bluuebunny/crossref_metadata_2025 huggingface dataset:
Comparative life cycle and economic assessments of various value-added chemicals' production via electrochemical CO2 reduction
Authors: Yue Pengtao , Fu Qian , Li Jun , Zhu Xun , Liao Qiang
Published: March 2022

Herein, life cycle and economic assessments are conducted to evaluate the energy impacts, environmental impacts, and economic benefits of various value-added chemicals' (C1- and C2-) production via electrochemical CO2 reduction based on flow cells.
Synthesis of indoles and carbazoles from a lignin model compound α-hydroxyacetophenone
Authors: Chen Zhiyan , Huang Wenbo , Yi Liqi , Dong Xiaohan , Sheng Keyan , Li Minghao , Bai Rongxian , Sidorenko A. Yu. , Huang Jiang , Gu Yanlong
Published: March 2022

We describe a strategy for the synthesis of indoles or carbazoles in a green system using the oxidized lignin model compound α-hydroxyacetophenone as the starting material.
Multicoated composites of nano silicon and graphene nanoplatelets as anodes in Li-ion batteries
Authors: Zhao Pin-Yi , Gonzalez Antonio Ruiz , Li Bing , Liu Yuhan , Palgrave Robert , Choy Kwang-Leong
Published: March 2022

Unique multicoated composites are fabricated through aerosol-assisted chemical deposition (AACD) and applied as anodes in Li-ion batteries.
A Ni(ii) metal–organic framework with helical channels for the capture of iodine via guest exchange induced amorphization
Authors: Huang Jie-Fen , Hu Hao-Chen , Deng Shu-Qi , Cai Song-Liang , Fan Jun , Zhang Wei-Guang , Zheng Sheng-Run
Published: March 2022

A Ni(ii) MOF based on a imidazole–tetrazole heterotopic tripodal ligand was constructed. It exhibits abilities for the stable capture of iodine molecules present in cyclohexane, water, and vapor, via amorphization induced by guest exchange.
A porphyrin-based metallacage for enhanced photodynamic therapy
Authors: Jiao Jingjing , He Jing , Li Mengmeng , Yang Jingxia , Yang Hong , Wang Xiaoqing , Yang Shiping
Published: March 2022

A porphyrin-based metallacage combined with HAase (PM@HAase-mPEG) was designed for enhanced photodynamic therapy.
Chemical design and synthesis of macromolecular profluorescent nitroxide systems as self-reporting probes
Authors: Mutlu Hatice
Published: March 2022

The objective of this mini-review article is to highlight the importance of the chemical design towards the synthesis of polymeric profluorescent nitroxides applicable as self-reporting probes.
Recent advances in the catalytic asymmetric construction of atropisomers by central-to-axial chirality transfer
Authors: Min Xiao-Long , Zhang Xiu-Lian , Shen Rui , Zhang Qiang , He Ying
Published: March 2022

We highlighted the recent advances in the field of central-to-axial chirality transfer for the synthesis of axially chiral molecules.
Tannic acid: a crosslinker leading to versatile functional polymeric networks: a review
Authors: Chen Chen , Yang Hao , Yang Xiao , Ma Qinghai
Published: March 2022

With the thriving of mussel-inspired chemistry and the demand for low-cost analogues to polydopamine in adhesive design, tannic acid has become a research focus because of its wide availability, health benefits and special chemical properties.
Facile preparation of fluorescent water-soluble non-conjugated polymer dots and fabricating an acetylcholinesterase biosensor
Authors: Li Cai-Hong , Wang Wei-Feng , Stanislas Nsanzamahoro , Yang Jun-Li
Published: March 2022

Illustration of the MnO2–NCPDs sensor system for the detection of AChE and the screening of their inhibitors.
Synthesis and fabrication of gelatin-based elastomeric hydrogels through cosolvent-induced polymer restructuring
Authors: Panwar Amit , Sk Md Moniruzzaman , Lee Bae Hoon , Tan Lay Poh
Published: March 2022

Hydrogels have a wide range of applications in tissue engineering, drug delivery, device fabrication for biological studies and stretchable electronics.
Catalytic behaviour of the Cu(i)/L/TEMPO system for aerobic oxidation of alcohols – a kinetic and predictive model
Authors: Al-Hunaiti Afnan , Abu-Radaha Batool , Wraith Darren , Repo Timo
Published: March 2022

Here, we disclose a new copper(i)-Schiff base complex series for selective oxidation of primary alcohols to aldehydes under benign conditions. Both benzylic and aliphatic alcohols were converted to aldehydes selectively with 99% yield.
Process simplification and structure design of parallelized microslit isolator for physical property-based capture of tumor cells
Authors: Shimmyo Natsumi , Furuhata Makoto , Yamada Masumi , Utoh Rie , Seki Minoru
Published: March 2022

A facile, scalable, and highly efficient approach to physically capturing CTCs from blood samples has been developed using a microfluidic isolator with parallelized microslit channels.
Improved discrimination of phenylalanine enantiomers by surface enhanced Raman scattering assay: molecular insight into chiral interaction
Authors: He Yanxiu , Zhou Qinghai , Wang Ning , Yang Haifeng , Liu Xinling
Published: March 2022

Chiral interaction-based SERS discrimination of phenylalanine (Phe) enantiomers, with the Raman scattering enhancement degree of d-Phe being 50-fold greater than that of l-Phe.
Cyclo[18]carbon including zero-point motion: ground state, first singlet and triplet excitations, and hole transfer
Authors: Lambropoulos Konstantinos , Alvertis Antonios M. , Morphis Andreas , Simserides Constantinos
Published: March 2022

We study the effect of zero-point vibrations on the HOMO–LUMO gap, first singlet and triplet excitation energies, and hole transfer properties of cumulenic and polyynic cyclo[18]carbon.
Elucidation of catalytic NOx reduction mechanism in an electric field at low temperatures
Authors: Shigemoto Ayaka , Higo Takuma , Narita Yuki , Yamazoe Seiji , Uenishi Toru , Sekine Yasushi
Published: March 2022

We found that Pd-supported catalysts exhibit high TWC activity when a DC electric field is applied, even at temperatures lower than 473 K, and the reaction mechanism has been investigated.
Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation
Authors: Wang Yunzhu , Lee Seungyeon , Zhou Jiahua , Fu Jiayi , Foucher Alexandre , Stach Eric , Ma Lu , Marinkovic Nebojsa , Ehrlich Steven , Zheng Weiqing , Vlachos Dionisios G.
Published: March 2022

We develop higher loadings of isolated noble metal atoms and clusters on a metal oxide via redistribution.
Tracking heterogeneous structural motifs and the redox behaviour of copper–zinc nanocatalysts for the electrocatalytic CO2 reduction using operando time resolved spectroscopy and machine learning
Authors: Rüscher Martina , Herzog Antonia , Timoshenko Janis , Jeon Hyo Sang , Frandsen Wiebke , Kühl Stefanie , Roldan Cuenya Beatriz
Published: March 2022

Elucidating the role of Zn in bimetallic CuZn nanocatalysts for the electrocatalytic CO2 reduction reaction (CO2RR), where the greenhouse gas CO2 is converted into valuable industrial chemicals using energy from renewable sources.
Synthesis of SrF2:Yb:Er ceramic precursor powder by co-precipitation from aqueous solution with different fluorinating media: NaF, KF and NH4F
Authors: Ermakova Yu. A. , Pominova D. V. , Voronov V. V. , Yapryntsev A. D. , Ivanov V. K. , Tabachkova N. Yu. , Fedorov P. P. , Kuznetsov S. V.
Published: March 2022

The major challenge in optical ceramic technology is the quality of the starting precursor powder for pressing, which is a key element in the optical ceramic industry.
Clinically used antifungal azoles as ligands for gold(iii) complexes: the influence of the Au(iii) ion on the antimicrobial activity of the complex
Authors: Stevanović Nevena Lj. , Kljun Jakob , Aleksic Ivana , Bogojevic Sanja Skaro , Milivojevic Dusan , Veselinovic Aleksandar , Turel Iztok , Djuran Miloš I. , Nikodinovic-Runic Jasmina , Glišić Biljana Đ.
Published: March 2022

The gold(iii) ion increases antifungal effects of selected azoles and induces antivirulence effects offering a lower risk for resistance development.
Autonomous electrochemical biosensing of glial fibrillary acidic protein for point-of-care detection of central nervous system injuries
Authors: Salahandish Razieh , Hassani Mohsen , Zare Azam , Haghayegh Fatemeh , Sanati-Nezhad Amir
Published: March 2022

Development of a novel fluid-handling assay with targeted sample delivery, independent redox preparation, and enhanced washing for fully automating single-step electrochemical immunosensing.
In situ synthesis of a functional ZIF-8 nanocomposite for synergistic photodynamic–chemotherapy and pH and NIR-stimulated drug release
Authors: Wen Xin , Liu Ning , Ren Jia , Jiao Xiaorui , Lv Junying , Akhtar Mahmood Hassan , Qi Hong , Zhu Jianwei , Yu Cong , Li Yunhui
Published: March 2022

UCNP/TiO2/Cur@ZIF-8 can be used as a NIR and pH-responsive photodynamic-chemo candidate for tumor therapy.
Recent progress in asymmetric synergistic catalysis – the judicious combination of selected chiral aminocatalysts with achiral metal catalysts
Authors: Nielsen Christian D.-T. , Linfoot Joshua D. , Williams Alexander F. , Spivey Alan C.
Published: March 2022

A critical survey of recent synergistic applications of a chiral organocatalyst with an achiral metal to perform stereoselective transformations of synthetic utility.
Synthesis and molecular characterization of well-defined polyanion miktoarm star copolymers
Authors: Pantazidis Christos , Andreou Stelios , Nikolakakou Georgia , Glynos Emmanouil , Sakellariou Georgios
Published: March 2022

Novel, well-defined miktoarm star copolymers of poly(ethylene oxide) and polyanion arms (PSTFSILi) were synthesized. The macromolecular architecture significantly affects the physical properties of the miktoarm star copolymers.
Diastereoselective synthesis of 1,1,3,3-tetrasubstituted cyclobutanes enabled by cycloaddition of bicyclo[1.1.0]butanes
Authors: Wang Meng , Huang Yingchao , Li Chunyu , Lu Ping
Published: March 2022

A diastereoselective cycloaddition of bicyclo[1.1.0]butanes (BCBs) with triazolinedione or nitrosoarenes was developed to access multi-substituted cyclobutanes.
Selective preconcentration separation of Hg(ii) and Cd(ii) from water, fish muscles, and cucumber samples using recycled aluminum adsorbents
Authors: Abdallah A. B. , Abdelrahman Ehab A. , Youins Adel M. , Ibrahim Wesam A. , Khalifa Magdi E.
Published: March 2022

Modified aluminum scrap waste was used in the selective extraction of Hg(ii), and Cd(ii) ions.
Dispersing carbomers, mixing technology matters!
Authors: Houlleberghs Maarten , Verheyden Loes , Voorspoels Filip , Chandran C. Vinod , Duerinckx Karel , Radhakrishnan Sambhu , Martens Johan A. , Breynaert Eric
Published: March 2022

Magnetohydrodynamic mixing yields carbomer dispersions with higher viscosity and higher storage modulus as compared to high shear mixing. 1H NMR reveals molecular level differences in water distribution, polymer degradation and charge stabilization.
Methyl nitrate energetic compounds based on bicyclic scaffolds of furazan–isofurazan (isoxazole): syntheses, crystal structures and detonation performances
Authors: Xue Qi , Bi Fuqiang , Luo Yifen , Zhang Jiarong , Yang Kaidi , Wang Bozhou , Xue Ganglin
Published: March 2022

Three kinds of methyl nitrate energetic compounds and their ammonium ion salts were synthesized. Intensive research of the crystal structures, thermal decomposition processes and energetic properties of these ammonium ions salts are presented.
PNA microprobe for label-free detection of expanded trinucleotide repeats
Authors: Asefifeyzabadi Narges , Durocher Grace , Tshilenge Kizito-Tshitoko , Alam Tanimul , Ellerby Lisa M. , Shamsi Mohtashim H.
Published: March 2022

PNA-microprobe biosensing platform for label-free impedance-based detection of neurodegenerative repeat expansions.
Structurally modified T-metal complexes and organic dyes as photosensitizers and earth-abundant T-metal catalysts for photo-driven hydrogen evolution in artificial photosynthetic systems
Authors: Gupta Rahat , Sahni Priya , Sharma Simran , Roy Anindya , Pal Amlan K.
Published: March 2022

Production of green energy is important considering the depletion of fossil fuels and increase in greenhouse gases. Light harvesting T-metal complexes with earth abundant T-metal photocatalysts show promising ways of producing green energy.
Melting of confined DNA: static and dynamic properties
Authors: Mohanta Dibyajyoti
Published: March 2022

We study dsDNA (double strand DNA) melting in detail within varying strip-like confinement in a two-dimensional lattice model from the framework of equilibrium and quasi-equilibrium statistical mechanics.
Enzyme-instructed self-assembly (EISA) assists the self-assembly and hydrogelation of hydrophobic peptides
Authors: Li Xinxin , Wang Youzhi , Zhang Yiming , Yang Zhimou , Gao Jie , Shi Yang
Published: March 2022

We designed the phosphorylated derivatives of two hydrophobic peptides with biological activity. The phosphorylated peptides have excellent solubility and can be dephosphorylated with the assistance of EISA to form supramolecular hydrogels.
Cyclic topology enhances the killing activity of polycations against planktonic and biofilm bacteria
Authors: Wu Bin , You Wei , Wang Hai-Li , Zhang Ze , Nie Xuan , Wang Fei , You Ye-Zi
Published: March 2022

We showed the enhanced killing activity of cyclic polycation against planktonic bacteria due to higher local charge density and enhanced bactericidal effect in biofilm owing to smaller hydrodynamic volume than linear analogues.
Case study: Perspectives on the use of LEGO® bricks in the biochemistry classroom
Authors: Austin Shane , Millar Crystal-Ann , Christmas Sherena
Published: March 2022

The use of LEGO® bricks in the higher education classroom has increased in the last two decades. This is no different in the STEM classroom and several disciplines, including physics, chemistry, and biology, have all made use of LEGO® bricks in some way to create models for active learning activities. Currently, the discipline to make the greatest use of LEGO® bricks is chemistry; only limited examples exist in biochemistry and the molecular life sciences. Here, we present the use of a LEGO® brick modelling activity in the introductory biochemistry classroom during the teaching of metabolism. We present student comments on the activity and the models that were generated by the students. Additionally, we focus on other instructor and project student-designed models for the teaching of ATP synthesis, gene regulation and restriction digestion. Interestingly, both the gene regulation and restriction digest activities were generated with the help of undergraduate students or recent graduates, by applying a backward design approach. This case study seeks to encourage more molecular life science educators to adopt the use of LEGO® bricks in their classrooms to engage in more active learning.
Bayesian‐MLE signal detection for multi‐antenna ambient backscatter communication
Authors: Jing Feng , Zhang Hailin , Gao Mei , Xue Bin
Published: March 2022

Multi‐antenna signal detection is one of the most critical and challenging issues for ambient backscatter communication (AmBC) systems. This paper proposes an efficient multi‐antenna AmBC signal detection method, called Bayesian‐MLE (maximum likelihood estimation). It shows good performance on high transmission rate, detection accuracy and low energy consumption. Particularly, a practical multi‐antenna AmBC system model is developed to offer transmit‐receive diversity, and then an efficient multi‐antenna AmBC signal detection method is presented using Bayesian optimization and MLE theory. Furthermore, to maximize the detection performance, an optimal detection threshold selection scheme is developed. Particularly, a non‐central chi‐square distribution conditional probability density function (PDF) is considered instead of the conventional Gaussian PDF. Extensive qualitative and quantitative experiments are performed, showing that the proposed Bayesian‐MLE detector achieves the state‐of‐the‐art signal detection performance.
New fully automatic approach for tissue identification in histopathological examinations using transfer learning
Authors: Xu Yongzhao , dos Santos Matheus A. , F. Souza Luís Fabrício , Marques Adriell G. , Zhang Lijuan , da Costa Nascimento José Jerovane , de Albuquerque Victor Hugo C. , Rebouças Filho Pedro P.
Published: March 2022

The use of computational techniques in the processing of histopathological images allows the study of the structural organization of tissues and their changes through diseases. This study aims to develop a tool for classifying histopathological images from breast lesions in the benign and malignant classes through magnification scales by an innovative way of using transfer learning techniques combined with machine learning methods and deep learning. The BreakHis dataset was used in the experiments, consisting of histopathological images of breast cancer with different tumor enlargement scales classified as Malignant or Benign. In this study, various combinations of Extractor‐Classifiers were performed, thus seeking to compare the best model. Among the results achieved, the best Extractor‐Classifier set formed was CNN DenseNet201, acting as an extractor, with the SVM RBF classifier, obtaining accuracy of 95.39% and precision of 95.43% for the 200X magnification factor. Different models were generated, compared to each other, and validated based on methods in the literature to validate the experiments, thus showing the effectiveness of the proposed model. The proposed method obtained satisfactory results, reaching results in the state‐of‐the‐art for the multi‐classification of subclasses from the different scale factors found in the BreakHis dataset and obtaining better results in the classification time.
Forming Planets Around Stars With Non-Solar Elemental Composition
Authors: Jorge D. M. , Kamp I. E. E. , Waters L. B. F. M. , Woitke P. , Spaargaren R. J.
Published: March 2022

Context. Stars in the solar neighbourhood have refractory element ratios slightly different from that of the Sun. It is unclear how much the condensation of solids and thus the composition of planets forming around these stars is affected.

Aims. We aim to understand the impact of changing the ratios of the refractory elements Mg, Si, and Fe within the range observed in solar-type stars within 150 pc of the Sun on the composition of planets forming around them.

Methods. We use the GGchem code to simulate the condensation of solids in protoplanetary disks with a minimum mass solar nebula around main sequence G-type stars in the solar neighbourhood. We extract the stellar elemental composition from the Hypatia Database.

Results. We find that a lower Mg/Si ratio shifts the condensation sequence from forsterite (Mg2SiO4) and SiO to enstatite (MgSiO3) and quartz (SiO2); a lower Fe/S ratio leads to the formation of FeS and FeS2 and few or no Fe-bearing silicates. Ratios of refractory elements translate directly from the gas phase to the condensed phase for T < 1000 K. However, ratios with respect to volatile elements (e.g. oxygen and sulphur) in the condensates – the building blocks of planets – differ from the original stellar composition.

Conclusions. Our study shows that the composition of planets crucially depends on the abundances of the stellar system under investigation. Our results can have important implications for planet interiors, which depend strongly on the degree of oxidation and the sulphur abundance.
The effects of driving time scales on coronal heating in a stratified atmosphere
Authors: Howson T. A. , De Moortel I.
Published: March 2022

Aims. We investigate the atmospheric response to coronal heating driven by random velocity fields with different characteristic time scales and amplitudes.

Methods. We conducted a series of three-dimensional magnetohydrodynamic simulations of random driving imposed on a gravitationally stratified model of the solar atmosphere. In order to understand differences between alternating current (AC) and direct current (DC) heating, we considered the effects of changing the characteristic time scales of the imposed velocities. We also investigated the effects of the magnitude of the velocity driving.

Results. In all cases, complex foot point motions lead to a proliferation of current sheets and energy dissipation throughout the coronal volume. For a given driving amplitude, DC driving typically leads to a greater rate of energy injection when compared to AC driving. This ultimately leads to the formation of larger currents, increased heating rates, and higher coronal temperatures in DC simulations. There is no difference in the spatial distribution of energy dissipation across simulations; however, energy release events in AC cases tend to be more frequent and last for less time than in DC cases. This results in more asymmetric temperature profiles for field lines heated by AC drivers. Higher velocity driving is associated with larger currents, higher temperatures, and the corona occupying a larger fraction of the simulation volume. In all cases, the majority of heating is associated with small energy release events, which occur much more frequently than larger events.

Conclusions. When combined with observational results that highlight a greater abundance of oscillatory power in lower frequency modes, these findings suggest that energy release in the corona is more likely to be driven by longer time scale motions. In the corona, AC and DC driving occur concurrently and their effects remain difficult to isolate. The distribution of field line temperatures and the asymmetry of temperature profiles may reveal the frequency and longevity of energy release events and therefore the relative importance of AC and DC heating.
Generalized periodic replacement policies for repairable systems subject to two types of failures
Authors: Li Qi , Dong Wenjie , Liu Sifeng , Fang Zhigeng
Published: March 2022

The purpose of this current research is to schedule generalized periodic replacement policies for a single unit system executing random working jobs. The system is subject to two types of failures when it has failed, including a minor failure (Type I failure), which can be thoroughly removed by the minimal repair and a catastrophic failure (Type II failure), which should be rectified by the corrective replacement. To be specific, four distinct periodic replacement models including a periodic replacement first model (Model A1), a modified periodic replacement first model (Model A2), a periodic replacement last model (Model B1), and a modified periodic replacement last model (Model B2) are investigated. The long run average cost rate (ACR) over an infinite time span under different situations is obtained theoretically and optimal periodic replacement interval for each condition is derived analytically. Numerical examples are exhibited to verify the derived results.
Optimal channel selection of remanufacturing firms with considering asymmetric information in platform economy
Authors: Cao Kaiying , Su Yunyi , Xu Yuqiu , Wang Jia
Published: March 2022

With the rapid development of e-commerce platforms, and considering that online return rate is relatively high and third-party stores on e-commerce platforms need to adopt third-party logistics, thus remanufacturing firms face the challenge of deciding whether to enter e-commerce platforms. To address this challenge, our paper considers a remanufacturing firm, an e-commerce platform, and a third-party logistics provider. Moreover, according to whether the remanufacturing firm enters the platform and whether the information is symmetrical, we develop three theoretical models: Model NP (the firm doesn’t enter platform), Model YP (the firm enters platform with symmetric information) and Model YA (the firm enters platform with asymmetric information). Some main insights are obtained. We find that whether remanufacturing firms should enter the platform depends not only on the annual service fee charged by the platform but also on the carbon tax price set by the government. Interestingly, improved consumers’ satisfaction with online remanufactured products is not necessarily conducive to enhancing the willingness of remanufacturing firms to enter e-commerce platforms. Finally, we find that when the production quantity constraint of the remanufactured products is not binding, if the actual production cost of remanufactured products is high and consumers’ satisfaction with offline remanufactured products is relatively low, information disclosure will benefit remanufacturing firms, however, when the production quantity constraint of the remanufactured products is binding, information disclosure has no impact on the remanufacturing firms’ profits and operational decisions.
Performance analysis of discrete-time GeoX/G/1 retrial queue with various vacation policies and impatient customers
Authors: R Rajasudha , R Arumuganathan , S Dharmaraja
Published: March 2022

This paper studies the behavior of a batch arrival single server retrial queueing model under three different vacation policies. Three types of vacation policies, single vacation, multiple vacations, and atmost J-vacations with impatient customers in general retrial times are considered. The probability generating function and marginal generating function of orbit size are obtained in a steady state. The stability condition for each vacation model is derived. Performance measures such as mean orbit size, mean system size, mean waiting time of a customer, and the probabilities of the server being in different states have also been determined. Based on performance characteristics, a comparative analysis is performed among the three vacations. Numerical illustrations are displayed to establish the consistency of the theory developed.
What should we do about Coronary Calcification on Thoracic CT?
Authors: Llewellyn Oliver , Williams Michelle C.
Published: March 2022

Purpose Coronary artery calcification is a frequent incidental finding on thoracic computed tomography (CT) performed for non-cardiac indications. On electrocardiogram-gated cardiac CT, it is an established marker of coronary artery disease and is associated with increased risk of subsequent cardiac events.

Materials and Methods This review discusses the current evidence and guidelines regarding the reporting of coronary artery calcification on non-electrocardiogram-gated thoracic CT performed for non-cardiac indications.

Results For patients undergoing routine thoracic CT, coronary artery calcification is associated with an increased risk of myocardial infarction and mortality. Coronary artery calcification can be accurately assessed on non-gated thoracic CT compared to gated CT. Guidelines support the reporting of coronary artery calcification on thoracic CT. However, radiologist opinions vary. The identification of coronary artery calcification on thoracic CT may identify patients with previously unknown coronary artery disease. For asymptomatic patients this may trigger an assessment of modifiable cardiovascular risk factors and guide the appropriate use of preventative medications.

Conclusion Future research will address whether changing management based on calcification on thoracic CT will improve outcomes and automated assessment of calcification using machine learning techniques.

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Citation Format
Rhodium(III)-Catalyzed Synthesis of Quinazolin-4(3H)-ones with N-Methoxyamides as Synthesis Reagents
Authors: Li Bao , Zhao Yingsheng , Zhou Guanyu , Huang Zhibin , Xu Xu , Fang Zhang , Huang Pengcheng , Deng Zefeng
Published: March 2022

A practical method to synthesize quinoxalinones via intra/intermolecular amination using rhodium as the catalyst was developed. A wide variety of quinoxalinones were prepared from N-methoxybenzamides in moderate to excellent yields. Gram-scale reactions were also achieved, highlighting the synthetic importance of this new transformation.
Comparison of Continuous Glucose Monitoring in Cystic Fibrosis
Patients With or Without Pancreatic Exocrine Insufficiency
Authors: Rakotoarisoa Luc , Weiss Laurence , Lefebvre François , Porzio Michele , Ravoninjatovo Bruno , Abely Michel , Boucher Isabelle Danner , Dubois Séverine , Troussier Françoise , Gilles Rault , Prevotat Anne , Kessler Laurence
Published: March 2022

This study aimed to compare continuous glucose monitoring (CGM) in cystic
fibrosis (CF) according to pancreatic exocrine status.

CGM and oral glucose tolerance testing (OGTT) were realized annually over five
years in people with CF (pwCF) aged≥10 years without cystic
fibrosis-related diabetes (CFRD). CGM parameters in patients with normal glucose
tolerance (NGT), impaired glucose tolerance (IGT), and newly diagnosed CFRD were
compared according to presence of pancreatic sufficiency (PS) or insufficiency
(PI).

Overall, 547 OGTTs and 501 CGMs were performed in 147 CF patients, comprising 122
PI and 25 PS. In PS patients, 84% displayed NGT, 12% IGT, and
4% CFRD vs. 58%, 32%, and 10% (p=0.05)
in PI. Among participants displaying normal OGTT, time in glucose range
(70–140 mg/dl) was significantly increased, 97%
(93, 99) vs. 92% (85, 96), p<0.001, and time above glucose range
> 140 mg/dl significantly decreased, 1%
(0, 2) % vs. 6% (2, 13), in patients with PS compared to those
with PI. No significant differences were highlighted in patients with IGT.

CGM revealed significant different glucose tolerance abnormalities in PI versus
PS, which were undetected by standard 2-hour OGTT glucose.
Barriers and Benefits of Information Communication Technologies Used by Health Care Aides
Authors: Perez Hector , Neubauer Noelannah , Marshall Samantha , Philip Serrina , Miguel-Cruz Antonio , Liu Lili
Published: March 2022

Background Although information and communication technologies (ICT) are becoming more common among health care providers, there is little evidence on how ICT can support health care aides. Health care aides, also known as personal care workers, are unlicensed service providers who encompass the second largest workforce, next to nurses, that provide care to older adults in Canada.

Objective The purpose of this literature review is to examine the range and extent of barriers and benefits of ICT used by health care workers to manage and coordinate the care-delivery workflow for their clients.

Methods We conducted a literature review to examine the range and extent of ICT used by health care aides to manage and coordinate their care delivery, workflow, and activities. We identified 8,958 studies of which 40 were included for descriptive analyses.

Results We distinguished the following five different purposes for the use and implementation of ICT by health care aides: (1) improve everyday work, (2) access electronic health records for home care, (3) facilitate client assessment and care planning, (4) enhance communication, and (5) provide care remotely. We identified 128 barriers and 130 benefits related to adopting ICT. Most of the barriers referred to incomplete hardware and software features, time-consuming ICT adoption, heavy or increased workloads, perceived lack of usefulness of ICT, cost or budget restrictions, security and privacy concerns, and lack of integration with technologies. The benefits for health care aides' adoption of ICT were improvements in communication, support to workflows and processes, improvements in resource planning and health care aides' services, and improvements in access to information and documentation.

Conclusion Health care aides are an essential part of the health care system. They provide one-on-one care to their clients in everyday tasks. Despite the scarce information related to health care aides, we identified many benefits of ICT adoption.
Measuring bacterial adhesion in real time
Authors: Piccone Ashley
Published: March 2022

Quantifying the amount of biofouling on a rotating disk system has implications for ships, food processing, pipelines, medical devices
Suppressing charge recombination in planar perovskite solar cells by using SnO2/TiO2 nanocomposite as electron transfer layer
Authors: Li Hongbing , Liu Gang , Chen Hanyue , Du Wenjuan , Ke Lili , Li Hongxing , Zhou Conghua
Published: March 2022

Hybrid perovskite solar cells (PSCs) have been paid great attention owing to their excellent photovoltaic properties. However, the presence of charge recombination at the interface of the electron transport layer (ETL)/perovskite hinders the performance of perovskite solar cells, preventing them from reaching the Shockley–Queisser limit. Herein, the SnO2/TiO2 nanoparticles (NPs) composite (S/T-NC) ETL is developed by adopting a simple method at low temperature and applied into planar PSCs. Our results show that the maximum power conversion efficiency of PSCs based on the S/T-NC ETL is 20.51% with a VOC of 1.09 V, a JSC of 24.15 mA/cm2, and a fill factor of 77.84%, much higher than that for both SnO2 NPs based PSCs (18.19%) and TiO2 NPs based PSCs (17.81%). Further analysis reveals that the mixing of TiO2 and SnO2 can improve film quality and reduce trap density, thus, suppressing charge recombination and improving stability. These findings prove that the use of SnO2/TiO2 composite ETL is an effective way to further improve the performance for planar PSCs.
Combined first-principles-Monte Carlo analysis to evaluate the effect of surface hydrogen on the secondary electron yield of nickel
Authors: Brown M. , Sanati M. , Joshi R. P.
Published: March 2022

Secondary electron yield (SEY) modeling of Ni(110) surface has been carried out with and without the inclusion of wavevector-dependent harmonic corrections (which alter both the inelastic mean free path and stopping power) and is compared to available experimental data. The correction is shown to improve predictions of the inelastic electron mean free path in Ni and yield better agreement with experimental SEY data. It is found that the SEY is strongly dependent on the presence of adsorbates on surfaces. An increase of hydrogen on the surface, for example, is predicted to result in a significant enhancement in the secondary electron yield, with the positional placement of hydrogen layers on or near the Ni surface influencing the SEY. Using first-principles calculations, the permittivities work function and adsorption energy of various Ni systems have also been calculated, and have shown to compare favorably with available experimental data, and have been used in the present Monte Carlo calculations of electron transport.
Matched asymptotic analysis of steady viscoelastic wake flows
Authors: Liu Lujia
Published: March 2022

A study is reported on modeling a laminar viscoelastic wake flow in intermediate and far regions behind a cylinder by the matched asymptotic expansion method. With the Oldroyd-B model chosen as the constitutive model, a globally valid, composite, reduced-order solution is constructed up to the third order. When viscoelasticity is disabled in the model, the resultant solution to the Newtonian flow can be favorably compared with previous experimental, analytical, and numerical investigations. Results show that the elastic effect begins to surface at the third order in our expansion scheme. For the flow field, the model predicts that the viscoelasticity has a positive effect on the growth of the longitudinal velocity and that the viscosity ratio has a negative effect. As the inertial effect increases, the longitudinal velocity increases. The elastic effects exerting on the vorticity distribution in the wake flow are also predicted by the theoretical model. For the conformation tensor field, the model dictates that a larger elastic effect leads to a greater extension of the polymer molecules, but predicts no influence of the viscosity ratio on the polymer extension because the solutions are only expanded till the third order. The reduced-order solutions establish a theoretical guidance for the complex viscoelastic wake flow, which is beneficial for the investigation of the drag reduction in the viscoelastic wake flow past a bluff body.
Perturbation theories for fluids with short-ranged attractive forces: A case study of the Lennard-Jones spline fluid
Authors: van Westen Thijs , Hammer Morten , Hafskjold Bjørn , Aasen Ailo , Gross Joachim , Wilhelmsen Øivind
Published: March 2022

It is generally not straightforward to apply molecular-thermodynamic theories to fluids with short-ranged attractive forces between their constituent molecules (or particles). This especially applies to perturbation theories, which, for short-ranged attractive fluids, typically must be extended to high order or may not converge at all. Here, we show that a recent first-order perturbation theory, the uv-theory, holds promise for describing such fluids. As a case study, we apply the uv-theory to a fluid with pair interactions defined by the Lennard-Jones spline potential, which is a short-ranged version of the LJ potential that is known to provide a challenge for equation-of-state development. The results of the uv-theory are compared to those of third-order Barker–Henderson and fourth-order Weeks–Chandler–Andersen perturbation theories, which are implemented using Monte Carlo simulation results for the respective perturbation terms. Theoretical predictions are compared to an extensive dataset of molecular simulation results from this (and previous) work, including vapor–liquid equilibria, first- and second-order derivative properties, the critical region, and metastable states. The uv-theory proves superior for all properties examined. An especially accurate description of metastable vapor and liquid states is obtained, which might prove valuable for future applications of the equation-of-state model to inhomogeneous phases or nucleation processes. Although the uv-theory is analytic, it accurately describes molecular simulation results for both the critical point and the binodal up to at least 99% of the critical temperature. This suggests that the difficulties typically encountered in describing the vapor–liquid critical region are only to a small extent caused by non-analyticity.
Migration of self-propelling agent in a turbulent environment with minimal energy consumption
Authors: Xu Ao , Wu Hua-Lin , Xi Heng-Dong
Published: March 2022

We present a numerical study of training a self-propelling agent to migrate in the unsteady flow environment. We control the agent to utilize the background flow structure by adopting the reinforcement learning algorithm to minimize energy consumption. We considered the agent migrating in two types of flows: one is simple periodical double-gyre flow as a proof-of-concept example, while the other is complex turbulent Rayleigh–Bénard convection as a paradigm for migrating in the convective atmosphere or the ocean. The results show that the smart agent in both flows can learn to migrate from one position to another while utilizing background flow currents as much as possible to minimize the energy consumption, which is evident by comparing the smart agent with a naive agent that moves straight from the origin to the destination. In addition, we found that compared to the double-gyre flow, the flow field in the turbulent Rayleigh–Bénard convection exhibits more substantial fluctuations, and the training agent is more likely to explore different migration strategies; thus, the training process is more difficult to converge. Nevertheless, we can still identify an energy-efficient trajectory that corresponds to the strategy with the highest reward received by the agent. These results have important implications for many migration problems such as unmanned aerial vehicles flying in a turbulent convective environment, where planning energy-efficient trajectories are often involved.
Optimization of Zn–Mn ferrite nanoparticles for low frequency hyperthermia: Exploiting the potential of superquadratic field dependence of magnetothermal response
Authors: Liu Nan N. , Pyatakov Alexander P. , Zharkov Mikhail N. , Pyataev Nikolay A. , Sukhorukov Gleb B. , Alekhina Yulia A. , Perov Nikolai S. , Gun'ko Yurii K. , Tishin Alexander M.
Published: March 2022

Magnetothermal applications of nanoparticles in biomedicine are currently limited by low thermal responses to oscillating magnetic fields on one side and by detrimental physiological effects of electromagnetic radiation on the other side. In this paper, using Zn–Mn ferrite nanoparticles, we demonstrate that an appropriate choice of size and chemical composition of magnetic nanoparticles results in the superquadratic (upto 5th power) dependence of the Specific Absorption Rate (SAR) on a magnetic field (SAR proportional to H5). This gives an opportunity to obtain SAR values above 10 W/g in an oscillating magnetic field, while maintaining the field-frequency product at a level close to the physiological Brezovich's limit ∼ 109A/(m s).
Inverted N-polar blue and blue-green light emitting diodes with high power grown by metalorganic chemical vapor deposition
Authors: Muthuraj Vineeta R. , Reilly Caroline E. , Mates Thomas , Keller Stacia , Nakamura Shuji , DenBaars Steven P.
Published: March 2022

The N-polar orientation of GaN may be an option for the development of longer wavelength visible optoelectronics because of its higher indium uptake. N-polar InGaN LEDs with an inverted p-side down configuration and buried tunnel junctions were grown by metalorganic chemical vapor deposition. Fabricated devices in the wavelength range of 450–509 nm showed record high light output power for N-polar LEDs, up to 0.21 mW on-wafer at 20 A/cm2 with an emission wavelength of 470 nm. These results represent an improvement in performance of more than one order of magnitude over previously reported N-polar LEDs, demonstrating potential for the N-polar orientation in the nitride optoelectronics space.
A simple two-step strategy to synthesize defect-rich MoS2 nanocrystals for enhanced electrochemical hydrogen evolution
Authors: Sahoo Dhirendra , Shakya Jyoti , Choudhry Sudipta , Singh Budhi , Kaviraj Bhaskar
Published: March 2022

MoS2 based materials are considered the most reliable alternative catalysts for the hydrogen evolution reaction (HER), where engineering of active sites has emerged as an acceptable approach to tune their HER activity. In this approach, the dispersion of bulk MoS2 in the aqueous phase was increased with a surfactant (sodium dodecyl sulfate), which reduced the exfoliation time and enhanced the exfoliation ability to produce layered MoS2 nanosheets. During the hydrothermal treatment, the nanosheets were further scissored into small nanocrystals. Nanocrystals have attractive properties with stable dispersion and high-water solubility. Our method provides a scalable, eco-friendly, easy, and low-cost strategy for designing other HER catalysts. Such ultra-small MoS2 nanocrystals with rich Mo vacancies were used as catalysts for HER, which showed excellent electrocatalytic activity with a low overpotential (95 mV) and small Tafel slope (41 mV/dec) in 0.5M H2SO4 electrolyte. The design and synthesis of the HER catalyst in this work presents a promising path for preparing active and stable electrocatalysts to replace costly metal-based catalysts for hydrogen production.
Scanning x-ray microscopy: A sub-100 nm probe toward strain and composition in seeded horizontal Ge(110) nanowires
Authors: Hanke Michael , Richter Carsten , Lange Felix , Reis Anna , Parker Julia , Boeck Torsten
Published: March 2022

We have spatially investigated lattice spacing, twist, and bending in individual laterally (110)-oriented Ge nanowires (NWs) on pre-patterned Si(001) substrates. A combination of synchrotron-based scanning x-ray diffraction microscopy with an x-ray focus size of 50 nm and numerical finite element calculations on the elastic strain reveals a three-dimensional relaxation scenario, which becomes particularly complex next to NW nucleation points. Despite a lattice mismatch of 4.2%, lattice compliance is preserved, since strain can effectively be released close to the seeding window. Areas in the NWs other than that appear fully relaxed. The resulting NW twist, i.e., lattice rotations around the growth axis, amounts to less than 0.1°.
Response time to an SMS link for a sexual health survey
Authors: Chow Eric P. F. , Fairley Christopher K. , Fehler Glenda , Afrizal Afrizal , Ong Jason J. , Phillips Tiffany R.
Published: March 2022

In November 2021, clients attending the Melbourne Sexual Health Centre were invited to participate in the Annual Client Satisfaction Survey by receiving an SMS link at 5:15 pm on the day they attended the clinic. We analysed the response time data and found that most (60%; 168/278) individuals responded to the survey during the time period 5:00–5:59 pm, which was around the time when they received the SMS. We concluded that individuals responded quickly to the survey via an SMS link.
Molten globule–like transition state of protein barnase measured with calorimetric force spectroscopy
Authors: Rico-Pasto Marc , Zaltron Annamaria , Davis Sebastian J. , Frutos Silvia , Ritort Felix
Published: March 2022

Significance

Understanding the molecular forces driving the unfolded polypeptide chain to self-assemble into a functional native structure remains an open question. However, identifying the states visited during protein folding (e.g., the transition state between the unfolded and native states) is tricky due to their transient nature. Here, we introduce calorimetric force spectroscopy in a temperature jump optical trap to determine the enthalpy, entropy, and heat capacity of the transition state of protein barnase. We find that the transition state has the properties of a dry molten globule, that is, high free energy and low configurational entropy, being structurally similar to the native state. This experimental single-molecule study characterizes the thermodynamic properties of the transition state in funneled energy landscapes.
Dopamine D2 receptor signaling in the brain modulates circadian liver metabolomic profiles
Authors: Cervantes Marlene , Lewis Robert G. , Della-Fazia Maria Agnese , Borrelli Emiliana , Sassone-Corsi Paolo
Published: March 2022

Significance

We analyzed the liver metabolome of mice deficient in the expression of the dopamine D2 receptor (D2R) in striatal medium spiny neurons (iMSN-D2RKO) and found profound changes in the liver circadian metabolome compared to control mice. Additionally, we show activation of dopaminergic circuits by acute cocaine administration in iMSN-D2RKO mice reprograms the circadian liver metabolome in response to cocaine. D2R signaling in MSNs is key for striatal output and essential for regulating the first response to the cellular and rewarding effects of cocaine. Our results suggest changes in dopamine signaling in specific striatal neurons evoke major changes in liver physiology. Dysregulation of liver metabolism could contribute to an altered allostatic state and therefore be involved in continued use of drugs.
A coherent FOXO3-SNAI2 feed-forward loop in autophagy
Authors: Guo Xiaowei , Li Zhuojie , Zhu Xiaojie , Zhan Meixiao , Wu Chenxi , Ding Xiang , Peng Kai , Li Wenzhe , Ma Xianjue , Lv Zhongwei , Lu Ligong , Xue Lei
Published: March 2022

Significance

Understanding autophagy regulation is instrumental in developing therapeutic interventions for autophagy-associated disease. Here, we identified SNAI2 as a regulator of autophagy from a genome-wide screen in HeLa cells. Upon energy stress, SNAI2 is transcriptionally activated by FOXO3 and interacts with FOXO3 to form a feed-forward regulatory loop to reinforce the expression of autophagy genes. Of note, SNAI2-increased FOXO3-DNA binding abrogates CRM1-dependent FOXO3 nuclear export, illuminating a pivotal role of DNA in the nuclear retention of nucleocytoplasmic shuttling proteins. Moreover, a dFoxO-Snail feed-forward loop regulates both autophagy and cell size in
Drosophila
, suggesting this evolutionarily conserved regulatory loop is engaged in more physiological activities.