bluuebunny/crossref_metadata_2025 huggingface dataset:
Layered Green and Ampt Infiltration With Redistribution
Authors: La Follette Peter , Ogden Fred L. , Jan Ahmad
Published: April 2023

Numerical solution of the one‐dimensional Richards equation (RE) accurately partitions precipitation into infiltration and runoff in capillary dominated soils. However, its application sometimes requires significant computational effort and presents reliability challenges. The Green and Ampt (G&A) approach represents a conservative and efficient method to calculate one‐dimensional infiltration but is limited to deep, well drained, uniform, non‐layered soils for a single rainfall event. The original G&A model and subsequent advancements represent wetting fronts as discrete objects, rather than discretizing the model domain in space, yielding a computationally simpler model than the RE. This paper describes an extension of the G&A method into layered soils on a continuous basis that we call Layered Green and Ampt with Redistribution (LGAR). Assumptions employed in the derivation include: uniform soil hydraulic properties within layers, single‐valued capillary head at the interface between soil layers, and no influence of groundwater table on soil moisture. Wetting fronts advance due to the combined effects of gravity and wetting front capillary drive in a layered soil profile. Results of multi‐month continuous LGAR simulations of infiltration using forcing and soil hydraulic data from USDA SCAN sites are compared against infiltration calculated using the HYDRUS‐1D RE solver using standard metrics. The assumptions employed in deriving the LGAR method limit its application to situations where cumulative potential evapotranspiration is greater than cumulative precipitation, typical of arid or semi‐arid conditions. LGAR is a mass‐conservative, computationally efficient, reliable and reasonably accurate method for simulating infiltration over extended time periods compared to the numerical solution of the RE in layered soils in arid and semi‐arid regions.
Neural‐Network Parameterization of Subgrid Momentum Transport in the Atmosphere
Authors: Yuval Janni , O’Gorman Paul A.
Published: April 2023

Attempts to use machine learning to develop atmospheric parameterizations have mainly focused on subgrid effects on temperature and moisture, but subgrid momentum transport is also important in simulations of the atmospheric circulation. Here, we use neural networks to develop a subgrid momentum transport parameterization that learns from coarse‐grained output of a high‐resolution atmospheric simulation in an idealized aquaplanet domain. We show that substantial subgrid momentum transport occurs due to convection. The neural‐network parameterization has skill in predicting momentum fluxes associated with convection, although its skill for subgrid momentum fluxes is lower compared to subgrid energy and moisture fluxes. The parameterization conserves momentum, and when implemented in the same atmospheric model at coarse resolution it leads to stable simulations and tends to reduce wind biases, although it over‐corrects for one configuration tested. Overall, our results show that it is challenging to predict subgrid momentum fluxes and that machine‐learning momentum parameterization gives promising results.
From Planning to Implementation: Developing an ACE Screening Protocol in a Rural Integrated Primary Care Clinic Serving Latino Children
Authors: Rosado Javier I. , Reyes Elena , Montgomery Jordan , Wang Yuxia , Malloy Conor , Simpson-O’Reggio Anna M.
Published: April 2023

Objective:

The purpose of the study was to implement a comprehensive adverse childhood experiences (ACEs) screening protocol in a rural Integrated Primary Care Clinic serving Latino Children utilizing implementation science as a framework.

Methods:

The Exploration, Preparation, Implementation, Sustainment (EPIS) framework was utilized to guide and evaluate the implementation. There were 2,347 children who were screened with the developed protocol which included screening for ACEs, psychosocial problems, adolescent depression, and parental depression. Several implementation outcomes were collected and are reported, including a list of screening barriers and adaptations, a list of developed staff training, a clinician stakeholder survey and focus group, and a patient stakeholder survey.

Results:

Clinicians reported being satisfied with the protocol and indicated that screenings provided new clinical information, changed their clinical care and helped to inform the medical needs of patients. Barriers included inadequate time to complete screenings and over-screening for prevalent stressors in the community.

Conclusions:

Implementation science provides a reliable framework for the implementation of a comprehensive ACE screening process by identifying the necessary conditions for high-quality implementation. With the appropriate resources in place, screenings are possible and enhance patient care. More attention is needed to identify primary care interventions for ACEs.

Implications for Impact Statement

Implementation science provides models for implementation that can improve the uptake of ACE screenings in Pediatric Primary Care settings. Integrated Care presents a comprehensive interdisciplinary approach that aids in providing appropriate responses to positive screenings.
cmtj: Simulation package for analysis of multilayer spintronic devices
Authors: Mojsiejuk Jakub , Ziętek Sławomir , Grochot Krzysztof , Skowroński Witold , Stobiecki Tomasz
Published: April 2023

We present cmtj—a simulation package for large-scale macrospin analysis of multilayer spintronics devices. Apart from conventional simulations, such as magnetoresistance and magnetisation hysteresis loops, cmtj implements a mathematical model of dynamic experimental techniques commonly used for spintronics devices characterisation, for instance: spin diode ferromagnetic resonance, pulse-induced microwave magnetometry, or harmonic Hall voltage measurements. We find that macrospin simulations offer a satisfactory level of agreement, demonstrated by a variety of examples. As a unified simulation package, cmtj aims to accelerate wide-range parameter search in the process of optimising spintronics devices.
Laboratory studies of ship hull’s material degradation scenarios to optimize a cathodic protection modelling software
Authors: Minola Marie , Roche Virginie , Rouve Laure-Line , Pinaud Olivier , Chadebec Olivier , Nale Michaël , Goëau Cédric , Lepretre Jean-Claude
Published: April 2023

This work presents the experimental research carried out to optimize a current computational software “CorOns”, to obtain a better ship hull electrical signature modelling. Middle-term ageing (597 days) of anticorrosion paints, highlights the appearance of additional corrosion processes, despite an absence of visual defects. A specific model is proposed for an aged surface in seawater based on Electrochemical Impedance Spectroscopy (“EIS”) data analysis. We also investigate the impact of the interruption of cathodic protection on the corrosion process, with the objective of modelling the electrical signature in real conditions that could be encountered. These studies’ interruption of the cathodic protection during 24 h, do not seem to have an impact on the current densities. However, EIS studies, highlight that the protection interruptions damage the calcareous deposit, well-known for it is protective effect once formed.
An engineered HIV-1 Gag-based VLP displaying high antigen density induces strong antibody-dependent functional immune responses
Authors: Tarrés-Freixas Ferran , Aguilar-Gurrieri Carmen , Rodríguez de la Concepción María Luisa , Urrea Victor , Trinité Benjamin , Ortiz Raquel , Pradenas Edwards , Blanco Pau , Marfil Sílvia , Molinos-Albert Luis Manuel , Barajas Ana , Pons-Grífols Anna , Ávila-Nieto Carlos , Varela Ismael , Cervera Laura , Gutiérrez-Granados Sònia , Segura María Mercedes , Gòdia Francesc , Clotet Bonaventura , Carrillo Jorge , Blanco Julià
Published: April 2023

Antigen display on the surface of Virus-Like Particles (VLPs) improves immunogenicity compared to soluble proteins. We hypothesised that immune responses can be further improved by increasing the antigen density on the surface of VLPs. In this work, we report an HIV-1 Gag-based VLP platform engineered to maximise the presence of antigen on the VLP surface. An HIV-1 gp41-derived protein (Min), including the C-terminal part of gp41 and the transmembrane domain, was fused to HIV-1 Gag. This resulted in high-density MinGag-VLPs. These VLPs demonstrated to be highly immunogenic in animal models using either a homologous (VLP) or heterologous (DNA/VLP) vaccination regimen, with the latter yielding 10-fold higher anti-Gag and anti-Min antibody titres. Despite these strong humoral responses, immunisation with MinGag-VLPs did not induce neutralising antibodies. Nevertheless, antibodies were predominantly of an IgG2b/IgG2c profile and could efficiently bind CD16-2. Furthermore, we demonstrated that MinGag-VLP vaccination could mediate a functional effect and halt the progression of a Min-expressing tumour cell line in an in vivo mouse model.
Electrochemical synthesis of propylene from carbon dioxide on copper nanocrystals
Authors: Gao Jing , Bahmanpour Alimohammad , Kröcher Oliver , Zakeeruddin Shaik M. , Ren Dan , Grätzel Michael
Published: April 2023

The conversion of carbon dioxide to value-added products using renewable electricity would potentially help to address current climate concerns. The electrochemical reduction of carbon dioxide to propylene, a critical feedstock, requires multiple C–C coupling steps with the transfer of 18 electrons per propylene molecule, and hence is kinetically sluggish. Here we present the electrosynthesis of propylene from carbon dioxide on copper nanocrystals with a peak geometric current density of −5.5 mA cm−2. The metallic copper nanocrystals formed from CuCl precursor present preponderant Cu(100) and Cu(111) facets, likely to favour the adsorption of key *C1 and *C2 intermediates. Strikingly, the production rate of propylene drops substantially when carbon monoxide is used as the reactant. From the electrochemical reduction of isotope-labelled carbon dioxide mixed with carbon monoxide, we infer that the key step for propylene formation is probably the coupling between adsorbed/molecular carbon dioxide or carboxyl with the *C2 intermediates that are involved in the ethylene pathway.
Experimental characterization of de novo proteins and their unevolved random-sequence counterparts
Authors: Heames Brennen , Buchel Filip , Aubel Margaux , Tretyachenko Vyacheslav , Loginov Dmitry , Novák Petr , Lange Andreas , Bornberg-Bauer Erich , Hlouchová Klára
Published: April 2023

De novo gene emergence provides a route for new proteins to be formed from previously non-coding DNA. Proteins born in this way are considered random sequences and typically assumed to lack defined structure. While it remains unclear how likely a de novo protein is to assume a soluble and stable tertiary structure, intersecting evidence from random sequence and de novo-designed proteins suggests that native-like biophysical properties are abundant in sequence space. Taking putative de novo proteins identified in human and fly, we experimentally characterize a library of these sequences to assess their solubility and structure propensity. We compare this library to a set of synthetic random proteins with no evolutionary history. Bioinformatic prediction suggests that de novo proteins may have remarkably similar distributions of biophysical properties to unevolved random sequences of a given length and amino acid composition. However, upon expression in vitro, de novo proteins exhibit moderately higher solubility which is further induced by the DnaK chaperone system. We suggest that while synthetic random sequences are a useful proxy for de novo proteins in terms of structure propensity, de novo proteins may be better integrated in the cellular system than random expectation, given their higher solubility.
Vaccine plus microbicide effective in preventing vaginal SIV transmission in macaques
Authors: Rahman Mohammad Arif , Bissa Massimiliano , Silva de Castro Isabela , Helmold Hait Sabrina , Stamos James D. , Bhuyan Farzana , Hunegnaw Ruth , Sarkis Sarkis , Gutowska Anna , Doster Melvin N. , Moles Ramona , Hoang Tanya , Miller Jenkins Lisa M. , Appella Ettore , Venzon David J. , Choo-Wosoba Hyoyoung , Cardozo Timothy , Baum Marc M. , Appella Daniel H. , Robert-Guroff Marjorie , Franchini Genoveffa
Published: April 2023

The human immunodeficiency virus epidemic continues in sub-Saharan Africa, and particularly affects adolescent girls and women who have limited access to antiretroviral therapy. Here we report that the risk of vaginal simian immunodeficiency virus (SIV)mac251 acquisition is reduced by more than 90% using a combination of a vaccine comprising V1-deleted (V2 enhanced) SIV envelope immunogens with topical treatment of the zinc-finger inhibitor SAMT-247. Following 14 weekly intravaginal exposures to the highly pathogenic SIVmac251, 80% of a cohort of 20 macaques vaccinated and treated with SAMT-247 remained uninfected. In an arm of 18 vaccinated-only animals without microbicide, 40% of macaques remained uninfected. The combined SAMT-247/vaccine regimen was significantly more effective than vaccination alone. By analysing immune correlates of protection, we show that, by increasing zinc availability, SAMT-247 increases natural killer cytotoxicity and monocyte efferocytosis, and decreases T-cell activation to augment vaccine-induced protection.
Acetylation of histone H2B marks active enhancers and predicts CBP/p300 target genes
Authors: Narita Takeo , Higashijima Yoshiki , Kilic Sinan , Liebner Tim , Walter Jonas , Choudhary Chunaram
Published: April 2023

Chromatin features are widely used for genome-scale mapping of enhancers. However, discriminating active enhancers from other cis-regulatory elements, predicting enhancer strength and identifying their target genes is challenging. Here we establish histone H2B N-terminus multisite lysine acetylation (H2BNTac) as a signature of active enhancers. H2BNTac prominently marks candidate active enhancers and a subset of promoters and discriminates them from ubiquitously active promoters. Two mechanisms underlie the distinct H2BNTac specificity: (1) unlike H3K27ac, H2BNTac is specifically catalyzed by CBP/p300; (2) H2A–H2B, but not H3–H4, are rapidly exchanged through transcription-induced nucleosome remodeling. H2BNTac-positive candidate enhancers show a high validation rate in orthogonal enhancer activity assays and a vast majority of endogenously active enhancers are marked by H2BNTac and H3K27ac. Notably, H2BNTac intensity predicts enhancer strength and outperforms current state-of-the-art models in predicting CBP/p300 target genes. These findings have broad implications for generating fine-grained enhancer maps and modeling CBP/p300-dependent gene regulation.
Transport of Designed Ankyrin Repeat Proteins through reconstituted human bronchial epithelia and protection against SARS-CoV-2
Authors: Künzi Lisa , Ryter Sarah , Cornelius Andreas , Leni Zaira , Baumlin Nathalie , Salathe Matthias , Walser Marcel , Engler Olivier , Geiser Marianne
Published: April 2023

Clinical studies have proven antiviral effectiveness of treatment with a Designed Ankyrin Repeat Protein (DARPin) specific against the spike protein of severe acute respiratory syndrome coronavirus type 2 (SARS-CoV-2). More information on transport mechanisms and efficiency to the site of action is desirable. Transepithelial migration through air–liquid interface (ALI) cultures of reconstituted human bronchial epithelia (HBE) was assessed by Enzyme-Linked Immunosorbent Assays and Confocal Laser Scanning Microscopy for different DARPin designs in comparison to a monoclonal antibody. Antiviral efficacy against authentic SARS-CoV-2, applied apically on HBE, was investigated based on viral titers and genome equivalents, after administration of therapeutic candidates on the basal side. Transepithelial translocation of all DARPin candidates and the monoclonal antibody was efficient and dose dependent. Small DARPins and the antibody migrated more efficiently than larger molecules, indicating different transport mechanisms involved.
Microscopic analyses support this, demonstrating passive paracellular transport of smaller DARPins and transcellular migration of the larger molecules. All therapeutic candidates applied to the basal side of HBE conferred effective protection against SARS-CoV-2 infection. In summary, we have shown that DARPins specific against SARS-CoV-2 translocate across intact airway epithelia and confer effective protection against infection and viral replication.
Usefulness of PIVKA-II for monitoring after liver transplantation in patients with hepatocellular carcinoma
Authors: Villalba-López Francisco , Sáenz-Mateos Luis Francisco , Sánchez-Lorencio Maria Isabel , De La Orden-García Virginia , Alconchel-Gago Felipe , Cascales-Campos Pedro Antonio , García-Bernardo Carmen , Noguera-Velasco José Antonio , Baroja-Mazo Alberto , Ramírez-Romero Pablo
Published: April 2023

The high morbidity and mortality of hepatocellular carcinoma (HCC) has encouraged the search for new biomarkers to be used alongside alpha-foetoprotein (AFP) and imaging tests. The aim of this study was to evaluate the clinical contribution of protein induced by vitamin K absence or antagonist-II (PIVKA-II) for HCC monitoring after liver transplantation (LT) and compare it with AFP, a routinely used tumour marker. A total of 46 HCC patients (Milan criteria) were enrolled in this study. Serum levels of PIVKA-II and AFP were measured before and after transplantation. Clinical features were determined for all the patients that were included. Significant correlations were found between PIVKA-II expression levels and some clinicopathological features, such as tumour size and number of pre-transplant transarterial chemoembolizations (TACEs). Serum levels of PIVKA-II and AFP decreased significantly after LT and increased in patients with tumour recurrence. Serum PIVKA-II levels may play an important role in predicting disease severity. Furthermore, monitoring PIVKA-II levels in HCC transplant recipients reflects the tumor early recurrence after transplantation and could be used, complementing AFP and imaging tests, as a novel biomarker of this pathology.
Chemical and genomic characterization of a potential probiotic treatment for stony coral tissue loss disease
Authors: Ushijima Blake , Gunasekera Sarath P. , Meyer Julie L. , Tittl Jessica , Pitts Kelly A. , Thompson Sharon , Sneed Jennifer M. , Ding Yousong , Chen Manyun , Jay Houk L. , Aeby Greta S. , Häse Claudia C. , Paul Valerie J.
Published: April 2023

Considered one of the most devastating coral disease outbreaks in history, stony coral tissue loss disease (SCTLD) is currently spreading throughout Florida’s coral reefs and the greater Caribbean. SCTLD affects at least two dozen different coral species and has been implicated in extensive losses of coral cover. Here we show Pseudoalteromonas sp. strain McH1-7 has broad-spectrum antibacterial activity against SCTLD-associated bacterial isolates. Chemical analyses indicated McH1-7 produces at least two potential antibacterials, korormicin and tetrabromopyrrole, while genomic analysis identified the genes potentially encoding an L-amino acid oxidase and multiple antibacterial metalloproteases (pseudoalterins). During laboratory trials, McH1-7 arrested or slowed disease progression on 68.2% of diseased Montastraea cavernosa fragments treated (n = 22), and it prevented disease transmission by 100% (n = 12). McH1-7 is the most chemically characterized coral probiotic that is an effective prophylactic and direct treatment for the destructive SCTLD as well as a potential alternative to antibiotic use.
Experimental strategies to improve drug-target identification in mass spectrometry-based thermal stability assays
Authors: Phaneuf Clifford G. , Aizikov Konstantin , Grinfeld Dmitry , Kreutzmann Arne , Mourad Daniel , Lange Oliver , Dai Daniel , Zhang Bailin , Belenky Alexei , Makarov Alexander A. , Ivanov Alexander R.
Published: April 2023

Mass spectrometry (MS)-based thermal stability assays have recently emerged as one of the most promising solutions for the identification of protein-ligand interactions. Here, we have investigated eight combinations of several recently introduced MS-based advancements, including the Phase-Constrained Spectral Deconvolution Method, Field Asymmetric Ion Mobility Spectrometry, and the implementation of a carrier sample as improved MS-based acquisition approaches for thermal stability assays (iMAATSA). We used intact Jurkat cells treated with a commercially available MEK inhibitor, followed by heat treatment, to prepare a set of unfractionated isobarically-labeled proof-of-concept samples to compare the performance of eight different iMAATSAs. Finally, the best-performing iMAATSA was compared to a conventional approach and evaluated in a fractionation experiment. Improvements of up to 82% and 86% were demonstrated in protein identifications and high-quality melting curves, respectively, over the conventional approach in the proof-of-concept study, while an approximately 12% improvement in melting curve comparisons was achieved in the fractionation experiment.
The selection of a hydrophobic 7-phenylbutyl-7-deazaadenine-modified DNA aptamer with high binding affinity for the Heat Shock Protein 70
Authors: Mulholland Catherine , Jestřábová Ivana , Sett Arghya , Ondruš Marek , Sýkorová Veronika , Manzanares C. Lorena , Šimončík Oliver , Muller Petr , Hocek Michal
Published: April 2023

Nucleic acids aptamers often fail to efficiently target some proteins because of the hydrophilic character of the natural nucleotides. Here we present hydrophobic 7-phenylbutyl-7-deaadenine-modified DNA aptamers against the Heat Shock Protein 70 that were selected via PEX and magnetic bead-based SELEX. After 9 rounds of selection, the pool was sequenced and a number of candidates were identified. Following initial screening, two modified aptamers were chemically synthesised in-house and their binding affinity analysed by two methods, bio-layer interferometry and fluorescent-plate-based binding assay. The binding affinities of the modified aptamers were compared with that of their natural counterparts. The resulting modified aptamers bound with higher affinity (low nanomolar range) to the Hsp70 than their natural sequence (>5 µM) and hence have potential for applications and further development towards Hsp70 diagnostics or even therapeutics.
Modulation of antichiral edge states in zigzag honeycomb nanoribbons by side potentials
Authors: Yang Jia-En , Lü Xiao-Long , Xie Hang
Published: April 2023

The antichiral edge states induced by the modified Haldane model have been predicted in the previous studies. In this study, other types of antichiral edge states are proposed by applying the side potentials composed of a potential field, staggered electric field, and exchange field along the boundaries of zigzag honeycomb nanoribbons (zHNRs). Their corresponding transport properties are investigated. The results show that the side potentials can lift the spin degeneracy of the edge modes, inducing five types of antichiral edge states. By calculating the spin-dependent energies in K’ and K valleys of the edge modes, an interpretation for generating antichiral edge states is proposed. In addition, the spin/charge switcher in the three-terminal device consisting of zHNRs is developed based on the induced edge states. We believe that these results can be used in the design of future spintronic devices.
Contributions of the voluntary local review process to policy integration: evidence from frontrunner cities
Authors: Ortiz-Moya Fernando , Reggiani Marco
Published: April 2023

The implementation of the Sustainable Development Goals (SDGs) relies on effective policy integration at all levels of government. However, integration across policy domains remains challenging for local authorities, particularly when it comes to articulating policies that recognise trade-offs and interactions between different SDGs. This study explores how the Voluntary Local Review (VLR) process—a tool to localise the 2030 Agenda—contributes to policy integration by thematically analysing interviews with city officials in 12 frontrunner cities that conducted a VLR between 2019 and 2020. Our results suggest three main ways in which the VLR process affects policy integration: (1) by facilitating cooperation and interdependencies between different policy sectors; (2) by creating new instruments to mainstream SDGs; and (3) by enhancing sustainability competencies. Hence, our study suggests that conducting a VLR has the transformative potential to achieve greater policy integration and further the 2030 Agenda.
Attitudes related to technology for active and healthy aging in a national multigenerational survey
Authors: Offerman J. , Fristedt S. , Schmidt S. M. , Lofqvist C. , Iwarsson S.
Published: April 2023

Research is needed to understand attitudes toward and adoption of the broad range of technologies available to support active and healthy aging in different generations. The present article gives an overview of the GenerationTech survey and sample, and describes attitudes and acceptance related to technology in general and as a means to support active and healthy aging. A national survey was conducted with a random sample (n = 2,121) including men and women from three generations (30–39, 50–59 and 70–79-year-olds) in Sweden. The generations shared some attitudes toward and acceptance of technologies for active and healthy aging. However, what kind of technologies are preferred to support active and healthy aging and the reasons for using certain technologies differed by generation. The findings could help guide the development and implementation of technologies for active and healthy aging throughout the aging process.
Beyond ManifoldEM: geometric relationships between manifold embeddings of a continuum of 3D molecular structures and their 2D projections
Authors: Seitz Evan , Frank Joachim , Schwander Peter
Published: April 2023

This study explores the geometric relationships between manifolds of molecular conformers obtained from different types of experimental data.
Translucent perovskite photovoltaics for building integration
Authors: Ritzer D. B. , Abdollahi Nejand B. , Ruiz-Preciado M. A. , Gharibzadeh S. , Hu H. , Diercks A. , Feeney T. , Richards B. S. , Abzieher T. , Paetzold U. W.
Published: April 2023

This work presents the scalable fabrication of micro-patterned translucent perovskite single-junction and tandem PV with optical quality suited for BIPV and introduces the novel concept of transmittance gradients for architectural individualization.
Defect engineering of two-dimensional Nb-based oxynitrides for visible-light-driven water splitting to produce H2 and O2
Authors: Xu Chang , Wang Yan , Guo Quansheng , Wang Xin
Published: April 2023

Substituting Nb with Ta decreased the defect density of oxynitrides and also provided a tunable bandgap from 1.77 to 2.12 eV, thus delivering maximum H2 and O2 evolution rates of 19.37 and 22.81 μmol h−1, respectively.
In situgeneration of a Ti3C2Tx(Tx= F, O and OH) MXene decorated CuO nanocomposite with extraordinary catalytic activity for TKX-50 thermal decomposition
Authors: Liu Dongqi , Lu Qiangqiang , Xuan Chunlei , Xiao Lei , Zhao Fengqi , Feng Xiaojun , Zhang Kun , Di Jun , Jiang Wei , Hao Gazi
Published: April 2023

Our work employs electrostatic interactions with a controlled alkali droplet rate to generate CuOin situon the surface of Ti3C2TxMXene, to prepare composite catalyst plays a synergistic catalytic role in the thermal decomposition of TKX-50.
Sustainable and green synthesis of C- and N-doped nanoporous g-C3N4: powerful sunlight-responsive photocatalysts for aerobic oxidation of toluene
Authors: Tavakolain Mina , Jafari Mitra , Ebrahimian Mohammad Reza , Rahimpour Mohammad Reza , Hosseini-Sarvari Mona
Published: April 2023

Choosing green alternatives for chemical templates and doping agents is still challenging for scientists.
A double ouroboros-shaped noncovalent molecular dimer
Authors: Kedia Moon , Soumya K. R. , Phukon Upasana , Mishra Isha , Borkar Reema L. , Vengadeshwaran Palanichamy , Bhol Mamina , Sathiyendiran Malaichamy
Published: April 2023

A double ouroboros-shaped molecular dimer stabilized via complementary intermolecular contacts was crystallized from a tripodal molecule having the ability to adopt conformation similar to molecular tweezers at one end and a lone unit at the other.
A laboratory X-ray emission spectrometer for phosphorus Kα and Kβ study of air-sensitive samples
Authors: Abramson Jared E. , Holden William M. , Rivera-Maldonado Ricardo A. , Velian Alexandra , Cossairt Brandi M. , Seidler Gerald T.
Published: April 2023

We report a compact laboratory-based, high resolution X-ray emission spectrometer installed in a glovebox for simultaneous measurement of phosphorus Kα and Kβ spectra of air-sensitive materials.
Concise synthesis of 2,3-disubstituted quinoline derivatives via ruthenium-catalyzed three-component deaminative coupling reaction of anilines, aldehydes and amines
Authors: Shakenov Aldiyar , Gnyawali Krishna Prasad , Yi Chae S.
Published: April 2023

The 2,3-disubstituted quinoline derivatives are efficiently synthesized from a Ru-catalyzed three-component deaminative coupling reaction of aniline with aldehydes and allylamines.
Viologen linker as a strong electron-transfer mediator in the covalent organic framework to enhance electrocatalytic CO2reduction
Authors: Zhang Xin , Yuan Yin-Zong , Li Hong-Fang , Wu Qiu-Jin , Zhu Hong-Jing , Dong Yu-Liang , Wu Qiao , Huang Yuan-Biao , Cao Rong
Published: April 2023

Viologen groups as a strong electron transfer mediator are inserted in Por(Co)-Vg-COF to improve the electronic conductivity and thus showed highly efficient electroreduction of CO2in neutral/acidic/alkaline electrolytes.
Concise synthesis of hemigossypol via sequential palladium-catalyzed regiospecific oxygenations of the naphthalene ring
Authors: Jiang Jing , Mao Yujian , Lin Yaoyu , Shen Jiayi , Zhang Yinan
Published: April 2023

A total synthetic approach to hemigossypol is described, featuring successive ligand-directed proximal C–H oxygenations and completion of the synthesis in 10 steps with 9.5% total yield.
A review of renewable hydrogen hybrid energy systems towards a sustainable energy value chain
Authors: Abdin Zainul , Al Khafaf Nameer , McGrath Brendan , Catchpole Kylie , Gray Evan
Published: April 2023

Renewable hybrid hydrogen energy systems provide clean, sustainable energy sources that can be used for a wide range of applications, ranging from energy provision at remote locations to exporting energy on a large scale.
Divergent contribution of the MVA and MEP pathways to the formation of polyprenols and dolichols in Arabidopsis
Authors: Lipko Agata , Pączkowski Cezary , Perez-Fons Laura , Fraser Paul D. , Kania Magdalena , Hoffman-Sommer Marta , Danikiewicz Witold , Rohmer Michel , Poznanski Jaroslaw , Swiezewska Ewa
Published: April 2023

Isoprenoids, including dolichols (Dols) and polyprenols (Prens), are ubiquitous components of eukaryotic cells. In plant cells, there are two pathways that produce precursors utilized for isoprenoid biosynthesis: the mevalonate (MVA) pathway and the methylerythritol phosphate (MEP) pathway. In this work, the contribution of these two pathways to the biosynthesis of Prens and Dols was addressed using an in planta experimental model. Treatment of plants with pathway-specific inhibitors and analysis of the effects of various light conditions indicated distinct biosynthetic origin of Prens and Dols. Feeding with deuteriated, pathway-specific precursors revealed that Dols, present in leaves and roots, were derived from both MEP and MVA pathways and their relative contributions were modulated in response to precursor availability. In contrast, Prens, present in leaves, were almost exclusively synthesized via the MEP pathway. Furthermore, results obtained using a newly introduced here ‘competitive’ labeling method, designed so as to neutralize the imbalance of metabolic flow resulting from feeding with a single pathway-specific precursor, suggest that under these experimental conditions one fraction of Prens and Dols is synthesized solely from endogenous precursors (deoxyxylulose or mevalonate), while the other fraction is synthesized concomitantly from endogenous and exogenous precursors. Additionally, this report describes a novel methodology for quantitative separation of 2H and 13C distributions observed for isotopologues of metabolically labeled isoprenoids. Collectively, these in planta results show that Dol biosynthesis, which uses both pathways, is significantly modulated depending on pathway productivity, while Prens are consistently derived from the MEP pathway.
Synthesis of Zeolitic imidazolate frameworks‐8@ layered double hydroxide polyhedral nanocomposite with designed porous voids as an effective carrier for anti‐cancer drug‐controlled delivery
Authors: Dilmaghani Azita , Hosseini Kamran , Tarhriz Vahideh , Yousefi Vahid
Published: April 2023

In nanotechnology, compounds containing metal materials are used in pharmaceutical sciences. The main purpose of this research was to introduce a novel method to control the amount of zeolite imidazolate framework (ZIF) in water by forming a protective layer such as layered double hydroxide (LDH). Firstly, ZIF was synthesised as the nucleus of the nanocomposite, and then LDH was formed by in situ synthesis as a protective layer. Scanning electron microscope, Fourier‐transform infrared spectroscopy, X‐Ray Diffraction, and Brunauer, Emmett and Teller techniques were used to determine (ZIF‐8@LDH chemical structure and morphology. Our findings revealed that the ZIF‐8@LDH‐MTX complex could interact with carboxyl groups and trivalent cations by creating a bifurcation bridge, clarity, and high thermal stability. The antibacterial test indicated that ZIF‐8@LDH was able to inhibit pathogenic growth. 2,5‐Diphenyl‐2H‐Tetrazolium Bromide assay results showed that ZIF‐8@LDH alone had no notable cytotoxic effect on Michigan Cancer Foundation‐7 (MCF‐7) cancer cells. However, the cytotoxicity rate was significantly increased in treated MCF‐7 cells with ZIF‐8@LDH‐MTX compared to that of treated cells with methotrexate alone, which can be reasoned by the protection of drug structure and increasing its permeability. The drug release profile was constant at pH = 7.4. All findings indicated that the ZIF‐8@LDH complex could be considered a newly proposed solution for effective anti‐cancer drug delivery.
Expectations for fast radio bursts in neutron star–massive star binaries
Authors: Rajwade K. M. , van den Eijnden J.
Published: April 2023

Context. Recent observations of a small sample of repeating fast radio bursts (FRBs) have revealed a periodicity in their bursting activity that suggests a binary origin for the modulation.

Aims. We set out to explore the scenario where a subset of repeating FRBs originates in binary systems that host a highly energetic neutron star and a massive companion star, akin to γ-ray binaries and young high-mass X-ray binaries.

Methods. In this scenario, we infer observables, compare them with current observational constraints, and make predictions for future observations. Firstly, we specifically focused on the host galaxy properties and binary formation rates. Subsequently, we investigated the expected evolution of the rotation and dispersion measure in this scenario, the predicted birth site offsets, and the origin of the persistent radio emission observed in a subset of these systems.

Results. The host galaxies for repeating FRBs favour the formation of neutron star–massive star binary systems, but any conclusive evidence will require future discoveries and localisations of FRBs. The birth rate of high-mass X-ray binaries, used as a proxy for all considered binaries, significantly exceeds the estimated rate of FRBs, which can be explained if only a small subset of these systems produce FRBs. We show that, under simple assumptions, we can reproduce the dispersion measure and rotation measure evolution that is seen in a subset of repeating FRBs. We also discuss the possibility of detecting a persistent radio source associated with the FRB due to an intra-binary shock between the companion star wind and either the pulsar wind or giant magnetar flares. The observed long-term luminosity stability of the persistent radio sources is most consistent with a giant flare-powered scenario. However, this explanation is highly dependent on the magnetic field properties of the neutron star.

Conclusions. With these explorations, we provide a framework to discuss future FRB observations in the context of neutron star–massive star binary scenarios. We conclude that more localisations and observations of repeaters will be necessary to conclusively determine or rule out a connection between (repeating) FRBs and such binaries.
DESI mock challenge
Authors: Balaguera-Antolínez Andrés , Kitaura Francisco-Shu , Alam Shadab , Chuang Chia-Hsun , Yu Yu , Favole Ginevra , Sinigaglia Francesco , Zhao Cheng , Brooks David , de la Macorra Axel , Font-Ribera Andreu , Gontcho A Gontcho Satya , Honscheid Klaus , Kehoe Robert , Meisner Aron , Miquel Ramon , Tarlé Gregory , Vargas-Magaña Mariana , Zhou Zhimin
Published: April 2023

Context. We present a novel approach to the construction of mock galaxy catalogues for large-scale structure analysis based on the distribution of dark matter halos obtained with effective bias models at the field level.

Aims. We aim to produce mock galaxy catalogues capable of generating accurate covariance matrices for a number of cosmological probes that are expected to be measured in current and forthcoming galaxy redshift surveys (e.g. two- and three-point statistics). The construction of the catalogues shown in this paper is part of a mock-comparison project within the Dark Energy Spectroscopic Instrument (DESI) collaboration.

Methods. We use the bias assignment method (BAM) to model the statistics of halo distribution through a learning algorithm using a few detailed N-body simulations, and approximated gravity solvers based on Lagrangian perturbation theory. We introduce cosmic-web-dependent corrections to modelling redshift-space distortions at the N-body level – both in the halo and galaxy distributions –, as well as a multi-scale approach for accurate assignment of halo properties. Using specific models of halo occupation distributions to populate halos, we generate galaxy mocks with the expected number density and central-satellite fraction of emission-line galaxies, which are a key target of the DESI experiment.

Results. BAM generates mock catalogues with per cent accuracy in a number of summary statistics, such as the abundance, the two- and three-point statistics of halo distributions, both in real and redshift space. In particular, the mock galaxy catalogues display ∼3%−10% accuracy in the multipoles of the power spectrum up to scales of k ∼ 0.4 h−1Mpc. We show that covariance matrices of two- and three-point statistics obtained with BAM display a similar structure to the reference simulation.

Conclusions. BAM offers an efficient way to produce mock halo catalogues with accurate two- and three-point statistics, and is able to generate a variety of multi-tracer catalogues with precise covariance matrices of several cosmological probes. We discuss future developments of the algorithm towards mock production in DESI and other galaxy-redshift surveys.
The data center for the Spectrometer and Telescope for Imaging X-rays (STIX) on board Solar Orbiter
Authors: Xiao Hualin , Maloney Shane , Krucker Säm , Dickson Ewan , Massa Paolo , Lastufka Erica , Francesco Battaglia Andrea , Etesi László , Hochmuth Nicky , Schuller Frédéric , Ryan Daniel F. , Limousin Olivier , Collier Hannah , Warmuth Alexander , Piana Michele
Published: April 2023

Context.The Spectrometer and Telescope for Imaging X-rays (STIX) on board Solar Orbiter observes solar X-ray emission in the range of 4–150 keV and produces spectra and images of solar flares over a wide range of flare magnitudes. During nominal operation, STIX continuously generates data. A constant data flow requires fully automated data-processing pipelines to process and analyze the data, and a data platform to manage, visualize, and distribute the data products to the scientific community.

Aims.The STIX Data Center has been built to fulfill these needs. In this paper, we outline its main components to help the community better understand the tools and data it provides.

Methods.The STIX Data Center is operated at the University of Applied Sciences and Arts Northwestern Switzerland (FHNW) and consists of automated processing pipelines and a data platform. The pipelines process STIX telemetry data, perform common analysis tasks, and generate data products at different processing levels. They have been designed to operate fully automatically with minimal human intervention. The data platform provides web-based user interfaces and application programmable interfaces for searching and downloading STIX data products.

Results.The STIX Data Center has been operating successfully for more than two years. The platform facilitates instrument operations and provides vital support to STIX data users.
Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials
Authors: Molpeceres G. , Zaverkin V. , Furuya K. , Aikawa Y. , Kästner J.
Published: April 2023

Context. Energy redistribution after a chemical reaction is one of the few mechanisms that can explain the diffusion and desorption of molecules which require more energy than the thermal energy available in quiescent molecular clouds (10 K). This energy distribution can be important in phosphorous hydrides, elusive yet fundamental molecules for interstellar prebiotic chemistry.

Aims. Our goal with this study is to use state-of-the-art methods to determine the fate of the chemical energy in the simplest phosphorous hydride reaction.

Methods. We studied the reaction dynamics of the P + H → PH reaction on amorphous solid water, a reaction of astrophysical interest, using ab initio molecular dynamics with atomic forces evaluated by a neural network interatomic potential.

Results. We found that the exact nature of the initial phosphorous binding sites is less relevant for the energy dissipation process because the nascent PH molecule rapidly migrates to sites with higher binding energy after the reaction. Non-thermal diffusion and desorption after reaction were observed and occurred early in the dynamics, essentially decoupled from the dissipation of the chemical reaction energy. From an extensive sampling of on-site reactions, we constrained the average dissipated reaction energy within the simulation time (50 ps) to be between 50 and 70%. Most importantly, the fraction of translational energy acquired by the formed molecule was found to be mostly between 1 and 5%.

Conclusions. Including these values, specifically for the test cases of 2% and 5% of translational energy conversion, in astrochemical models, reveals very low gas-phase abundances of PHx molecules and reflects that considering binding energy distributions is paramount to correctly merging microscopic and macroscopic modelling of non-thermal surface astrochemical processes. Finally, we found that PD molecules dissipate more of the reaction energy. This effect can be relevant for the deuterium fractionation and preferential distillation of molecules in the interstellar medium.
Simulation of performance of five types of external windows: a case study in Chongqing, China
Authors: Li DK , Chen JH , Lu LD
Published: April 2023

The efficiency of transparent envelopes must be improved in purpose of saving energy. The EnergyPlus software was used to examine the inside glass surface temperature and annual energy performance (AEP) of five different types of external windows, including built-in louvre ventilation windows (BLVW), built-in louvre hollow windows (BLHW), interior side louvre ventilation windows (ILVW), ventilation windows (VW), and regular hollow windows (HW), using office buildings in Chongqing as the target. The results demonstrate that the design of ventilation and louvres can reduce energy consumption of buildings, lower the room's radiant asymmetry, and raise occupant thermal comfort. During the cooling season, built-in louvre ventilation windows and hollow windows for rooms facing south are the best window operation options. During the heating season, ventilation windows are the best option. In four orientations of north, east, south, and west, respectively, the overall building energy efficiency rate of the optimal operation mode compared to typical hollow windows is 5.87%, 5.70%, 2.80%, and 5.74%. This will serve as a guide for the building design of energy-efficient windows and the mode of the windows' year-round functioning in Chongqing.
Towards an ecological transition in the construction sector through the production of new eco-efficient products
Authors: Gutiérrez González Sara , Rodrigo Bravo Alba , Calderón Carpintero Verónica , Alameda Cuenca-Romero Lourdes
Published: April 2023

The economic model of the construction sector is becoming more circular by emphasizing sustainability at all stages from the design, the production phase, the installation, the use, the removal and finally its transport to landfill. This work analyses the influence of added polyurethane foam waste from refrigerated industry on the technical properties (bulk density, water vapor permeability, and reaction to fire performance). The environmental properties were also measured through a comparative Life Cycle Analysis (LCA) between the traditional gypsum ceiling tile and a new organic one. The re-use of polyurethane waste in ceiling tiles causes technical improvements. The most relevant improvements noticed are the decrease in the density (28%), reduction in thermal conductivity (27%) and A1 classification for fire reaction. The comparative (LCA) between both tiles shows that the new product that incorporates polyurethane waste has significant improvement in CO2 (14%) and lower use of energy during the manufacturing process (14%). The following impact categories were also reduced: 9% in the case of the acidification of the ground and water, 9% for eutrophication and 31% reduction for non-hazardous waste. This work intends to reduce the carbon footprint and increase the sustainability of polyurethane gypsum products.
Effect of the physical aging on the secondary β relaxation process in a La-based metallic glass
Authors: Ma Xiyang , Zhang Jingqi , Lyu Guojian , Qiao Jichao
Published: April 2023

Dynamic mechanical relaxation processes, i.e., main (α) relaxation and secondary (β) relaxation, are important issues to understand mechanical deformation, atomic diffusion as well as glass transition phenomenon of metallic glasses. In current work, La68Ni15Al15Cu2 metallic glass was selected as a protocol glass system. Mechanical relaxation processes were probed by dynamic mechanical analysis. The effects of annealing at different temperatures were analyzed by Kohlrausch–Williams–Watts (KWW)-type equation. The Kohlrausch exponent βKWW reflects the deviation from a single Debye relaxation, indicating the fact that dynamics in metallic glass are actually heterogeneous originating from the structural heterogeneity. The effects of thermal treatments were also discussed, which provides a potential solution to tune the relaxation behaviors in metallic glasses.