bluuebunny/crossref_metadata_2025 huggingface dataset:
Impacts of Pore Network‐Scale Wettability Heterogeneity on Immiscible Fluid Displacement: A Micromodel Study
Authors: Chang Chun , Kneafsey Timothy J. , Tokunaga Tetsu K. , Wan Jiamin , Nakagawa Seiji
Published: September 2021

The mixed‐wet nature of reservoir formations imposes a wide range of rock wettability from strong resident‐fluid wetting to strong invading‐fluid wetting. The characteristics of two‐phase flow in porous media composed of mixed‐wetting surfaces remain poorly understood. In this study, we investigated the displacement of resident ethylene glycol (EG) by hexane in two mixed‐wet micromodels of identical 2.5‐D geometry heterogeneity, with uniformly or heterogeneously distributed patches strongly wetting to hexane. These patches are mixed among pores with unaltered EG‐wetting surfaces. Along with control tests in the originally EG‐wet micromodel, we show the classic fingering and transitions in flow regimes at (capillary number) from −7.2 to −3.9. Moreover, pore‐scale distributions of wettability and their spatial correlation influence displacement efficiency. In the two mixed‐wet micromodels, we found (a) an increase of steady‐state hexane saturation at the end of experiments by up to 0.12 in the capillary fingering regime and a decrease of at most by 0.06 in the viscous fingering regime, compared to the EG‐wet micromodel, and (b) dispersed and fragmented hexane distribution after displacement. Brine drainage during supercritical CO2 (scCO2) injections in these micromodels occurs with lower wettability contrasts, and under similar viscosity ratios and interfacial tensions resulted in higher displacement efficiency relative to displacement of EG by hexane. While mixed‐wettability can enhance displacement efficiency compared to uniform wettability, the dynamics of immiscible fluids in strong mixed‐wet reservoirs are expected to be less pronounced in contributing to the efficiency of geological CO2 sequestration, oil recovery, and remediation of hydrocarbon‐contaminated aquifers.
There is plenty of room at the top: generation of hot charge carriers and their applications in perovskite and other semiconductor-based optoelectronic devices
Authors: Ahmed Irfan , Shi Lei , Pasanen Hannu , Vivo Paola , Maity Partha , Hatamvand Mohammad , Zhan Yiqiang
Published: September 2021

Hot charge carriers (HC) are photoexcited electrons and holes that exist in nonequilibrium high-energy states of photoactive materials. Prolonged cooling time and rapid extraction are the current challenges for the development of future innovative HC-based optoelectronic devices, such as HC solar cells (HCSCs), hot energy transistors (HETs), HC photocatalytic reactors, and lasing devices. Based on a thorough analysis of the basic mechanisms of HC generation, thermalization, and cooling dynamics, this review outlines the various possible strategies to delay the HC cooling as well as to speed up their extraction. Various materials with slow cooling behavior, including perovskites and other semiconductors, are thoroughly presented. In addition, the opportunities for the generation of plasmon-induced HC through surface plasmon resonance and their technological applications in hybrid nanostructures are discussed in detail. By judiciously designing the plasmonic nanostructures, the light coupling into the photoactive layer and its optical absorption can be greatly enhanced as well as the successful conversion of incident photons to HC with tunable energies can also be realized. Finally, the future outlook of HC in optoelectronics is highlighted which will provide great insight to the research community.
Label-free SARS-CoV-2 detection and classification using phase imaging with computational specificity
Authors: Goswami Neha , He Yuchen R. , Deng Yu-Heng , Oh Chamteut , Sobh Nahil , Valera Enrique , Bashir Rashid , Ismail Nahed , Kong Hyunjoon , Nguyen Thanh H. , Best-Popescu Catherine , Popescu Gabriel
Published: September 2021

Efforts to mitigate the COVID-19 crisis revealed that fast, accurate, and scalable testing is crucial for curbing the current impact and that of future pandemics. We propose an optical method for directly imaging unlabeled viral particles and using deep learning for detection and classification. An ultrasensitive interferometric method was used to image four virus types with nanoscale optical path-length sensitivity. Pairing these data with fluorescence images for ground truth, we trained semantic segmentation models based on U-Net, a particular type of convolutional neural network. The trained network was applied to classify the viruses from the interferometric images only, containing simultaneously SARS-CoV-2, H1N1 (influenza-A virus), HAdV (adenovirus), and ZIKV (Zika virus). Remarkably, due to the nanoscale sensitivity in the input data, the neural network was able to identify SARS-CoV-2 vs. the other viruses with 96% accuracy. The inference time for each image is 60 ms, on a common graphic-processing unit. This approach of directly imaging unlabeled viral particles may provide an extremely fast test, of less than a minute per patient. As the imaging instrument operates on regular glass slides, we envision this method as potentially testing on patient breath condensates. The necessary high throughput can be achieved by translating concepts from digital pathology, where a microscope can scan hundreds of slides automatically.
Artificial sweeteners stimulate horizontal transfer of extracellular antibiotic resistance genes through natural transformation
Authors: Yu Zhigang , Wang Yue , Henderson Ian R , Guo Jianhua
Published: September 2021

Antimicrobial resistance has emerged as a global threat to human health. Natural transformation is an important pathway for horizontal gene transfer, which facilitates the dissemination of antibiotic resistance genes (ARGs) among bacteria. Although it is suspected that artificial sweeteners could exert antimicrobial effects, little is known whether artificial sweeteners would also affect horizontal transfer of ARGs via transformation. Here we demonstrate that four commonly used artificial sweeteners (saccharin, sucralose, aspartame, and acesulfame potassium) promote transfer of ARGs via natural transformation in Acinetobacter baylyi ADP1, a model organism for studying competence and transformation. Such phenomenon was also found in a Gram-positive human pathogen Bacillus subtilis and mice faecal microbiome. We reveal that exposure to these sweeteners increases cell envelope permeability and results in an upregulation of genes encoding DNA uptake and translocation (Com) machinery. In addition, we find that artificial sweeteners induce an increase in plasmid persistence in transformants. We propose a mathematical model established to predict the long-term effects on transformation dynamics under exposure to these sweeteners. Collectively, our findings offer insights into natural transformation promoted by artificial sweeteners and highlight the need to evaluate these environmental contaminants for their antibiotic-like side effects.
Genome-wide association study identifies QTL for eight fruit traits in cultivated tomato (Solanum lycopersicumL.)
Authors: Kim Minkyung , Nguyen Thuy Tien Phan , Ahn Joon-Hyung , Kim Gi-Jun , Sim Sung-Chur
Published: September 2021

Genome-wide association study (GWAS) is effective in identifying favorable alleles for traits of interest with high mapping resolution in crop species. In this study, we conducted GWAS to explore quantitative trait loci (QTL) for eight fruit traits using 162 tomato accessions with diverse genetic backgrounds. The eight traits included fruit weight, fruit width, fruit height, fruit shape index, pericarp thickness, locule number, fruit firmness, and brix. Phenotypic variations of these traits in the tomato collection were evaluated with three replicates in field trials over three years. We filtered 34,550 confident SNPs from the 51 K Axiom® tomato array based on < 10% of missing data and > 5% of minor allele frequency for association analysis. The 162 tomato accessions were divided into seven clusters and their membership coefficients were used to account for population structure along with a kinship matrix. To identify marker-trait associations (MTAs), four phenotypic data sets representing each of three years and combined were independently analyzed in the multilocus mixed model (MLMM). A total of 30 significant MTAs was detected over data sets for eight fruit traits at P < 0.0005. The number of MTA per trait ranged from one (brix) to seven (fruit weight and fruit width). Two SNP markers on chromosomes 1 and 2 were significantly associated with multiple traits, suggesting pleiotropic effects of QTL. Furthermore, 16 of 30 MTAs suggest potential novel QTL for eight fruit traits. These results facilitate genetic dissection of tomato fruit traits and provide a useful resource to develop molecular tools for improving fruit traits via marker-assisted selection and genomic selection in tomato breeding programs.
A novel de novo androgen receptor nonsense mutation in a sex-reversed 46,XY infant
Authors: Poon Kok-Siong , Tan Karen Mei-Ling , Loke Kah Yin
Published: September 2021

An infant with 46,XY karyotype, and unambiguous female phenotype was found to have testes in the inguinal regions. Capillary sequencing of the androgen receptor (AR) gene identified a hemizygous de novo mutation (NM_000044.6:c.1621G > T) in exon 2 resulting in a termination codon p.(Glu541*) at the DNA binding domain (DBD). This novel nonsense mutation adds to the compendium of AR mutations which result in complete androgen insensitivity syndrome (AIS).
Cortical overgrowth in a preclinical forebrain organoid model of CNTNAP2-associated autism spectrum disorder
Authors: de Jong Job O. , Llapashtica Ceyda , Genestine Matthieu , Strauss Kevin , Provenzano Frank , Sun Yan , Zhu Huixiang , Cortese Giuseppe P. , Brundu Francesco , Brigatti Karlla W. , Corneo Barbara , Migliori Bianca , Tomer Raju , Kushner Steven A. , Kellendonk Christoph , Javitch Jonathan A. , Xu Bin , Markx Sander
Published: September 2021

We utilized forebrain organoids generated from induced pluripotent stem cells of patients with a syndromic form of Autism Spectrum Disorder (ASD) with a homozygous protein-truncating mutation in CNTNAP2, to study its effects on embryonic cortical development. Patients with this mutation present with clinical characteristics of brain overgrowth. Patient-derived forebrain organoids displayed an increase in volume and total cell number that is driven by increased neural progenitor proliferation. Single-cell RNA sequencing revealed PFC-excitatory neurons to be the key cell types expressing CNTNAP2. Gene ontology analysis of differentially expressed genes (DEgenes) corroborates aberrant cellular proliferation. Moreover, the DEgenes are enriched for ASD-associated genes. The cell-type-specific signature genes of the CNTNAP2-expressing neurons are associated with clinical phenotypes previously described in patients. The organoid overgrowth phenotypes were largely rescued after correction of the mutation using CRISPR-Cas9. This CNTNAP2-organoid model provides opportunity for further mechanistic inquiry and development of new therapeutic strategies for ASD.
Defining the RBPome of primary T helper cells to elucidate higher-order Roquin-mediated mRNA regulation
Authors: Hoefig Kai P. , Reim Alexander , Gallus Christian , Wong Elaine H. , Behrens Gesine , Conrad Christine , Xu Meng , Kifinger Lisa , Ito-Kureha Taku , Defourny Kyra A. Y. , Geerlof Arie , Mautner Josef , Hauck Stefanie M. , Baumjohann Dirk , Feederle Regina , Mann Matthias , Wierer Michael , Glasmacher Elke , Heissmeyer Vigo
Published: September 2021

Post-transcriptional gene regulation in T cells is dynamic and complex as targeted transcripts respond to various factors. This is evident for the Icos mRNA encoding an essential costimulatory receptor that is regulated by several RNA-binding proteins (RBP), including Roquin-1 and Roquin-2. Here, we identify a core RBPome of 798 mouse and 801 human T cell proteins by utilizing global RNA interactome capture (RNA-IC) and orthogonal organic phase separation (OOPS). The RBPome includes Stat1, Stat4 and Vav1 proteins suggesting unexpected functions for these transcription factors and signal transducers. Based on proximity to Roquin-1, we select ~50 RBPs for testing coregulation of Roquin-1/2 targets by induced expression in wild-type or Roquin-1/2-deficient T cells. Besides Roquin-independent contributions from Rbms1 and Cpeb4 we also show Roquin-1/2-dependent and target-specific coregulation of Icos by Celf1 and Igf2bp3. Connecting the cellular RBPome in a post-transcriptional context, we find contributions from multiple RBPs to the prototypic regulation of mRNA targets by individual trans-acting factors.
Spatial rearrangement of the Streptomyces venezuelae linear chromosome during sporogenic development
Authors: Szafran Marcin J. , Małecki Tomasz , Strzałka Agnieszka , Pawlikiewicz Katarzyna , Duława Julia , Zarek Anna , Kois-Ostrowska Agnieszka , Findlay Kim C. , Le Tung B. K. , Jakimowicz Dagmara
Published: September 2021

Bacteria of the genus Streptomyces have a linear chromosome, with a core region and two ‘arms’. During their complex life cycle, these bacteria develop multi-genomic hyphae that differentiate into chains of exospores that carry a single copy of the genome. Sporulation-associated cell division requires chromosome segregation and compaction. Here, we show that the arms of Streptomyces venezuelae chromosomes are spatially separated at entry to sporulation, but during sporogenic cell division they are closely aligned with the core region. Arm proximity is imposed by segregation protein ParB and condensin SMC. Moreover, the chromosomal terminal regions are organized into distinct domains by the Streptomyces-specific HU-family protein HupS. Thus, as seen in eukaryotes, there is substantial chromosomal remodelling during the Streptomyces life cycle, with the chromosome undergoing rearrangements from an ‘open’ to a ‘closed’ conformation.
A versatile genetic engineering toolkit for E. coli based on CRISPR-prime editing
Authors: Tong Yaojun , Jørgensen Tue S. , Whitford Christopher M. , Weber Tilmann , Lee Sang Yup
Published: September 2021

CRISPR base editing is a powerful method to engineer bacterial genomes. However, it restricts editing to single-nucleotide substitutions. Here, to address this challenge, we adapt a CRISPR-Prime Editing-based, DSB-free, versatile, and single-nucleotide resolution genetic manipulation toolkit for prokaryotes. It can introduce substitutions, deletions, insertions, and the combination thereof, both in plasmids and the chromosome of E. coli with high fidelity. Notably, under optimal conditions, the efficiency of 1-bp deletions reach up to 40%. Moreover, deletions of up to 97 bp and insertions up to 33 bp were successful with the toolkit in E. coli, however, efficiencies dropped sharply with increased fragment sizes. With a second guide RNA, our toolkit can achieve multiplexed editing albeit with low efficiency. Here we report not only a useful addition to the genome engineering arsenal for E. coli, but also a potential basis for the development of similar toolkits for other bacteria.
The homogenous alternative to biomineralization: Zn- and Mn-rich materials enable sharp organismal “tools” that reduce force requirements
Authors: Schofield R. M. S. , Bailey J. , Coon J. J. , Devaraj A. , Garrett R. W. , Goggans M. S. , Hebner M. G. , Lee B. S. , Lee D. , Lovern N. , Ober-Singleton S. , Saephan N. , Seagal V. R. , Silver D. M. , Som H. E. , Twitchell J. , Wang X. , Zima J. S. , Nesson M. H.
Published: September 2021

We measured hardness, modulus of elasticity, and, for the first time, loss tangent, energy of fracture, abrasion resistance, and impact resistance of zinc- and manganese-enriched materials from fangs, stings and other “tools” of an ant, spider, scorpion and nereid worm. The mechanical properties of the Zn- and Mn-materials tended to cluster together between plain and biomineralized “tool” materials, with the hardness reaching, and most abrasion resistance values exceeding, those of calcified salmon teeth and crab claws. Atom probe tomography indicated that Zn was distributed homogeneously on a nanometer scale and likely bound as individual atoms to more than ¼ of the protein residues in ant mandibular teeth. This homogeneity appears to enable sharper, more precisely sculpted “tools” than materials with biomineral inclusions do, and also eliminates interfaces with the inclusions that could be susceptible to fracture. Based on contact mechanics and simplified models, we hypothesize that, relative to plain materials, the higher elastic modulus, hardness and abrasion resistance minimize temporary or permanent tool blunting, resulting in a roughly 2/3 reduction in the force, energy, and muscle mass required to initiate puncture of stiff materials, and even greater force reductions when the cumulative effects of abrasion are considered. We suggest that the sharpness-related force reductions lead to significant energy savings, and can also enable organisms, especially smaller ones, to puncture, cut, and grasp objects that would not be accessible with plain or biomineralized “tools”.
Dogs distinguish human intentional and unintentional action
Authors: Schünemann Britta , Keller Judith , Rakoczy Hannes , Behne Tanya , Bräuer Juliane
Published: September 2021

When dogs interact with humans, they often show appropriate reactions to human intentional action. But it is unclear from these everyday observations whether the dogs simply respond to the action outcomes or whether they are able to discriminate between different categories of actions. Are dogs able to distinguish intentional human actions from unintentional ones, even when the action outcomes are the same? We tested dogs’ ability to discriminate these action categories by adapting the so-called “Unwilling vs. Unable” paradigm. This paradigm compares subjects’ reactions to intentional and unintentional human behaviour. All dogs received three conditions: In the unwilling-condition, an experimenter intentionally withheld a reward from them. In the two unable-conditions, she unintentionally withheld the reward, either because she was clumsy or because she was physically prevented from giving the reward to the dog. Dogs clearly distinguished in their spontaneous behaviour between unwilling- and unable-conditions. This indicates that dogs indeed distinguish intentional actions from unintentional behaviour. We critically discuss our findings with regard to dogs’ understanding of human intentional action.
Cholinergic modulation of sensory processing in awake mouse cortex
Authors: Jimenez-Martin Javier , Potapov Daniil , Potapov Kay , Knöpfel Thomas , Empson Ruth M.
Published: September 2021

Cholinergic modulation of brain activity is fundamental for awareness and conscious sensorimotor behaviours, but deciphering the timing and significance of acetylcholine actions for these behaviours is challenging. The widespread nature of cholinergic projections to the cortex means that new insights require access to specific neuronal populations, and on a time-scale that matches behaviourally relevant cholinergic actions. Here, we use fast, voltage imaging of L2/3 cortical pyramidal neurons exclusively expressing the genetically-encoded voltage indicator Butterfly 1.2, in awake, head-fixed mice, receiving sensory stimulation, whilst manipulating the cholinergic system. Altering muscarinic acetylcholine function re-shaped sensory-evoked fast depolarisation and subsequent slow hyperpolarisation of L2/3 pyramidal neurons. A consequence of this re-shaping was disrupted adaptation of the sensory-evoked responses, suggesting a critical role for acetylcholine during sensory discrimination behaviour. Our findings provide new insights into how the cortex processes sensory information and how loss of acetylcholine, for example in Alzheimer’s Disease, disrupts sensory behaviours.
Streamflow prediction using an integrated methodology based on convolutional neural network and long short-term memory networks
Authors: Ghimire Sujan , Yaseen Zaher Mundher , Farooque Aitazaz A. , Deo Ravinesh C. , Zhang Ji , Tao Xiaohui
Published: September 2021

Streamflow (Qflow) prediction is one of the essential steps for the reliable and robust water resources planning and management. It is highly vital for hydropower operation, agricultural planning, and flood control. In this study, the convolution neural network (CNN) and Long-Short-term Memory network (LSTM) are combined to make a new integrated model called CNN-LSTM to predict the hourly Qflow (short-term) at Brisbane River and Teewah Creek, Australia. The CNN layers were used to extract the features of Qflow time-series, while the LSTM networks use these features from CNN for Qflow time series prediction. The proposed CNN-LSTM model is benchmarked against the standalone model CNN, LSTM, and Deep Neural Network models and several conventional artificial intelligence (AI) models. Qflow prediction is conducted for different time intervals with the length of 1-Week, 2-Weeks, 4-Weeks, and 9-Months, respectively. With the help of different performance metrics and graphical analysis visualization, the experimental results reveal that with small residual error between the actual and predicted Qflow, the CNN-LSTM model outperforms all the benchmarked conventional AI models as well as ensemble models for all the time intervals. With 84% of Qflow prediction error below the range of 0.05 m3 s−1, CNN-LSTM demonstrates a better performance compared to 80% and 66% for LSTM and DNN, respectively. In summary, the results reveal that the proposed CNN-LSTM model based on the novel framework yields more accurate predictions. Thus, CNN-LSTM has significant practical value in Qflow prediction.
Contrasting structural complexity differentiate hunting strategy in an ambush apex predator
Authors: Říha Milan , Gjelland Karl Ø. , Děd Vilém , Eloranta Antti P. , Rabaneda-Bueno Ruben , Baktoft Henrik , Vejřík Lukáš , Vejříková Ivana , Draštík Vladislav , Šmejkal Marek , Holubová Michaela , Jůza Tomas , Rosten Carolyn , Sajdlová Zuzana , Økland Finn , Peterka Jiří
Published: September 2021

Structural complexity is known to influence prey behaviour, mortality and population structure, but the effects on predators have received less attention. We tested whether contrasting structural complexity in two newly colonised lakes (low structural complexity lake—LSC; high structural complexity—HSC) was associated with contrasting behaviour in an aquatic apex predator, Northern pike (Esox lucius; hereafter pike) present in the lakes. Behaviour of pike was studied with whole-lake acoustic telemetry tracking, supplemented by stable isotope analysis of pike prey utilization and survey fishing data on the prey fish community. Pike displayed increased activity, space use, individual growth as well as behavioural differentiation and spent more time in open waters in the LSC lake. Despite observed differences between lakes, stable isotopes analyses indicated a high dependency on littoral food sources in both lakes. We concluded that pike in the HSC lake displayed a behaviour consistent with a prevalent ambush predation behaviour, whereas the higher activity and larger space use in the LSC lake indicated a transition to more active search behaviour. It could lead to increased prey encounter and cause better growth in the LSC lake. Our study demonstrated how differences in structural complexity mediated prominent changes in the foraging behaviour of an apex predator, which in turn may have effects on the prey community.
Gravity-driven hydromagnetic flow of couple stress hybrid nanofluid with homogenous-heterogeneous reactions
Authors: Waseem Muhammad , Gul Taza , Khan Imran , Khan Arshad , Saeed Anwar , Ali Ishtiaq , Kumam Poom
Published: September 2021

This investigation describes the hydromagnetic flow of gravity-driven couple stress hybrid nanofluid past a heated plate. The carbon nanotubes (CNTs) are used to characterize the hybrid nanofluid. The heated plate is placed vertically with an application of homogenous-heterogeneous reactions to the assumed flow system. The homogeneous reaction governs by isothermal cubic autocatalytic kinetics while the heterogeneous reaction governs by the first order kinetics. For current study the couple stress hybrid nanofluid is presumed to be conducted electrically with impact of non-uniform magnetic effects. An appropriate set of dimensionless quantities has employed to governing equations and then has solved by homotopy analysis method. The influence of emerging parameters encountered in this work has discussed in detail with the help of graphs. In this study it has examined that, flow of fluid reduces with upsurge in magnetic parameter and volumetric concentrations, whereas thermal and concentration characteristics augment with increase in volumetric concentrations. Moreover, growth in Prandtl number leads to a reduction in thermal characteristics and growth in Schmidt number result a reduction in concentration profile. The impact of various emerging parameters has also studied numerically upon physical quantities. It has established that, with augmentation in values of buoyancy parameter there is a growth in the values of skin friction. A comparison has also carried out between current and established results with a fine agreement in both results.
Isolation and characterization of porcine macrophages and their inflammatory and fusion responses in different stiffness environments
Authors: Meli Vijaykumar S. , Donahue Ryan P. , Link Jarrett M. , Hu Jerry C. , Athanasiou Kyriacos A. , Liu Wendy F.
Published: September 2021

Evaluating the host immune response to biomaterials is an essential step in the development of medical devices and tissue engineering strategies.
Solution-based fabrication of mechanically transformative materials for implantable applications
Authors: Zhang Xinxin , Zhou Anwei , Hu Gaohua , Li Yanyan , Zhang Kuikui , Liu Bing , Ning Xinghai , Kong Desheng
Published: September 2021

A solution-based fabrication process for a gallium-based mechanically transformative indwelling needle is established featuring high stiffness under ambient conditions for facile insertion and compliant property inside the body for long-term implantation.
Extrusion-based 3D printed magnesium scaffolds with multifunctional MgF2and MgF2–CaP coatings
Authors: Dong J. , Tümer N. , Putra N. E. , Zhu J. , Li Y. , Leeflang M. A. , Taheri P. , Fratila-Apachitei L. E. , Mol J. M. C. , Zadpoor A. A. , Zhou J.
Published: September 2021

This study presents the first demonstration of extrusion-based 3D printed Mg scaffolds with satisfactory performances as a bone substitute.
N–H deprotonation of a diaminodialkoxido diborane(4) – a structural study on bifunctional Lewis acids/bases and their dimerisation to B(sp2)2B(sp3)2N2 six membered rings
Authors: Drescher Wiebke , Kleeberg Christian
Published: September 2021

The N–H deprotonation of the diaminodialkoxido diborane(4) pinB–Bdab (1) (pin: (OCMe2)2, dab: 1,2-(NH)2C6H4), is crucial for the electrophilic N-functionalisation towards unsymmetrical diborane(4) reagents.
Enhancing the interfacial stability of LiNi0.8Co0.15Al0.05O2 cathode materials by a surface-concentration gradient strategy
Authors: Zhou Xin'an , Zhang Feilong , Wang Chao , Fu Xiaolan , Wang Bo , Zhao Dongni , Wang Peng , Liang Wenbiao , Li Shiyou
Published: September 2021

Surface-concentration gradient LiNi0.8Co0.15Al0.05O2 displays better interfacial stability and improved electrochemical performances.
Synthesis of a series of M(ii) (M = Mn, Fe, Co) chloride complexes with both inter- and intra-ligand hydrogen bonding interactions
Authors: Leahy Clare A. , Drummond Michael J. , Vura-Weis Josh , Fout Alison R.
Published: September 2021

Hydrogen bonding networks are vital for metallo-enzymes to function; however, modeling these systems is non-trivial. The development of 1st-row transition metal chloride complexes with intramolecular hydrogen-bonding interactions are detailed herein.
Luminescence switching in polymerically confined carbon nanoparticles triggered by UV-light
Authors: Srivastava Indrajit , Moitra Parikshit , Sar Dinabandhu , Wang Kevin , Alafeef Maha , Scott John , Pan Dipanjan
Published: September 2021

Photo-caged carbon nanoparticles (CNPs) that are non-luminescent under typical microscopic illumination but can be activated by UV light have been synthesized in this work.
NaOTs-promoted transition metal-free C–N bond cleavage to form C–X (X = N, O, S) bonds
Authors: Zhang Yuqi , Ye Xiaojing , Liu Sicheng , Chen Wei , Majeed Irfan , Liu Tingting , Zhu Yulin , Zeng Zhuo
Published: September 2021

The multipurpose transition metal-free cleavage using NaOTs catalyzed various cross-coupling is reported. NaOTs demonstrated efficient C–N bond cleavage to construct new C–N, C–S, C–O, C–C bond products.
“Core-first” approach for the synthesis of star-shaped polyisoprenes with a branched core and isoprene catalyzed by half-sandwich scandium complexes
Authors: Yu Jialin , Niu Hui , Wang Yinran , Li Yang
Published: September 2021

Star-shaped polyisoprenes were synthesized by copolymerization of isoprene and branched homopolymer of dimethyl-di-2,4-pentadienyl-(E, E)-silane through “Core-first” approach catalyzed by half-sandwich scandium complex.
Understanding the effect of HF-based wet shallow etching on optical performance of reactive-ion-etched fused silica optics
Authors: Sun Laixi , Shao Ting , Zhou Xinda , Li Weihua , Li Fenfei , Ye Xin , Huang Jin , Chen Shufan , Li Bo , Yang Liming , Zheng Wanguo
Published: September 2021

The addition of NH4F to HF solution is important for producing a smooth fused silica surface with good laser damage resistance.
Reactive force fields for modeling oxidative degradation of organic matter in geological formations
Authors: Hur Jaewoong , Abousleiman Younane N. , Hull Katherine L. , Abdolhosseini Qomi Mohammad Javad
Published: September 2021

Oxidative degradations of hydrocarbons with ClOn− oxidizers (n = 1–4).
Formation mechanism of MnxCo3−xO4 yolk–shell structures
Authors: Chiang Chang-Yang , Zhou Wuzong
Published: September 2021

A formation mechanism of yolk–shell microspheres of Mn-rich spinel MnxCo3−xO4 is proposed based on the analyses of microstructures and local compositions.
Effects of graphene oxide size on curing kinetics of epoxy resin
Authors: Chen Xuebing , Jiang Weijiao , Hu Bo , Liang Zhiming , Zhang Yue , Kang Jian , Cao Ya , Xiang Ming
Published: September 2021

Effects of graphene oxide (GO) size on the curing kinetics of epoxy resin (EP).
Controllable growth of Cu–Bi co-doped ZnO nanospheres on cotton fabrics and a study on their photocatalytic performance in visible light
Authors: Cao Liuqi , Wang Liming , Xu Lihui , Shen Yong , Xie Mingrui , Hao Huimin
Published: September 2021

Cu–Bi co-doped ZnO nanospheres were obtained by adopting Bi and Cu to dope ZnO to improve their photocatalytic performance in the visible region.
Development of a framework to capture abstraction in physical chemistry problem solving
Authors: Karch Jessica M. , Sevian Hannah
Published: September 2021

Productive problem solving, concept construction, and sense making occur through the core process of abstraction. Although the capacity for domain-general abstraction is developed at a young age, the role of abstraction in increasingly complex and disciplinary environments, such as those encountered in undergraduate STEM education, is not well understood. Undergraduate physical chemistry relies particularly heavily on abstraction because it uses many overlapping and imperfect mathematical models to represent and interpret phenomena occurring on multiple scales; however, studying and identifying abstraction in-the-moment in physical chemistry is challenging, because current conceptions of abstraction neglect the domain-specific features. This work uses an approach guided by informed grounded theory to develop a conceptual framework that makes abstraction in physical chemistry problem solving visible. Problem solving teaching interviews with individuals and pairs (n = 18) on thermodynamics and kinetics topics are analyzed using an abductive approach. The resulting Epistemic Actions of Abstraction framework characterizes eight epistemic actions along two dimensions: increasing abstractness relative to the context (concretizing, manipulating, restructuring, and generalizing) and nature of the object the action operates on (conceptual or symbolic). These actions are used to identify two types of abstraction: horizontal and vertical abstraction. We discuss how abstraction in problem solving is contextually dependent and implications this work has for problem solving in physical chemistry, as well as implications for physical chemistry instruction.
A combination of solid-state NMR and MD simulations reveals the binding mode of a rhomboid protease inhibitor
Authors: Bohg Claudia , Öster Carl , Utesch Tillmann , Bischoff Susanne , Lange Sascha , Shi Chaowei , Sun Han , Lange Adam
Published: September 2021

Proton-detected solid-state NMR in combination with molecular docking and molecular dynamics (MD) simulations allow the study of rhomboid protease inhibition under native-like conditions.
Biphasic electrochemical peptide synthesis
Authors: Nagahara Shingo , Okada Yohei , Kitano Yoshikazu , Chiba Kazuhiro
Published: September 2021

The large amount of waste derived from coupling reagents is a serious drawback of peptide synthesis from a green chemistry viewpoint.
Synergistic solar-powered water-electricity generation via rational integration of semitransparent photovoltaics and interfacial steam generators
Authors: Ji Qing , Li Na , Wang Shuxue , Li Shuai , Li Fangbin , Yu Liangmin , Murto Petri , Xu Xiaofeng
Published: September 2021

A solar-powered water-electricity generator is successfully constructed via rational integration of a semitransparent solar cell and an interfacial steam generator based on a monolithic and inverted design.
Maternal intermittent fasting during pregnancy: a translational research challenge for an important clinical scenario
Authors: Darmaun Dominique
Published: September 2021

In volume 135, issue 11 of Clinical Science, Alkhalefah et al. report that, in pregnant rats, repeated, cyclic fasting, mimicking the fasting experienced by observant Muslim pregnant women during Ramadan, alters placental amino acid transport and increases the incidence of low birth weight. Though Muslim women are exempt, many observe Ramadan: >500 million fetuses worldwide may be exposed to Ramadan fasting in each generation, and low birth weight increases the risk of developing chronic disease in the future adult. Several mechanisms, including altered circadian rhythm, maternal stress, undernutrition or compensatory overeating at the breaking of fast, could, in theory, impact fetal growth during Ramadan. Limitations of the experimental model obviously prevent direct extrapolation to humans. Whether Ramadan fasting indeed affect fetal growth therefore remains unclear, as there is no clear-cut evidence from epidemiological studies. The paper illustrates the need to design further case-controlled studies in large cohorts of women who fasted at various stages of pregnancy, compared to appropriately matched women who did not fast, as well as more experimental studies focused on this issue of public health relevance.
Stock market prediction using deep learning algorithms
Authors: Mukherjee Somenath , Sadhukhan Bikash , Sarkar Nairita , Roy Debajyoti , De Soumil
Published: September 2021

The Stock Market is one of the most active research areas, and predicting its nature is an epic necessity nowadays. Predicting the Stock Market is quite challenging, and it requires intensive study of the pattern of data. Specific statistical models and artificially intelligent algorithms are needed to meet this challenge and arrive at an appropriate solution. Various machine learning and deep learning algorithms can make a firm prediction with minimised error possibilities. The Artificial Neural Network (ANN) or Deep Feed‐forward Neural Network and the Convolutional Neural Network (CNN) are the two network models that have been used extensively to predict the stock market prices. The models have been used to predict upcoming days' data values from the last few days' data values. This process keeps on repeating recursively as long as the dataset is valid. An endeavour has been taken to optimise this prediction using deep learning, and it has given substantial results. The ANN model achieved an accuracy of 97.66%, whereas the CNN model achieved an accuracy of 98.92%. The CNN model used 2‐D histograms generated out of the quantised dataset within a particular time frame, and prediction is made on that data. This approach has not been implemented earlier for the analysis of such datasets. As a case study, the model has been tested on the recent COVID‐19 pandemic, which caused a sudden downfall of the stock market. The results obtained from this study was decent enough as it produced an accuracy of 91%.
A dispatching strategy for electric vehicle aggregator combined price and incentive demand response
Authors: Hou Hui , Wang Yifan , Xie Changjun , Xiong Binyu , Zhang Qingyong , Huang Liang
Published: September 2021

Electric vehicles (EVs) have excellent demand response potential, but a single type of demand response is difficult to fully utilise the dispatching potential of EVs. To improve the utilisation of the demand response potential of EVs, this study proposes two kinds of dispatching strategies for electric vehicle aggregator (EVA) combined price‐based and incentive‐based demand response: long‐term contract strategy and short‐term contract strategy. The difference of the two strategies depends on the length of time for EV users to sign incentive agreements with EVA. The long‐term contract strategy assumes that some EV users sign a long‐term incentive agreement with the EVA. The short‐term contract strategy takes an EV charging process as the dispatching cycle. The objective of maximising revenues and minimising load fluctuation of EVA is optimised in two strategies. An improved multi‐objective particle swarm optimisation algorithm that combines region selection strategy and grouping strategy is used to solve the problem. The simulation results show that the two dispatching strategies can improve the comprehensive benefits of EVA as well as EV users. The two dispatching strategies can effectively improve the utilisation of dispatching potential of EVs.
Comparing the spatial and kinematic distribution of gas and young stars around the shell-like structure in the CMa OB1 association
Authors: Gregorio-Hetem J. , Lefloch B. , Hetem A. , Montmerle T. , Fernandes B. , Mendoza E. F. , De Simone M.
Published: September 2021

Context. The relationship between young stellar clusters and their respective parental molecular clouds remains an open issue. Recent inquiries consider the similarities between substructures of clouds and clusters and whether they are a coincidence or, rather, an indication of a physical relationship. To address these issues, we studied the CMa OB1/R1 region, which shows evidence of a complex star formation history.

Aims. We obtained molecular cloud mapping with the IRAM-30 metre telescope to reveal the physical conditions of an unexplored side of the CMa region with the aim of comparing the morphology of the clouds to the distribution of young stellar objects (YSOs). We also studied the cloud kinematics in pursuit of gradients and jet signatures that could trace different star formation scenarios.

Methods. The YSOs were selected on the basis of astrometric data from Gaia EDR3 that characterize the moving groups. The distance of 1099−24+25 pc was obtained for the sample, based on the mean error-weighted parallax. Optical and near-infrared photometry was used to verify the evolutionary status and circumstellar characteristics of the YSOs.

Results. Among the selected candidates, we found 40 members associated with the cloud: 1 Class I, 11 Class II, and 28 Class III objects. Comparing the spatial distribution of the stellar population with the cores revealed by the 13CO map, we verified that peaks of emission coincide with the position of YSOs, confirming the association of these objects to their dense natal gas.

Conclusions. Our observations support the large-scale scenario of the CMa shell-like structure formation as a relic of successive supernova events.
Feasibility analysis for active near/far field acoustic pattern synthesis in free space and shallow water environments
Authors: Qi Chaoxian , Egarguin Neil Jerome A. , Onofrei Daniel , Chen Jiefu
Published: September 2021

In this paper, a detailed sensitivity and feasibility analysis of the active manipulation scheme for scalar Helmholtz fields proposed in our previous works, in both free space and constant-depth homogeneous ocean environments, is presented. We apply the method of moments (MoM) together with Tikhonov regularization with the Morozov discrepancy principle to investigate the effects of varying the problem parameters to the accuracy and feasibility of the proposed active field control strategy. We discuss the feasibility of the active scheme (with respect to power budget, control accuracy and process error) as a function of the frequency, the distance between the control region and the source, the mutual distance between the control regions, and the size of the control region. Process error is considered as well to investigate the possibility of an accurate active control in the presence of manufacturing or feeding noise. The numerical simulations show the accuracy of the active field control scheme and indicate some challenges and limitations for its physical implementation.
A hybrid high-order method for creeping flows of non-Newtonian fluids
Authors: Botti Michele , Castanon Quiroz Daniel , Di Pietro Daniele A. , Harnist André
Published: September 2021

In this paper, we design and analyze a Hybrid High-Order discretization method for the steady motion of non-Newtonian, incompressible fluids in the Stokes approximation of small velocities. The proposed method has several appealing features including the support of general meshes and high-order, unconditional inf-sup stability, and orders of convergence that match those obtained for scalar Leray–Lions problems. A complete well-posedness and convergence analysis of the method is carried out under new, general assumptions on the strain rate-shear stress law, which encompass several common examples such as the power-law and Carreau–Yasuda models. Numerical examples complete the exposition.
A novel Mg-Sn-Zn-Al-Mn magnesium alloy with superior corrosion properties
Authors: Ercetin Ali
Published: September 2021

The corrosion behaviors of the hot-pressed Mg-Sn-Zn-Al-Mn magnesium alloys with the addition of Al in different proportions have been investigated. Paraffin coating technique was applied to Mg powders before production. After debinding at 300 °C, the sintering process was applied at 610 °C under 50 MPa pressure for 70 min. All of the alloys were immersed in Hank’s solution for 10-days. The results indicated that the corrosion properties of the alloys were affected by the production method (hot pressing) and alloying element addition. After immersion, magnesium hydroxide (Mg(OH)2), hydroxyapatite (HA), and Mg-Al hydrotalcite structures were determined by the X-ray diffraction (XRD) analysis on the surfaces of Mg-Sn-Zn-Al-Mn alloys. The Mg-Al hydrotalcite protective layer was effective in preventing corrosion. Superior corrosion properties (weight loss: 1.2%, total volume of evolved H2 gas: 4 ml/cm2, corrosion rate: 0.39 mm/year) were obtained from TZAM5420 alloy (5 wt.%Sn, 4 wt.%Zn, 2 wt.%Al, 0.2 wt.%Mn).
A pseudospectral method for budget-constrained infinite horizon optimal control problems
Authors: Burtchen Angie , Lykina Valeriya , Pickenhain Sabine
Published: September 2021

In this paper a generalization of the indirect pseudo-spectral method, presented in [17], for the numerical solution of budget-constrained infinite horizon optimal control problems is presented. Consideration of the problem statement in the framework of weighted functional spaces allows to arrive at a good approximation for the initial value of the adjoint variable, which is inevitable for obtaining good numerical solutions. The presented method is illustrated by applying it to the budget-constrained linear-quadratic regulator model. The quality of approximate solutions is demonstrated by an example.
Multilevel augmented Lagrangian solvers for overconstrained contact formulations
Authors: Krause Rolf , Weiser Martin
Published: September 2021

Multigrid methods for two-body contact problems are mostly based on special mortar discretizations, nonlinear Gauss-Seidel solvers, and solution-adapted coarse grid spaces. Their high computational efficiency comes at the cost of a complex implementation and a nonsymmetric master-slave discretization of the nonpenetration condition. Here we investigate an alternative symmetric and overconstrained segment-to-segment contact formulation that allows for a simple implementation based on standard multigrid and a symmetric treatment of contact boundaries, but leads to nonunique multipliers. For the solution of the arising quadratic programs, we propose augmented Lagrangian multigrid with overlapping block Gauss-Seidel smoothers. Approximation and convergence properties are studied numerically at standard test problems.
Sehr geehrte Herausgeber,
Authors: Wiebrecht Axel , von Hasselbach Yumiko
Published: September 2021

die Zeitschrift für Phytotherapie Nr. 2/2021 hat sich
dankenswerterweise kritisch mit Nahrungsergänzungsmitteln
auseinandergesetzt, deren Qualitätsaussagen mitunter einem Betrug am
Verbraucher gleichkommen oder deren pharmakologische Wirkungen einen Status als
Nahrungsmittel eigentlich ausschließen. Wir möchten darauf
hinweisen, dass auch hochgradig toxische Arzneipflanzenextrakte als
Nahrungsergänzungsmittel angeboten werden.
COVID-19: Risks, Complications, and Monitoring in Patients on Clozapine
Authors: Veerman Selene R. T. , Bogers Jan P. A. M. , Cohen Dan , Schulte Peter F. J.
Published: September 2021

The Dutch Clozapine Collaboration Group is frequently asked for advice about the management of clozapine-treated patients when infected with or vaccinated against SARS-CoV-2. We provide state of the art information about the risks of SARS-CoV-2 infection for patients on clozapine and we give advice on measures to be taken, especially in regard to the monitoring of clozapine plasma levels, WBC count and differentiation during COVID-19 and after vaccination. We present an overview of relevant editorials, observational studies, and case studies, in which COVID-19 was reported in patients on clozapine. Patients using clozapine may have a higher risk of infection than patients with schizophrenia spectrum disorders (SSD) using other antipsychotics. SARS-CoV-2 infection can result in a dangerous increase of clozapine plasma levels, and granulocytopenia and lymphocytopenia (generally mild and short-term) may also occur, usually not as a result of clozapine treatment. Clozapine intoxication, pneumonia and delirium are the main complications of COVID-19 in patients on clozapine. In order to prevent clozapine intoxication, reduction of the original dose by half is generally recommended in clozapine users who contract COVID-19. When a cytokine storm is suspected in an advanced stage of COVID-19, reduction by three quarters seems more appropriate. If COVID-19 patients on clozapine develop granulocytopenia, SARS-CoV-2, rather than clozapine, should be considered as the cause. Schizophrenia patients in general and clozapine users in particular belong to a high-risk group that warrants early vaccination on a medical indication.