang Xiaohai , Liu Jianbo
Published: November 2021

The cellular internalization of pNOS-containing coacervate carriers resulted in high NOS expression and NO overproduction, which suggests the incorporation of genes in coacervates as a viable and novel strategy for developing cargo biocarriers.
A unique self-reporting photosensitizer enabling simultaneous photodynamic therapy and real-time monitoring of phototheranostic process in a dynamic dual-color mode
Authors: Wang Dong-Hui , Chen Li-Jian , Zhao Xu , Yan Xiu-Ping
Published: November 2021

A unique self-reporting photosensitizer enables simultaneous PDT and real-time monitoring phototheranostic process in a dynamic dual-color mode, showing its great potential as a multifunctional drug for cancer theranostics.
Rough set model based on variable universe
Authors: Kong Qingzhao , Chang Xueer
Published: November 2021

Rough set theory has a very good effect in information processing and knowledge discovery. In an information table, the current scholars regard all objects as a universe, and then establish various rough set models. However, in the analysis of many data problems, it is more reasonable to select parts of objects which are useful to us or can meet the actual needs as a universe. Therefore, in order to make up for the deficiency of traditional models, a new model is introduced from the perspective of variable universe. Then, some interesting properties of this model, such as approximation sets, reduct of attributes and maximum part of universe, are discussed. Through the study of this paper, it can be seen that the model developed in our paper is not only more accurate but also more effective in describing uncertain knowledge.
Experimental studies of intermediate pyrolysis of woody and agricultural biomass in a fixed bed reactor
Authors: Bieniek Artur , Jerzak Wojciech , Magdziarz Aneta
Published: November 2021

Biomass pyrolysis is an advanced process which leads to obtaining products as chars, primary tars and gases. Depending on pyrolysis conditions and reactor construction, the pyrolysis could be divided into three categories: slow, intermediate and fast. This work concerns the experimental analysis of an intermediate pyrolysis of biomass residues in a fixed bed reactor. As raw materials, pine bark and wheat straw were selected. Experiments were carried out at three temperatures: 400, 500 and 600 °C under constant volume flow rate of inert gas equal to 100 ml/min. Biomass samples were kept for 150 seconds in the hot zone. The main goal was to compare yields, elemental composition, and calorific values of received products under studied process conditions. The ultimate analysis of chars and organic fractions of oils was performed. Obtained results from ultimate analysis allowed to determine higher heating values by a theoretical correlation. The products of pyrolysis obtained at 600 °C characterized by the most energetic parameters. The higher heating value for organic fraction of tars was 31.62 MJ/kg while for char was 29.47 MJ/kg.
Numerical and experimental analysis of a tube-and-fin cross-flow heat exchanger with a controlled non-uniform inflow of gas
Authors: Bury Tomasz , Hanuszkiewicz-Drapała Małgorzata
Published: November 2021

The paper presents results of numerical and experimental analyses of a fin-and-tube air-water heat exchanger. The analysed device is a one-row heat exchanger with finned elliptical tubes. The aim of the analyses is to investigate the impact of a controlled non-uniform inflow of air on the heat exchanger performance. The heat exchanger was modelled numerically using the ANSYS Fluent program. The developed model was applied to simulate the heat exchanger operation in the conditions of the uniform inflow of air. Cases of an uncontrolled non-uniform inflow of gas were investigated experimentally, using a purpose-designed test station. On the experimental test station the effect of a controlled non-uniform air inflow was also achieved by placing appropriately shaped inserts in the air inlet duct, directing the air partially to the region of the water inlet header. By controlling the gas inflow, it was possible to significantly enhance the heat exchanger performance. The results of the multivariate numerical analyses conducted for the adopted parameters of the mediums (air and water volumetric flow rates and water temperature) show that the heat exchanger performance can be improved by up to almost 5% compared to a variant with a natural non-uniform air inflow taking place in the exchanger under consideration.
Transient numerical analysis of charging a heat accumulator in a combined heat and power plant
Authors: Dzierwa Piotr , Taler Jan , Peret Patryk , Taler Dawid , Trojan Marcin
Published: November 2021

This paper presents a technical description and characteristics of heat accumulation system operation in one of the Polish combined heat and power (CHP) plants. The total thermal capacity of the nonpressure hot water accumulator is 75 MWh. An important issue in the case of hot water tanks is thermal stratification caused by the difference in density between higher-temperature water, located in the top of the hot water storage tank and colder water in its bottom. The article presents the results of numerical analysis based on axial-symmetric model of hot water tank using Ansys Fluent software. Simulations with the Computational Fluid Dynamics (CFD) method were carried out for the process of charging the heat accumulator lasting 10 hours. The results were compared with the measurement data from the CHP plant.
A mathematical model of the double-pipe system with TBCs application
Authors: Granda Mariusz , Trojan Marcin
Published: November 2021

Following Rankine’s cycle efficiency, steam with ever-higher parameters is used to improve the efficiency of advanced ultra-supercritical power plants. The high steam parameters require the use of expensive high-alloy steels. Therefore, design concepts with reduced investment costs are more and more popular. In the power industry, the use of thermal barrier coatings to protect components exposed to high temperatures is becoming ever more common. The innovative concept is a double-pipe system with a thermal barrier that provides insulation for the primary pipe, in which ultra-supercritical steam flows. On the outside, the pipe is cooled by lower performance steam. The following paper presents a two-dimensional mathematical model of the proposed solution. A set of heat transfer equations allows the determination of the temperature field in the steady and transient-state operation of such a system. The numerical model is compared with the CFD one. The temperature gradient in the inner pipe wall with and without coating was determined. In addition, the response of the wall temperature to the step-change of the steam temperature was investigated. The paper shows that the use of TBCs allows reducing high-alloy steels and improving the handling properties of thick-walled components.
Method for the reduction of leakage in labyrinth seals by adapting the seal geometry to match the flow conditions
Authors: Joachimiak Damian
Published: November 2021

In this paper a method for reducing leakage in labyrinth seals is presented. This method is based on CFD calculations and consists in the analysis of the phenomenon of gas kinetic energy carry-over in chambers of the seal between gaps. It belongs to the group of geometrical inverse problems and is designed for seals of given outside dimensions. For straight through labyrinth seals it enables determining the number of teeth and their optimal arrangement. This method was developed based on numerical and experimental tests. Examples of numerical calculations presented in this paper prove that this method is effective for straight through seals. We obtained the reduction of leakage ranging from 8.7 to 9.4% relative to the initial geometry with no change in the outside dimensions of the seal.
A comprehensive model of NOx and SO2 emissions from advanced coal combustion in a complex geometry CLC equipment
Authors: Krzywanski Jaroslaw , Czakiert Tomasz , Zylka Anna , Idziak Kamil , Sztekler Karol , Nowak Wojciech
Published: November 2021

The paper describes experiences in the modeling of complex geometry CLC equipment. The facility consists of two reactors: the air reactor and the fuel reactor. The fuzzy logic (FL) methods are used in the study for the prediction of NOx and SO2 from the solid fuels combustion in CLC equipment. Maximum errors between measured and predicted results are lower than 10 %.
Influence of flow conditions on the distribution of thermal stresses in the waterwall tubes connected by fins
Authors: Majdak Marek
Published: November 2021

In this study are presented results of numerical analysis of the thermal conditions of smooth waterwall tubes connected by fins and heated with equal heat flux. Inside tubes flows the water at supercritical parameters. The thermodynamic parameters at the inlet to each tube are similar but the mass flow of the fluid differs in each tube. Numerical model used for analysis allows to determine the temperature distribution, in online mode, in every control element of the analysed tubes and in the finite elements of the working fluid depending on the current thermodynamic parameters of the fluid and tubes. After calculation of the temperature distribution field, it can be used to determine the thermal stresses distribution in tubes and fins and determine the parts of elements, where the maximum values of the thermal stresses occur. The presented analysis was carried out for comparison of the thermal stresses distribution in small fragment of the combustion chamber wall in case of changing the fluid mass flows in neighbouring waterwall tubes.
Dislocation-related conductivity in Au(In)/Cd1–xZnxTe(x = 0, 0.1) Schottky contacts
Authors: Tkachuk Andriy , Tetyorkin Volodymyr , Sukach Andriy
Published: November 2021

Dislocation-related conductivity is studied in Schottky contacts Au(In)/Cd1-xZnxTe (x = 0, 0.1) prepared on the surface of single crystals modified by multiple irradiation with a ruby laser and mechanical polishing. The contacts were examined by measuring the DC current as a function of the applied bias and temperature as well as the photoelectric response. It is shown that both methods of surface modification result in p-to-n conversion of the conductivity type of the surface layer. The charge transfer in contacts is explained by the formation of dislocation networks buried under the surface. A model of two potential barriers is proposed for the interpretation of the photovoltaic response in contacts. Their existence is associated with compressive strains in the modified surface layer caused by dislocations, which leads to an increase in the band gap and the formation of a heterostructure.
On thermal inactivation of pathogens in aerosolized droplets through electromagnetic heating
Authors: Tilley B. S. , Hoff B. W. , Luginsland J. W. , Parker J. , Wharmby A. , Thomas R.
Published: November 2021

A simple model describing the most significant impact of electromagnetic heating on pathogen-containing aerosols is presented. While the physics of ohmic heating are well understood, the connection between the unsteady temperature increase with net pathogen inactivation in an aerosolized electrolyte solution over a range of frequencies is not clear. The model is composed of two parts: a thermal model of electromagnetic heating of the droplets and a survival model describing the active pathogen population as a function of time. The droplets of saline solution, whose electrical conductivity depends on salt concentration and carrier frequency, are assumed to be small enough so that ambient air flows are sufficient to counter gravity, and the droplets are assumed to be equally spaced. As the droplets move with the ambient air, energy transport is limited to conduction, and within an adiabatic system, the mean spatial mode dominates the thermal transients of the air-droplet system. The kill rate of the pathogen depends on temperature, and the result of our thermal model informs the pathogen population through the Arrhenius kill rate. The model shows strong qualitative agreement with microwave inactivation of MS2 bacteriophages in aerosolized droplets. Inactivation is improved with larger electric field amplitudes, even for small duty cycles. We show that for a range of viruses with known activation energy, the thermal inactivation mechanism is more reliable for viruses with larger activation energy.
Numerical analysis of the effect of vortex generator on inboard region of wind turbine blade
Authors: Im Heejeon , Kim Seongkeon , Kim Bumsuk
Published: November 2021

The blade design of a horizontal axis wind turbine (HAWT) prioritizes structural stability over aerodynamic performance, which results in power loss caused by stalling in the inboard regions. In this study, a vortex generator (VG) was employed for stall control. Because the generated vortex intensity varies with the VG geometry and size, design values based on the aerodynamic characteristics of airfoils in a wind turbine blade were considered. The VG design values for the HAWT were determined based on the computational fluid dynamics (CFD) analysis of the airfoil in the blade region with the maximum chord length. VG applicability was examined for all airfoils applied to the blade inboard region. Based on the lift and drag data obtained through the CFD analysis, the performance improvement of the wind turbine was analyzed through the blade element momentum theory. This analysis also incorporated the angle of attack of the airfoil, which differed for each local cross section in a wind turbine. The VG application increased the wind turbine power for each wind speed interval by an average of 2.5% and the annual energy production by up to 2.7%. The application of the proposed VG design to the inboard region can control the radial flow generated near the hub, improving the aerodynamic performance and decreasing the power loss.