bluuebunny/crossref_metadata_2025 huggingface dataset:
Finding stable multi-component materials by combining cluster expansion and crystal structure predictions
Authors: Carlsson Adam , Rosen Johanna , Dahlqvist Martin
Published: February 2023

A desired prerequisite when performing a quantum mechanical calculation is to have an initial idea of the atomic positions within an approximate crystal structure. The atomic positions combined should result in a system located in, or close to, an energy minimum. However, designing low-energy structures may be a challenging task when prior knowledge is scarce, specifically for large multi-component systems where the degrees of freedom are close to infinite. In this paper, we propose a method for identification of low-energy crystal structures within multi-component systems by combining cluster expansion and crystal structure predictions with density-functional theory calculations. Crystal structure prediction searches are applied to the Mo2AlB2 and Sc2AlB2 ternary systems to identify candidate structures, which are subsequently used to explore the quaternary (pseudo-binary) (MoxSc1–x)2AlB2 system through the cluster expansion formalism utilizing the ground-state search approach. Furthermore, we show that utilizing low-energy structures found within the cluster expansion ground-state search as seed structures within crystal structure predictions of (MoxSc1–x)2AlB2 can significantly reduce the computational demands. With this combined approach, we not only correctly identified the recently discovered Mo4/3Sc2/3AlB2i-MAB phase, comprised of in-plane chemical ordering of Mo and Sc and with Al in a Kagomé lattice, but also predict additional low-energy structures at various concentrations. This result demonstrates that combining crystal structure prediction with cluster expansion provides a path for identifying low-energy crystal structures in multi-component systems by employing the strengths from both frameworks.
Key recommendations for primary care from the 2022 Global Initiative for Asthma (GINA) update
Authors: Levy Mark L. , Bacharier Leonard B. , Bateman Eric , Boulet Louis-Philippe , Brightling Chris , Buhl Roland , Brusselle Guy , Cruz Alvaro A. , Drazen Jeffrey M. , Duijts Liesbeth , Fleming Louise , Inoue Hiromasa , Ko Fanny W. S. , Krishnan Jerry A. , Mortimer Kevin , Pitrez Paulo M. , Sheikh Aziz , Yorgancıoğlu Arzu , Reddel Helen K.
Published: February 2023

The Global Initiative for Asthma (GINA) was established in 1993 by the World Health Organization and the US National Heart Lung and Blood Institute to improve asthma awareness, prevention and management worldwide. GINA develops and publishes evidence-based, annually updated resources for clinicians. GINA guidance is adopted by national asthma guidelines in many countries, adapted to fit local healthcare systems, practices, and resource availability. GINA is independent of industry, funded by the sale and licensing of its materials. This review summarizes key practical guidance for primary care from the 2022 GINA strategy report. It provides guidance on confirming the diagnosis of asthma using spirometry or peak expiratory flow. GINA recommends that all adults, adolescents and most children with asthma should receive inhaled corticosteroid (ICS)-containing therapy to reduce the risk of severe exacerbations, either taken regularly, or (for adults and adolescents with “mild” asthma) as combination ICS–formoterol taken as needed for symptom relief. For patients with moderate–severe asthma, the preferred regimen is maintenance-and-reliever therapy (MART) with ICS–formoterol. Asthma treatment is not “one size fits all”; GINA recommends individualized assessment, adjustment, and review of treatment. As many patients with difficult-to-treat or severe asthma are not referred early for specialist review, we provide updated guidance for primary care on diagnosis, further investigation, optimization and treatment of severe asthma across secondary and tertiary care. While the GINA strategy has global relevance, we recognize that there are special considerations for its adoption in low- and middle-income countries, particularly the current poor access to inhaled medications.
Effects of adjuvants in a rabies-vectored Ebola virus vaccine on protection from surrogate challenge
Authors: Yankowski Catherine , Kurup Drishya , Wirblich Christoph , Schnell Matthias J.
Published: February 2023

Ebola virus is the primary contributor to the global threat of filovirus severe hemorrhagic fever, and Ebola virus disease has a case fatality rate of 50–90%. An inactivated, bivalent filovirus/rabies virus vaccine, FILORAB1, consists of recombinant rabies virus virions expressing the Ebola virus glycoprotein. FILORAB1 is immunogenic and protective from Ebola virus challenge in mice and non-human primates, and protection is enhanced when formulated with toll-like receptor 4 agonist Glucopyranosyl lipid adjuvant (GLA) in a squalene oil-in-water emulsion (SE). Through an adjuvant comparison in mice, we demonstrate that GLA-SE improves FILORAB1 efficacy by activating the innate immune system and shaping a Th1-biased adaptive immune response. GLA-SE adjuvanted mice and those adjuvanted with the SE component are better protected from surrogate challenge, while Th2 alum adjuvanted mice are not. Additionally, the immune response to FILORAB1 is long-lasting, as exhibited by highly-maintained serum antibody titers and long-lived cells in the spleen and bone marrow.
Characteristics of human papillomavirus infection among females and the genetic variations of HPV18 and HPV58 in Henan province, China
Authors: Wang Ying , Han Shuizhong , Wang Xiaochuan , Song Shuya , Wang Xiuli
Published: February 2023

The present study aims to investigate the genotype distribution of Human papillomavirus (HPV) and variations of HPV18 and HPV58 infection among 6538 females in Luoyang city during 2019–2021. The overall positive rate of females with HPV infection was 12.34%, with 9.74% were infected with single HPV and 2.60% with multiple HPVs. The prevalent rate of high-risk HPV (HR-HPV) was 9.85% and the top five HR-HPV genotypes were HPV52 (1.94%), HPV16 (1.93%), HPV58 (1.48%), HPV51 (1.02%) and HPVV39 (0.99%). Two peaks of HPV infections rates were observed in females aged ≤ 20 and 61–65 years old. To characterize mutations, 39 HPV18 and 56 HPV58 L1, E6 and E7 genes were sequenced and submitted to GenBank. In the HPV18 E6-E7-L1 sequences, 38 nucleotides changes were observed with 10/38 were non-synonymous mutations (5 in E6 gene, 1 in E7 gene and 4 in L1 gene). In the HPV58 E6-E7-L1 sequences, 53 nucleotides changes were observed with 23/53 were non-synonymous mutations (3 in E6 gene, 5 in E7 gene and 15 in L1 gene). Phylogenetic analysis based on L1 gene showed that 92.3% (36/39) of HPV18 isolates fell into sublineage A1 and 7.7% (3/39) belonged to A5. For HPV58, 75.0% (42/56) isolates belonged to sublineage A1 and 25.0% (14/56) were sublineage A2. There was no association between amino mutation and cervical lesions. The present study provides basic information about the distribution, genotypes and variations of HPV among females population in Luoyang city, which would assist in the formulation of HPV screening and vaccination programs and preventive strategies for HPV-attributable cancer in this region.
Using machine learning on clinical data to identify unexpected patterns in groups of COVID-19 patients
Authors: Cowley Hannah Paris , Robinette Michael S. , Matelsky Jordan K. , Xenes Daniel , Kashyap Aparajita , Ibrahim Nabeela F. , Robinson Matthew L. , Zeger Scott , Garibaldi Brian T. , Gray-Roncal William
Published: February 2023

As clinicians are faced with a deluge of clinical data, data science can play an important role in highlighting key features driving patient outcomes, aiding in the development of new clinical hypotheses. Insight derived from machine learning can serve as a clinical support tool by connecting care providers with reliable results from big data analysis that identify previously undetected clinical patterns. In this work, we show an example of collaboration between clinicians and data scientists during the COVID-19 pandemic, identifying sub-groups of COVID-19 patients with unanticipated outcomes or who are high-risk for severe disease or death. We apply a random forest classifier model to predict adverse patient outcomes early in the disease course, and we connect our classification results to unsupervised clustering of patient features that may underpin patient risk. The paradigm for using data science for hypothesis generation and clinical decision support, as well as our triaged classification approach and unsupervised clustering methods to determine patient cohorts, are applicable to driving rapid hypothesis generation and iteration in a variety of clinical challenges, including future public health crises.
Deep learning and data fusion to estimate surface soil moisture from multi-sensor satellite images
Authors: Singh Abhilash , Gaurav Kumar
Published: February 2023

We propose a new architecture based on a fully connected feed-forward Artificial Neural Network (ANN) model to estimate surface soil moisture from satellite images on a large alluvial fan of the Kosi River in the Himalayan Foreland. We have extracted nine different features from Sentinel-1 (dual-polarised radar backscatter), Sentinel-2 (red and near-infrared bands), and Shuttle Radar Topographic Mission (digital elevation model) satellite products by leveraging the linear data fusion and graphical indicators. We performed a feature importance analysis by using the regression ensemble tree approach and also feature sensitivity to evaluate the impact of each feature on the response variable. For training and assessing the model performance, we conducted two field campaigns on the Kosi Fan in December 11–19, 2019 and March 01–06, 2022. We used a calibrated TDR probe to measure surface soil moisture at 224 different locations distributed throughout the fan surface. We used input features to train, validate, and test the performance of the feed-forward ANN model in a 60:10:30 ratio, respectively. We compared the performance of ANN model with ten different machine learning algorithms [i.e., Generalised Regression Neural Network (GRNN), Radial Basis Network (RBN), Exact RBN (ERBN), Gaussian Process Regression (GPR), Support Vector Regression (SVR), Random Forest (RF), Boosting Ensemble Learning (Boosting EL), Recurrent Neural Network (RNN), Binary Decision Tree (BDT), and Automated Machine Learning (AutoML)]. We observed that the ANN model accurately predicts the soil moisture and outperforms all the benchmark algorithms with correlation coefficient (R = 0.80), Root Mean Square Error (RMSE = 0.040$$\mathrm {m^3/m^3}$$m3/m3), and bias = 0.004$$\mathrm {m^3/m^3}$$m3/m3. Finally, for an unbiased and robust conclusion, we performed spatial distribution analysis by creating thirty different sets of training-validation-testing datasets. We observed that the performance remains consistent in all thirty scenarios. The outcomes of this study will foster new and existing applications of soil moisture.
Probabilistic sea level rise flood projections using a localized ocean reference surface
Authors: Paoa Noah , Fletcher Charles H. , Anderson Tiffany R. , Coffman Makena , Habel Shellie
Published: February 2023

Projecting sea level rise (SLR) impacts requires defining ocean surface variability as a source of uncertainty. We analyze ocean surface height data from a Regional Ocean Modeling System reanalysis to produce an ocean reference surface (ORS) as a proxy for the local mean higher high water. This method allows incorporation of ocean surface level uncertainty into bathtub modeling and generation of probability-based projections of SLR-induced flooding. For demonstration, we model the NOAA Intermediate, Intermediate-high and High regional SLR scenarios at three locations on the island of Oʻahu, Hawai’i. We compare 80% probability-based flood projections generated using our approach to those generated using the Tidal Constituents and Residual Interpolation (TCARI) method. TCARI is the predecessor of VDatum, the standard method used by NOAA available only for the continental U.S., Puerto Rico, and U.S. Virgin Islands. For validation, ORS pixel values representing the Honolulu tide gauge location are compared to tide gauge observations. The more realistic distribution of daily higher high water provided by ORS improves projections of SLR-induced flooding for locations where VDatum is not available. We highlight the importance of uncertainty and user-defined probability in identifying locations of flooding and pathways for additional sources of flooding.
Universal power-law of terahertz optical properties of borosilicate, tellurite, and chalcogenide glass families
Authors: Tostanoski Nicholas J. , Sundaram S. K.
Published: February 2023

Terahertz (THz) time-domain spectroscopy (TDS, THz-TDS) was used to measure THz optical properties, i.e., refractive indices and absorption coefficients, of borosilicate, tellurite, and chalcogenide glass families. We observe that the THz optical properties depend on glass compositions. THz refractive indices recorded an increasing trend from borosilicate to chalcogenide and to tellurite glass families. Our results demonstrate the ability to select a glass family, system, and composition to target THz optical properties for potential use in THz optical and photonic applications. We report K and β fitting parameters for the power-law model used to describe these properties and show how it can be universally applied to several glass families.
Direct formation of carbon nanotube wiring with controlled electrical resistance on plastic films
Authors: Komatsu Hiroaki , Matsunami Takahiro , Sugita Yosuke , Ikuno Takashi
Published: February 2023

We have developed a simple method to fabricate multi-walled carbon nanotube (MWNT) wiring on a plastic film at room temperature under atmosphere pressure. By irradiating a MWNT thin film coated on a polypropylene (PP) film with a laser, a conductive wiring made of a composite of MWNT and PP can be directly fabricated on the PP film. The resistance of MWNT wiring fabricated using this method were ranging from 0.789 to 114 kΩ/cm. By changing the scanning speed of laser, we could fabricate various regions with different resistances per unit length even within a single wiring. The formation mechanism of the MWNT wiring with tunable resistance was discussed from both experimental results, such as microscopic structural observation using cross-sectional scanning electron microscopy and microscopic Raman imaging, and simulation results, such as heat conduction in the film during local laser heating. The results suggest that the MWNT wiring was formed by PP diffusion in MWNT at high temperature. We also demonstrated that excess MWNTs that were not used for wiring could be recovered and used to fabricate new wirings. This method could be utilized to realize all-carbon devices such as light-weight flexible sensors, energy conversion devices, and energy storage devices.
AlphaFold2 reveals commonalities and novelties in protein structure space for 21 model organisms
Authors: Bordin Nicola , Sillitoe Ian , Nallapareddy Vamsi , Rauer Clemens , Lam Su Datt , Waman Vaishali P. , Sen Neeladri , Heinzinger Michael , Littmann Maria , Kim Stephanie , Velankar Sameer , Steinegger Martin , Rost Burkhard , Orengo Christine
Published: February 2023

Deep-learning (DL) methods like DeepMind’s AlphaFold2 (AF2) have led to substantial improvements in protein structure prediction. We analyse confident AF2 models from 21 model organisms using a new classification protocol (CATH-Assign) which exploits novel DL methods for structural comparison and classification. Of ~370,000 confident models, 92% can be assigned to 3253 superfamilies in our CATH domain superfamily classification. The remaining cluster into 2367 putative novel superfamilies. Detailed manual analysis on 618 of these, having at least one human relative, reveal extremely remote homologies and further unusual features. Only 25 novel superfamilies could be confirmed. Although most models map to existing superfamilies, AF2 domains expand CATH by 67% and increases the number of unique ‘global’ folds by 36% and will provide valuable insights on structure function relationships. CATH-Assign will harness the huge expansion in structural data provided by DeepMind to rationalise evolutionary changes driving functional divergence.
Financial incentives often fail to reconcile agricultural productivity and pro-conservation behavior
Authors: Bell Andrew Reid , Rakotonarivo O. Sarobidy , Bhargava Apurva , Duthie A. Bradley , Zhang Wei , Sargent Rebecca , Lewis Amy R. , Kipchumba Adams
Published: February 2023

Paying resource users to preserve features of their environment could in theory better align production and conservation goals. We show, however, that across a range of conservation dilemmas, they might not. We conduct a synthesis of dynamic games experiments built around collective action dilemmas in conservation, played across Europe, Africa, and Asia. We find, across this range of dilemmas, that while payments can encourage pro-conservation behavior, they often fail to capitalize on the potential for jointly improving productive and environmental outcomes, highlighting the more nuanced challenge of reconciling livelihoods with conservation goals. We further find production (yield) and the joint production-environment product (i.e., a measure of agricultural production multiplied by a measure of pro-conservation practice) are better preserved in groups that are more educated, more gender diverse and that better represent women. We discuss how the design of incentive programs can better align livelihood and environment goals.
Multiply charged ion profiles in the UHPLC-HRMS analysis of palytoxin analogues from Ostreopsis cf. ovata blooms
Authors: Medina-Pérez Noemí Inmaculada , Santos Francisco Javier , Berdalet Elisa , Moyano Encarnación
Published: February 2023

The study addresses some challenges related to the chemical complexity of palytoxin analogues that affect their quantification by UHPLC-HRMS.
A highly robust cluster-based indium(iii)–organic framework with efficient catalytic activity in cycloaddition of CO2 and Knoevenagel condensation
Authors: Lv Hongxiao , Fan Liming , Hu Tuoping , Jiao Chenxu , Zhang Xiutang
Published: February 2023

The exquisite combination of [In4(μ3-OH)2(COO)10(DMF)(H2O)2] clusters and H5CPDD generated a highly robust nanoporous MOF with high catalytic performance in the cycloaddition reaction of epoxides with CO2 and Knoevenagel condensation.
Assessment of the gastrointestinal fate of bacterial nanocellulose and its toxicological effects after repeated-dose oral administration
Authors: Rodrigues Ana Cristina , Costa Lígia , Silva-Carvalho Ricardo , Mota Renato , Duarte-Silva Sara , Teixeira-Castro Andreia , Lamas Nuno , Oliveira Gonçalo N. P. , Wan Yizao , Dourado Fernando , Gama Miguel
Published: February 2023

The gastrointestinal fate of Bacterial NanoCellulose (BNC) was analysed, in particular attempting to clarify whether any absorption occurs. Novel insights assuring the safety of this material for food applications and human consumption are provided.
The role of cationic defects in boosted lattice oxygen activation during toluene total oxidation over nano-structured CoMnOx spinel
Authors: Wang Wei , Huang Yu , Rao Yongfang , Li Rong , Lee Shuncheng , Wang Chuanyi , Cao Junji
Published: February 2023

This study firstly revealed that toluene oxidation activity can be considerably improved by cationic defects rather than oxygen defects over nano-structured CoMnOx.
Improved thermoelectric properties in n-type polycrystalline SnSe0.95 by PbCl2 doping
Authors: Zhang Xin , Cai Jianfeng , Tan Xiaojian , Zhuang Shuai , Huang Wenjie , Zhang Zongwei , Hu Haoyang , Wu Jiehua , Liu Guo-Qiang , Jiang Jun
Published: February 2023

PbCl2 doping effectively improves the ZT value of n-type SnSe0.95 by boosting the carrier concentration and suppressing the lattice thermal conductivity.
Oxazolidinones as versatile scaffolds in medicinal chemistry
Authors: Fernandes Guilherme Felipe Santos , Scarim Cauê Benito , Kim Seong-Heun , Wu Jingyue , Castagnolo Daniele
Published: February 2023

Oxazolidinone is a five-member heterocyclic ring with several biological applications in medicinal chemistry.
In silicostudy of the binding of daunomycin and phenylalanine transfer RNA: probe molecular recognition for structure-based drug design
Authors: Wu Gonghao , Li Jipeng , Yang Jianxin , Xiao Xingqing
Published: February 2023

Structure-based design of drugs targeting RNAs relies on a systematic study of the molecular-level recognition mechanismviacomputational modelling and simulations.
Zr-containing UiO-66 metal–organic frameworks as efficient heterogeneous catalysts for glycerol valorization: synthesis of hyacinth and other glyceryl acetal fragrances
Authors: Rapeyko A. , Díaz Infante J. C. , Llabrés i Xamena F. X.
Published: February 2023

Zr-containing UiO-66 compounds are effective and reusable heterogeneous catalysts for glycerol valorization into glyceryl acetal fragrances.
Machine learning assisted identification of the matched energy level of materials for high open circuit voltage in binary organic solar cells
Authors: Wang Kuo , Guo Chaorong , Li Zhennan , Zhang Rui , Feng Zhimin , Fang Gengkun , Huang Di , Liang Jiaojiao , Zhao Ling , Li Zicha
Published: February 2023

The effects of the materials' energy levels on the Voc in binary OSCs are analyzed and the energy level matching strategy of materials for high Voc is delivered by machine learning. Experimental results verify the reliability of this machine learning approach.
Core–shell GaN/AlGaN nanowires grown by selective area epitaxy
Authors: Adhikari Sonachand , Kremer Felipe , Lysevych Mykhaylo , Jagadish Chennupati , Tan Hark Hoe
Published: February 2023

SEM image of an array of GaN/AlGaN core–shell nanowires and cathodoluminescence from the AlGaN MQWs incorporated in the nanowire sidewalls (pseudo-colored).
Synthesis of 3-selanyl-isoflavones from 2-hydroxyphenyl enaminones using trichloroisocyanuric acid (TCCA): a sustainable approach
Authors: Doerner Carlos V. , Neto José S. S. , Cabreira Climei R. , Saba Sumbal , Sandjo Louis P. , Rafique Jamal , Braga Antonio L. , de Assis Francisco F.
Published: February 2023

We hereby present an original and sustainable synthetic methodology for the synthesis of 3-selanyl-isoflavones from 2-hydroxyphenyl enaminones and diorganoyl diselenides.
Solvent controlled 2D structures of bottom-up fabricated nanoparticle superlattices
Authors: Erik Beck E. , Weimer Agnes , Feld Artur , Vonk Vedran , Noei Heshmat , Lott Dieter , Jeromin Arno , Kulkarni Satishkumar , Giuntini Diletta , Plunkett Alexander , Domènech Berta , Schneider Gerold A. , Vossmeyer Tobias , Weller Horst , Keller Thomas F. , Stierle Andreas
Published: February 2023

Spin-coating is suitable to grow 2D supercrystalline nanoparticle lattices and the lattice type can be changed by using different solvents.
Tuning heterogeneous ion-radiation damage by composition in NixFe1−x binary single crystals
Authors: Wyszkowska E. , Mieszczynski C. , Kurpaska Ł. , Azarov A. , Jóźwik I. , Kosińska A. , Chromiński W. , Diduszko R. , Huo W. Y. , Cieślik I. , Jagielski J.
Published: February 2023

Radiation-induced heterogeneous damage is the single largest source of failures seen in structural components in nuclear power reactors.
Diyne-steered switchable regioselectivity in cobalt(ii)-catalysed C(sp2)–H activation of amides with unsymmetrical 1,3-diynes
Authors: Dhillon Prakriti , Anaspure Prasad , Wiklander Jesper G. , Kathiravan Subban , Nicholls Ian A.
Published: February 2023

A cobalt-catalysed C–H activation of bidentate amides with unsymmetrical 1,3-diynes is reported, in which the regioselectivity of the annulation can be switched by the choice of the diyne alkoxy substituent bulk.
β-(C3H7N6)2Cl2·H2O and (C3H7N6)F·H2O: two UV birefringent crystals induced by uniformly aligned structural groups
Authors: Shen Yaoguo , Ma Liang , Dong Guofa , Yu Hualiang , Luo Junhua
Published: February 2023

Two metal-free compounds exhibit giant birefringence with a perfect balance between the orientation and spatial density of π-conjugated planar [C3H7N6]+groups.
[C5H12N]2SnBr6: a lead-free phase transition compound with switchable quadratic nonlinear optical properties
Authors: Hu Xinxin , Xu Haojie , Guo Wuqian , Han Shiguo , Liu Yi , Ma Yu , Fan Qingshun , Luo Junhua , Sun Zhihua
Published: February 2023

We reported a lead-free phase transition compound that enables reversible switching of quadratic nonlinear optical properties.
Phonon confinement and particle size effect on the low-frequency Raman mode of aurivillius phase Bi4Ti3O12 powders
Authors: Amaechi Ifeanyichukwu C. , Ruediger Andreas , Pignolet Alain
Published: February 2023

Both Raman shift, ω ∝ x−0.73, and linewidth, Γ ∝ x−0.38, exhibit a power law dependence on the particle size. The particle size-dependent lattice constant contributed to satisfactory explanation of the Raman shift.
Dosimetric and spectroscopic study of LiMgPO4 doped with Tm3+ and Er3+
Authors: Guo Jingyuan , Jian Chenxi , Zeng Caixing , Xiong Zhengye , Wang Luyan , Zhou Dongcui
Published: February 2023

A novel olivine type phosphate dosimetric material doped with Tm and Er with excellent TL and OSL properties.
Synthesis of an ethylene diamine modified tannin polymer and recovery of gold(iii) ions from electronic wastes
Authors: Parlar Engin Deniz , Özten Özge , Kızılaslan Abdulkadir , Can Mustafa
Published: February 2023

Recycling of precious metals in electronic waste, especially gold, is important because of the high amount of ore grade. This study focuses on the usability of tannins, a natural and economical polyphenol, in gold recycling.
Constructing spike-like energy band alignment at the heterointerface in highly efficient perovskite solar cells
Authors: Wang Runtao , Xie Lin , Wu Tai , Ge Chenghao , Hua Yong
Published: February 2023

A moderate spike-like electric field at the perovskite film and HTL interface improves device performance by the rapid charge-carrier injection and reduction in charge recombination.
Suppressing the initial capacity fade in Li-rich Li5FeO4with anionic redox by partial Co substitution – a first-principles study
Authors: Augustine Anu Maria , Sudarsanan Vishnu , Ravindran P.
Published: February 2023

Partial Co substitution in the defect-antifluorite Li5FeO4at Fe sites with specific oxidation states and concentrations improves its electrochemical properties; suppresses voltage fade and exhibits simultaneous cationic and anionic redox.
Direct deoxygenation reaction of oxygenated model compounds by biomass pyrolysis on the Ni5P4(001) surface: a computational study
Authors: Elmutasim Omer , Polychronopoulou Kyriaki
Published: February 2023

The activity of nickel phosphides in hydrodeoxygenation reactions along with the preservation of the products aromaticity indicate that these catalysts possess exceptional surface affinity for the functional groups of the probe molecules of interest.
Impact of graphene oxide lateral dimensions on the properties of methacrylated gelatin nanocomposite hydrogels
Authors: Belmonte Diego , Mella Claudio , Sánchez-Sanhueza Gabriela , Opazo-Capurro Andrés , Aguilar-Bolados Héctor , Boury Bruno , Urbano Bruno F.
Published: February 2023

Lateral dimension of graphene oxide increases the modulus and bactericide properties of methacrylated gelatin nanocomposite hydrogels.
Photo-activated autophagy-associated tumour cell death by lysosome impairment based on manganese-doped graphene quantum dots
Authors: Liang Qingjng , Yu Feng , Cai Hao , Wu Xiaoyan , Ma Menghui , Li Zijian , Tedesco Antonio Claudio , Zhu Junfa , Xu Qian , Bi Hong
Published: February 2023

The novel Mn-doped graphene quantum dot nanoplatform induces autophagy-associated tumour cell death by lysosome impairment.
Elucidating the rate-determining step of ammonia decomposition on Ru-based catalysts using ab initio-grounded microkinetic modeling
Authors: Kulkarni Shekhar R. , Realpe Natalia , Yerrayya Attada , Velisoju Vijay Kumar , Sayas Salvador , Morlanes Natalia , Cerillo Jose , Katikaneni Sai P. , Paglieri Stephen N. , Solami Bandar , Gascon Jorge , Castaño Pedro
Published: February 2023

Decarbonizing the current energy system requires a shift toward renewable energy sources, among which ammonia is a remarkable hydrogen carrier.
Cu(i)-containing MOF as an efficient catalyst for the reactions of carbon dioxide and propargylic alcohols to form carbonates at room temperature
Authors: Li Yifan , Wei Zhenwei , Hu Jiayin , Deng Tianlong
Published: February 2023

A novel Cu(i)-containing metal organic framework named [CuI]-Cu-BTC was easily synthesized and used to catalyze the reactions of CO2 and propargylic alcohols under mild conditions.
Modeling future hydrogen supply chains in the western United States under uncertainties: an optimization-based approach focusing on California as a hydrogen hub
Authors: Vijayakumar Vishnu , Jenn Alan , Ogden Joan
Published: February 2023

We investigate where, how, and when investments in hydrogen infrastructure is cost optimal for the Californian market. Impacts of establishing hydrogen hubs is analyzed together with the influence of sector coupling and renewable hydrogen policies.
Speech emotion recognition with artificial intelligence for contact tracing in the COVID‐19 pandemic
Authors: Pucci Francesco , Fedele Pasquale , Dimitri Giovanna Maria
Published: February 2023

If understanding sentiments is already a difficult task in human‐human communication, this becomes extremely challenging when a human‐computer interaction happens, as for instance in chatbot conversations. In this work, a machine learning neural network‐based Speech Emotion Recognition system is presented to perform emotion detection in a chatbot virtual assistant whose task was to perform contact tracing during the COVID‐19 pandemic. The system was tested on a novel dataset of audio samples, provided by the company Blu Pantheon, which developed virtual agents capable of autonomously performing contacts tracing for individuals positive to COVID‐19. The dataset provided was unlabelled for the emotions associated to the conversations. Therefore, the work was structured using a sort of transfer learning strategy. First, the model is trained using the labelled and publicly available Italian‐language dataset EMOVO Corpus. The accuracy achieved in testing phase reached 92%. To the best of their knowledge, thiswork represents the first example in the context of chatbot speech emotion recognition for contact tracing, shedding lights towards the importance of the use of such techniques in virtual assistants and chatbot conversational contexts for psychological human status assessment. The code of this work was publicly released at: https://github.com/fp1acm8/SER.
Galactic population synthesis of radioactive nucleosynthesis ejecta
Authors: Siegert Thomas , Pleintinger Moritz M. M. , Diehl Roland , Krause Martin G. H. , Greiner Jochen , Weinberger Christoph
Published: February 2023

Diffuseγ-ray line emission traces freshly produced radioisotopes in the interstellar gas, providing a unique perspective on the entire Galactic cycle of matter from nucleosynthesis in massive stars to their ejection and mixing in the interstellar medium (ISM). We aim to construct a model of nucleosynthesis ejecta on a galactic scale that is specifically tailored to complement the physically most important and empirically accessible features ofγ-ray measurements in the MeV range, in particular for decayγrays such as26Al,60Fe, or44Ti. Based on properties of massive star groups, we developed a Population SYnthesis COde (PSYCO), which can instantiate galaxy models quickly and based on many different parameter configurations, such as the star formation rate (SFR), density profiles, or stellar evolution models. As a result, we obtain model maps of nucleosynthesis ejecta in the Galaxy which incorporate the population synthesis calculations of individual massive star groups. Based on a variety of stellar evolution models, supernova (SN) explodabilities, and density distributions, we find that the measured26Al distribution from INTEGRAL/SPI can be explained by a Galaxy-wide population synthesis model with a SFR of 4–8M⊙yr−1and a spiral-arm-dominated density profile with a scale height of at least 700 pc. Our model requires that most massive stars indeed undergo a SN explosion. This corresponds to a SN rate in the Milky Way of 1.8–2.8 per century, with quasi-persistent26Al and60Fe masses of 1.2–2.4M⊙and 1–6M⊙, respectively. Comparing the simulated morphologies to SPI data suggests that a frequent merging of superbubbles may take place in the Galaxy, and that an unknown yet strong foreground emission at 1.8 MeV could be present.
Magnetic helicity and free magnetic energy as tools for probing eruptions in two differently evolving solar active regions
Authors: Liokati E. , Nindos A. , Georgoulis M. K.
Published: February 2023

Aims. We study the role of magnetic helicity and free magnetic energy in the initiation of eruptions in two differently evolving solar active regions (ARs).

Methods. Using vector magnetograms from the Helioseismic and Magnetic Imager on board the Solar Dynamics Observatory and a magnetic connectivity-based method, we calculate the instantaneous relative magnetic helicity and free magnetic energy budgets for several days in two ARs, AR11890 and AR11618, both with complex photospheric magnetic field configurations.

Results. The ARs produced several major eruptive flares while their photospheric magnetic field exhibited different evolutionary patterns: primarily flux decay in AR11890 and primarily flux emergence in AR11618. Throughout much of their evolution, both ARs featured substantial budgets of free magnetic energy and of both positive (right-handed) and negative (left-handed) helicity. In fact, the imbalance between the signed components of their helicity was as low as in the quiet Sun and their net helicity eventually changed sign 14−19 h after their last major flare. Despite this incoherence, the eruptions occurred at times of net helicity peaks that were co-temporal with peaks in the free magnetic energy. The percentage losses, associated with the eruptive flares, in the normalized free magnetic energy were significant, in the range of ∼10−60%. For the magnetic helicity, changes ranged from ∼25% to the removal of the entire excess helicity of the prevailing sign, leading a roughly zero net helicity, but with significant equal and opposite budgets of both helicity senses. Respective values ranged from (0.3 − 2)×1032 erg and (1.3 − 20)×1042 Mx2 for energy and helicity losses. The removal of the slowly varying background component of the free energy and helicity (either the net helicity or the prevailing signed component of helicity) time series revealed that all eruption-related peaks of both quantities exceeded the 2σ levels of their detrended time series above the removed background. There was no eruption when only one or none of these quantities exceeded its 2σ level.

Conclusions. Our results indicate that differently evolving ARs may produce major eruptive flares even when, in addition to the accumulation of significant free magnetic energy budgets, they accumulate large amounts of both left- and right-handed helicity without a strong dominance of one handedness over the other. In most cases, these excess budgets appear as localized peaks, co-temporal with the flare peaks, in the time series of free magnetic energy and helicity (and normalized values thereof). The corresponding normalized free magnetic energy and helicity losses can be very significant at certain times.
New analytical model of human body arm movements under various solicitations by the finite element analysis
Authors: Lifi Houda , Khrissi Salam , Nossir Naima , Lifi Mohamed , Hnawi Salma Kaotar , Tabbai Yassine , Zouhair Saida , Anoua Rania , Ait Ali Mustapha , Benkhouja Khalil
Published: February 2023

The movement of a human arm body is complex since it is composed of an assembly of elements in three-dimensional movement, thus, modeling this arm is required to write its various movements using systems of simple and convergent equations. Therefore, the finite element method is an essential method to write and analyze the different kinematic and dynamic movements of the arm. The position of stress, strains, velocity, and acceleration in the different limbs of the arm have been determined and analyzed. The applications of this topic may have a great importance in the field of biomechanics, especially when the material considered is of the isotropic or orthotropic type. Good comparisons were observed for both types of materials investigated in our research.
Semi-Markov model for the Kaplan preventive repair system for water turbines
Authors: Czyżewska Magda , Migawa Klaudiusz , Neubauer Andrzej , Martinod Ronald
Published: February 2023

The article presents a semi-Markovian model of a system of preventive repairs according to age, carried out in water power plants with the use of Kaplan turbines. In the case of the analyzed technical objects, the profit per unit of time is considered as a criterion for the considered function. On the basis of the adopted assumptions, formulas describing the criterion function were presented for the developed mathematical model, and then the conditions for the existence of the maximum of this function were formulated. The proposed method makes it possible to determine the optimal time for preventive repair of the water power plant under consideration. Theoretical considerations presented in the article are presented on the basis of a calculation example developed on the basis of estimated data obtained from a real Kaplan water turbine operation system.
Analysis of the changes impact in the construction of the vehicle exhaust silencer on the noise emission level
Authors: Furgal Szymon , Kałaczyński Tomasz , Łukasiewicz Marcin , Martinod Ronald
Published: February 2023

Each element of the exhaust system has a different function. The element that has the greatest impact on reducing the noise associated with exhaust gas discharge is the final silencer. The design of the final silencerr has a significant impact on vehicle noise. The paper presents the study of the impact of modifications of the final silencer with a construction other than the factory one on the noise emission level of the vehicle. The tests were carried out in accordance with the Polish standard PN-92/S-04051 regarding the permissible level of external noise of vehicles.
Vibration analysis of shot wheel in abrasive blasting
Authors: Liss Michał , Martynyuk Valeriy
Published: February 2023

Today, abrasive blasting is experiencing rapid development, due to two important factors. The first one is related to the introduction of the throwing wheel as an element that sets the granular media in motion directing them to the treated surface, while the second factor is related to the production of modern machining media. Together, these factors make blasting one of the most efficient mechanical surface preparation methods. Unfortunately, the high erosiveness of the abrasive stream, so appreciated in the process of preparing the treated surface, also contributes to significant wear of the elements in its immediate vicinity. The undertaken issues focus on the possibilities of classifying various states of the throwing wheel of a rotary machine tool based on the analysis of its dynamic properties.
Mathematical modelling of the effects of statins on the growth of necrotic core in atherosclerotic plaque
Authors: Lei Weirui , Hu Jiwen , Xie Yaqian , Liu Can , Chen Xuekun
Published: February 2023

A large necrotic core increases the risk of atherosclerotic plaque instability. Statins can delay the growth of necrotic core in plaques, but the kinetic mechanism of statins in slowing down the necrotic core has not yet been addressed in detail. In this paper, a mathematical model is governed by a system of advection-diffusion-reaction equations coupling of the porous nature of vessel wall is established and applied to illustrate the plaque growth with lipid-rich necrotic core (LRNC) with and without statins using finite element method. We study the influence of LRNC plaque growth for different drug concentrations at different time intervals. The results showed that the drug use at different time points has a significant impact on the treatment efficacy. Compared with short-term, low-dose treatment, early statin treatment with high dose showed more pronounced effects on reducing the low-density lipoprotein (LDL) cholesterol, decreasing the volume of necrotic core, changing the characteristics of plaques, and improving the plaque stability. The model is validated by comparing with the clinical data, and may be used to predict the progression of LRNC plaque and the effects of statin therapy.
Nowcasting geoelectric fields in Ireland using magnetotelluric transfer functions
Authors: Malone-Leigh John , Campanyà Joan , Gallagher Peter T. , Neukirch Maik , Hogg Colin , Hodgson Jim
Published: February 2023

Geomagnetically induced currents (GIC) driven by geoelectric fields pose a hazard to ground-based infrastructure, such as power grids and pipelines. Here, a new method is presented for modelling geoelectric fields in near real time, to provide valuable information to help mitigate the impact of GIC. The method uses magnetic field measurements from the Magnetometer Network of Ireland (MagIE; https://www.magie.ie), interpolates the geomagnetic field variations between magnetometers using spherical elementary current systems (SECS), and estimates the local electric field using a high-density (< 40 km) network of magnetotelluric transfer functions (MT-TF) encompassing the island. The model was optimised to work in near real time, with a correction curve applied to the geoelectric field time series. This approach was successfully validated with measured electric fields at four sites for a number of geomagnetic storms, providing accurate electric fields up to a 1-minute delay from real time, with high coherence (0.70 – 0.85) and signal-to-noise ratio (SNR; 3.2 – 6.5) relative to measured electric field validation time series. This was comparable to a standard non-real-time geoelectric field model (coherence = 0.80 − 0.89 and SNR = 4.0 − 7.0). The impact of galvanic distortion on the model was also briefly evaluated, with a galvanic distortion correction leading to a more homogeneous representation of the direction of the electric field, at a regional scale.
What Is the Microbiome? A Description of a Social Network
Authors: van Praagh J.B. , Havenga Klaas
Published: February 2023

The gut microbiome has coevolved with its hosts over the years, forming a complex and symbiotic relationship. It is formed by what we do, what we eat, where we live, and with whom we live. The microbiome is known to influence our health by training our immune system and providing nutrients for the human body. However, when the microbiome becomes out of balance and dysbiosis occurs, the microorganisms within can cause or contribute to diseases. This major influencer on our health is studied intensively, but it is unfortunately often overlooked by the surgeon and in surgical practice. Because of that, there is not much literature about the microbiome and its influence on surgical patients or procedures. However, there is evidence that it plays a major role, showing that it needs to be a topic of interest for the surgeon. This review is written to show the surgeon the importance of the microbiome and why it should be taken into consideration when preparing or treating patients.
The Effects of Monaural Stimulation on Frequency-Following Responses in Adults Who Can Sing in Tune and Those Who Cannot
Authors: Sanfins Milaine Dominici , Gielow Ingrid , Madazio Glaucya , Honorio Francine , Bordin Tatiana , Skarzynski Piotr Henryk , Skarzynska Magdalena Beata , Behlau Mara
Published: February 2023

Introduction Musicians have an advantage over non-musicians in detecting, perceiving, and processing nonverbal (i.e., environmental sounds, tones and others) and verbal sounds (i.e., consonant, vowel, phrases and others) as well as instrumental sounds. In contrast to the high skill of musicians, there is another group of people who are tone-deaf and have difficulty in distinguishing musical sounds or singing in tune. These sounds can originate in different ways, such as a musical instrument, orchestra, or the human voice.

Objective The objective of the present work is to study frequency-following responses (FFRs) in individuals who can sing in-tune and those who sing off-tune.

Methods Electrophysiological responses were recorded in 37 individuals divided in two groups: (i) control group (CG) with professional musicians, and (ii) experimental group (EG) with non-musicians.

Results There was homogeneity between the two groups regarding age and gender. The CG had more homogeneous responses in the latency of the FFRs waves when responses between the right and left ears were compared to those of the EG.

Conclusion This study showed that monaural stimulation (right or left) in an FFR test is useful for demonstrating impairment of speech perception in individuals who sing off tune. The response of the left ear appears to present more subtlety and reliability when identifying the coding of speech sound in individuals who sing off tune.
Cloacal Malformation with Associated Urethral Atresia
Authors: Al-Shamaileh Tamador , Tiusaba Laura , Jacobs Shimon Eric , Russell Teresa Lynn , Bokova Elizaveta , Pohl Hans G. , Varda Briony K. , Ho Christina , Feng Christina , Badillo Andrea , Levitt Marc A.
Published: February 2023

Introduction Cloacal malformations comprise a heterogeneous group of anomalies that are considered the most complex anorectal malformations (ARMs) in females. Precise evaluation to identify the unique anatomy prior to reconstruction with collaboration between colorectal surgeons, urologists, and gynecologists is vital. Here, we present a rare anatomical variation in a patient with a cloacal malformation which affected operative and postoperative management.

Case description A 6-year-old female with cloaca who underwent colostomy, vaginostomy, and vesicostomy as a newborn presented for reconstruction. Her VACTERL workup was negative except for an atretic right kidney. Her ARM index included the cloaca, a normal spine, and sacrum with a lateral sacral ratio of 0.7, predicting good potential for bowel continence. Cystoscopy through the vesicostomy showed a small bladder with normal ureteral orifices, and a closed bladder neck, with no identifiable urethra. A cloacagram showed an atretic common channel, a single small vagina, and a rectum below the pubococcygeal line. The patient underwent a posterior sagittal anorectovaginourethroplasty, vaginal patch using rectum, rectoplasty, and perineal body reconstruction. The urethra was not amenable to reconstruction, so the vesicostomy was preserved and a future Mitrofanoff was planned.

Conclusion Urethral atresia is a rare and challenging finding in cloaca patients, and a vesicostomy is needed to drain urine in the newborn period. Preoperative examination under anesthesia, cystoscopy, vaginoscopy, and cloacagram are crucial to identify the precise anatomy and to plan accordingly.