bluuebunny/crossref_metadata_2025 huggingface dataset:
Influence of bridging and chelating co-ligands on the distinct single-molecule magnetic behaviours in ZnDy complexes
Authors: Panja Anangamohan , Jagličić Zvonko , Herchel Radovan , Brandão Paula , Jana Narayan Ch.
Published: September 2022

Four ZnDy complexes display an effect of bridging/chelating co-ligands on distinct single-molecule magnetic behaviours, relaxing through single to multi relaxation channels.
Wet flue gas CO2 capture and utilization using one-dimensional metal–organic chains
Authors: Chiu Nan Chieh , Loughran Ryan P. , Gładysiak Andrzej , Vismara Rebecca , Park Ah-Hyung Alissa , Stylianou Kyriakos C.
Published: September 2022

Herein we describe the use of an ultramicroporous metal–organic framework for the selective capture of carbon dioxide from wet flue gas followed by its conversion to value-added products.
Development of a novel phosphoramidite-selenide ligand for Pd-catalyzed asymmetric allylic substitution
Authors: Feng Bin , Fang Pei-Wen , Lan Gui-Man , Peng Li-Yan , Liang Lu-Fang , You Ge-Yun
Published: September 2022

A novel chiral P,Se-heterodonor ligand has been designed and prepared through an efficient and simple operation. This ligand can be successfully applied to Pd-catalyzed asymmetric allylic substitution with C- and N-nucleophiles.
Intercalation pseudocapacitance in 2D N-doped V2O3 nanosheets for stable and ultrafast lithium-ion storage
Authors: Yang Shiyu , Li Ruizi , Nie Zhentao , Zhang Hongjian , Zhang Yu , Zhu Jixin
Published: September 2022

2D N-doped V2O3 (N-V2O3) is synthesized as an anode material for Li-ion batteries by a facile strategy. Benefiting from the 3D V–V tunnel structure, sufficient active sites and N modifications, N-V2O3 exhibits stable and ultrafast Li-ion storage.
Contrasting roles of Bi-doping and Bi2Te3 alloying on the thermoelectric performance of SnTe
Authors: Zhang Fudong , Qi Xia , He Mingkai , Zheng Fengshan , Jin Lei , Peng Zhanhui , Chao Xiaolian , Yang Zupei , Wu Di
Published: September 2022

A step-by-step band convergence strategy contributes to the enhanced thermoelectric figure of merit ZT in SnTe.
Difluorodiazoethane as a masked acetylene equivalent in formal [3 + 2] cycloadditions with ketones to access 2,3-functionalized furans
Authors: Zhang Xiaolong , Li Xin , Sivaguru Paramasivam , Wu Jiayi , Zanoni Giuseppe , Song Jin-Na , Ning Yongquan
Published: September 2022

A transition-metal-free [3+2] cycloaddition of CF2HCHN2 with β-ketones is reported, which enables the synthesis of 2,3-functionalized furans. Sequential defluorination, nucleophilic addition, and cyclization are key elemental steps of the reaction.
Palladium-catalyzed allylic alkylation of hydrazones with hydroxy-tethered allyl carbonates: synthesis of functionalized hydrazones
Authors: Xu Jiaqing , Liu Min , Hu Yimin , Wang Lei , Wang Wei , Wu Yongjun , Guo Hongchao
Published: September 2022

Pd-catalyzed allylic alkylation of hydroxy-tethered allyl carbonates and hydrazones worked well without an external base to afford various E configurations of functionalized hydrazones, which were successfully transformed into pyridazines.
Spatially resolved single-molecule profiling of microRNAs in migrating cells driven by microconfinement
Authors: Fan Zihui , Li Bin , Wang Ya-Jun , Huang Xuedong , Li Binxiao , Wang Shurong , Liu Yixin , Liu Yan-Jun , Liu Baohong
Published: September 2022

Spatially resolved profiling of miRNAs was realized in migrating cells using enzyme-free signal-amplification nanoprobes, in which distinct migration modes of single living cells are driven by precisely engineered microchips.
On-demand catalyst-regulated distinctive topological transformations in a dynamic covalent network
Authors: Yang Bo , Miao Wusha , Feng Haijun , Zhao Qian , Xie Tao , Zheng Ning
Published: September 2022

Two distinctive kinetics-controlled topological transformations were realized on-demand in a dynamic covalent network via a photo-switchable catalyst.
A self-descaling Janus nanofibrous evaporator enabled by a “moving interface” for durable solar-driven desalination of hypersaline water
Authors: Li Hao-Nan , Yang Hao-Cheng , Zhu Cheng-Ye , Wu Jian , Greiner Andreas , Xu Zhi-Kang
Published: September 2022

A Janus evaporator featuring a “moving interface” is developed. The photothermal layer shows a reversible wettability transition from the daytime to the night, performing excellent de-scaling capacity when treating hypersaline feed.
Positively charged BODIPY@carbon dot nanocomposites for enhanced photomicrobicidal efficacy and wound healing
Authors: Mou Chengjian , Wang Xinyuan , Liu Yanchao , Xie Zhigang , Zheng Min
Published: September 2022

Positively (p-BDP) and negatively (n-BDP) charged nanophotosensitizers were fabricated. p-BDP presented a higher antibacterial activity against S. aureus than n-BDP, with respective MIC values of 128 and 256 ng mL−1.
Switchable lasersviasolvent stimulus-responsive photonic crystals
Authors: Zhang Bao-Xin , Jin Feng , Dong Xian-Zi , Liu Jie , Zheng Mei-Ling
Published: September 2022

A switchable laser is demonstrated by tuning the stopband of solvent responsive photonic crystals to match the photoluminescence of gain media in polymer films. The study is prospective for constructing innovative organic solid-state lasers.
Tetraphenylnaphthosiline (TPNS): a potential building block for deep-blue emitter featured aggregation-induced blue-shifted emission
Authors: Wang Han , Feng Weiqiang , Gong Guangshuai , Chen Hao , He Xin , Li Baoxi , Zhang Tian , Zhao Zujin , Wang Zhiming , Tang Ben Zhong
Published: September 2022

A novel deep-blue building block with aggregate-induced emission was developed for spin-coating undoped devices. The aggregation-induced blue-shift phenomenon of this AIEgen has been reasonably explained by theoretical calculation methods.
Two-component carnitine monooxygenase from Escherichia coli: functional characterization, inhibition and mutagenesis of the molecular interface
Authors: Piskol Fabian , Neubauer Kerstin , Eggers Maurice , Bode Lisa Margarete , Jasper Jan , Slusarenko Alan , Reijerse Edward , Lubitz Wolfgang , Jahn Dieter , Moser Jürgen
Published: September 2022

Gut microbial production of trimethylamine (TMA) from l-carnitine is directly linked to cardiovascular disease. TMA formation is facilitated by carnitine monooxygenase, which was proposed as a target for the development of new cardioprotective compounds. Therefore, the molecular understanding of the two-component Rieske-type enzyme from Escherichia coli was intended. The redox cofactors of the reductase YeaX (FMN, plant-type [2Fe-2S] cluster) and of the oxygenase YeaW (Rieske-type [2Fe-2S] and mononuclear [Fe] center) were identified. Compounds meldonium and the garlic-derived molecule allicin were recently shown to suppress microbiota-dependent TMA formation. Based on two independent carnitine monooxygenase activity assays, enzyme inhibition by meldonium or allicin was demonstrated. Subsequently, the molecular interplay of the reductase YeaX and the oxygenase YeaW was addressed. Chimeric carnitine monooxygenase activity was efficiently reconstituted by combining YeaX (or YeaW) with the orthologous oxygenase CntA (or reductase CntB) from Acinetobacter baumannii. Partial conservation of the reductase/oxygenase docking interface was concluded. A structure guided mutagenesis approach was used to further investigate the interaction and electron transfer between YeaX and YeaW. Based on AlphaFold structure predictions, a total of 28 site-directed variants of YeaX and YeaW were kinetically analyzed. Functional relevance of YeaX residues Arg271, Lys313 and Asp320 was concluded. Concerning YeaW, a docking surface centered around residues Arg83, Lys104 and Lys117 was hypothesized. The presented results might contribute to the development of TMA-lowering strategies that could reduce the risk for cardiovascular disease.
Sometimes less is more: inhibitory infrared light during early reperfusion calms hyperactive mitochondria and suppresses reperfusion injury
Authors: Morse Paul T. , Wan Junmei , Bell Jamie , Lee Icksoo , Goebel Dennis J. , Malek Moh H. , Sanderson Thomas H. , Hüttemann Maik
Published: September 2022

Ischemic stroke affects over 77 million people annually around the globe. Due to the blockage of a blood vessel caused by a stroke, brain tissue becomes ischemic. While prompt restoration of blood flow is necessary to save brain tissue, it also causes reperfusion injury. Mitochondria play a crucial role in early ischemia-reperfusion injury due to the generation of reactive oxygen species (ROS). During ischemia, mitochondria sense energy depletion and futilely attempt to up-regulate energy production. When reperfusion occurs, mitochondria become hyperactive and produce large amounts of ROS which damages neuronal tissue. This ROS burst damages mitochondria and the cell, which results in an eventual decrease in mitochondrial activity and pushes the fate of the cell toward death. This review covers the relationship between the mitochondrial membrane potential (ΔΨm) and ROS production. We also discuss physiological mechanisms that couple mitochondrial energy production to cellular energy demand, focusing on serine 47 dephosphorylation of cytochrome c (Cytc) in the brain during ischemia, which contributes to ischemia-reperfusion injury. Finally, we discuss the use of near infrared light (IRL) to treat stroke. IRL can both stimulate or inhibit mitochondrial activity depending on the wavelength. We emphasize that the use of the correct wavelength is crucial for outcome: inhibitory IRL, applied early during reperfusion, can prevent the ROS burst from occurring, thus preserving neurological tissue.
Array tomography: 15 years of synaptic analysis
Authors: Sanchez Avila Anna , Henstridge Christopher M.
Published: September 2022

Synapses are minuscule, intricate structures crucial for the correct communication between neurons. In the 125 years since the term synapse was first coined, we have advanced a long way when it comes to our understanding of how they work and what they do. Most of the fundamental discoveries have been invariably linked to advances in technology. However, due to their size, delicate structural integrity and their sheer number, our knowledge of synaptic biology has remained somewhat elusive and their role in neurodegenerative diseases still remains largely unknown. Here, we briefly discuss some of the imaging technologies used to study synapses and focus on the utility of the high-resolution imaging technique array tomography (AT). We introduce the AT technique and highlight some of the ways it is utilised with a particular focus on its power for analysing synaptic composition and pathology in human post-mortem tissue. We also discuss some of the benefits and drawbacks of techniques for imaging synapses and highlight some recent advances in the study of form and function by combining physiology and high-resolution synaptic imaging.
Article Production Accuracy of an Arabic–English Bilingual Child: A Case Study
Authors: Moustafa Rana , Rojas Raúl
Published: September 2022

Purpose:

This single-subject case study examined the article production accuracy of an Arabic–English bilingual child. The aim of the study was to determine whether the child's Arabic language background interacted with his accuracy of article production in English based on the Arabic article system, which, unlike English, does not contain the indefinite article.

Method:

The child was audio-recorded interacting with his paternal aunt and grandmother at two time points, when the child was aged 3;2 (years;months) and 3;6. A word-level coding system was developed to track the child's accurate and inaccurate production of article types in English including errors of substitution, addition, and omission.

Results:

Findings from this single-subject case study demonstrated that the child produced definite, indefinite, and null articles in English. The child's most frequent error was substitution of definite article
the
. In addition, the child spoke primarily in English with his caregivers. The findings supported prior work of bilingual children speaking a range of native languages, who also frequently misused the definite article
the
.

Discussion:

The child's article production accuracy and the more frequent definite article errors are discussed in the context of existing literature on article production by monolingual and bilingual children. The absence of the indefinite article in Arabic, the child's other language, could have driven the inaccurate/overuse use of the definite article in English. Nevertheless, the findings from this single-subject case study provide support for a child raised in an Arabic–English bilingual household who displayed development in his English article production accuracy in English comparable with that of bilingual children and monolingual English-speaking children.
Unveiling the warm and dense ISM in z > 6 quasar host galaxies via water vapor emission
Authors: Pensabene A. , van der Werf P. , Decarli R. , Bañados E. , Meyer R. A. , Riechers D. , Venemans B. , Walter F. , Weiß A. , Brusa M. , Fan X. , Wang F. , Yang J.
Published: September 2022

Water vapor (H2O) is one of the brightest molecular emitters after carbon monoxide (CO) in galaxies with high infrared (IR) luminosity, allowing us to investigate the warm and dense phase of the interstellar medium (ISM) where star formation occurs. However, due to the complexity of its radiative spectrum, H2O is not frequently exploited as an ISM tracer in distant galaxies. Therefore, H2O studies of the warm and dense gas at high-z remain largely unexplored. In this work, we present observations conducted with the Northern Extended Millimeter Array (NOEMA) toward three z > 6 IR-bright quasars J2310+1855, J1148+5251, and J0439+1634 targeted in their multiple para- and ortho-H2O transitions (312 − 303, 111 − 000, 220 − 211, and 422 − 413), as well as their far-IR (FIR) dust continuum. By combining our data with previous measurements from the literature, we estimated the dust masses and temperatures, continuum optical depths, IR luminosities, and star formation rates (SFR) from the FIR continuum. We modeled the H2O lines using the MOLPOP-CEP radiative transfer code, finding that water vapor lines in our quasar host galaxies are primarily excited in the warm, dense (with a gas kinetic temperature and density of Tkin = 50 K, nH2 ∼ 104.5 − 105 cm−3) molecular medium with a water vapor column density of NH2O ∼ 2 × 1017 − 3 × 1018 cm−3. High-J H2O lines are mainly radiatively pumped by the intense optically-thin far-IR radiation field associated with a warm dust component at temperatures of Tdust ∼ 80 − 190 K that account for < 5 − 10% of the total dust mass. In the case of J2310+1855, our analysis points to a relatively high value of the continuum optical depth at 100 μm (τ100 ∼ 1). Our results are in agreement with expectations based on the H2O spectral line energy distribution of local and high-z ultra-luminous IR galaxies and active galactic nuclei (AGN). The analysis of the Boltzmann diagrams highlights the interplay between collisions and IR pumping in populating the high H2O energy levels and it allows us to directly compare the excitation conditions in the targeted quasar host galaxies. In addition, the observations enable us to sample the high-luminosity part of the H2O–total-IR (TIR) luminosity relations (LH2O − LTIR). Overall, our results point to supralinear trends that suggest H2O–TIR relations are likely driven by IR pumping, rather than the mere co-spatiality between the FIR continuum- and line-emitting regions. The observed LH2O/LTIR ratios in our z > 6 quasars do not show any strong deviations with respect to those measured in star-forming galaxies and AGN at lower redshifts. This supports the notion that H2O can be likely used to trace the star formation activity buried deep within the dense molecular clouds.
SDSS-IV MaStar: Stellar parameter determination with continuum-supplemented full-spectrum fitting
Authors: Lazarz Daniel , Yan Renbin , Wilhelm Ronald , Chen Yanping , Hill Lewis , Holtzman Jon A. , Imig Julie , Maraston Claudia , Mészáros Szabolcs , Stringfellow Guy S. , Thomas Daniel , Beers Timothy C. , Bizyaev Dmitry , Drory Niv , Lane Richard R. , Nitschelm Christian
Published: September 2022

Aims. We present a stellar parameter catalog built to accompany the MaStar Stellar Library, which is a comprehensive collection of empirical, medium-resolution stellar spectra.

Methods. We constructed this parameter catalog by using a multicomponent χ2 fitting approach to match MaStar spectra to models generated by interpolating the ATLAS9-based BOSZ model spectra. The total χ2 for a given model is defined as the sum of components constructed to characterize narrow-band features of observed spectra (e.g., absorption lines) and the broadband continuum shape separately. Extinction and systematics due to flux calibration were taken into account in the fitting. The χ2 distribution for a given region of model space was sampled using a Markov chain Monte Carlo (MCMC) algorithm, the data from which were then used to extract atmospheric parameter estimates (Teff, log g, [Fe/H], and [α/Fe]), their corresponding uncertainties, and direct extinction measurements.

Results. Two methods were used to extract parameters and uncertainties: one that accepts the MCMC’s prescribed minimum-χ2 result, and one that uses Bayesian inference to compute a likelihood-weighted mean from the χ2 distribution sampled by the MCMC. Results were evaluated for internal consistency using repeat observations where available and by comparing them with external data sets (e.g., APOGEE-2 and Gaia DR2). Our spectral-fitting exercise reveals possible deficiencies in current theoretical model spectra, illustrating the potential power of MaStar spectra for helping to improve the models. This paper represents an update to the parameters that were originally presented with SDSS-IV DR17. The MaStar parameter catalog containing our BestFit results is available on the SDSS-IV DR17 website as part of version 2 of the MaStar stellar parameter value-added catalog.
Psychische Gesundheit von Sexarbeiter*innen in Europa: ein
Scoping-Review
Authors: Mühlen Anna , Rudy Janette , Böckmann Anna , Deimel Daniel
Published: September 2022

Hintergrund: Sexarbeiter*innen erleben aufgrund ihrer Tätigkeit
in der Gesellschaft häufig mangelnde Akzeptanz und Stigmatisierungen.
Daraus resultieren für sie zahlreiche Ausschlussmechanismen und
Belastungsfaktoren, die mit einer erhöhten Vulnerabilität
für psychische Erkrankungen einhergehen können. Zielsetzung:
Identifikation von Studien zur psychischen Situation von
Sexarbeiter*innen in Europa. Methodik: Im Rahmen eines Scoping-Reviews
konnten in den wissenschaftlichen Datenbanken LIVIVO, BASE, PubMed und PSYNDEX
n=12 relevante Studien identifiziert werden, die ab 1990 publiziert
wurden. Ergebnisse: Bei 56–75% der befragten
Sexarbeiter*innen wurde mindestens eine psychische Störung
berichtet. Besonders häufig treten bei den Befragten Depressionen,
Substanzkonsum, Suizidalität und posttraumatischer Stress auf. Die
Ergebnisse zeigen, dass Sexarbeiter*innen vulnerabel für
psychische Belastungsfaktoren und Erkrankungen sind. Eine umfassende
psychosoziale Unterstützung und Beratung ist unter
Berücksichtigung der verschiedenen Arbeitskontexte und Lebenswelten
indiziert.
Auswirkungen des neuen Tierarzneimittelrechts auf die Pharmakotherapie von Honigbienen (Apis mellifera) in Deutschland
Authors: Emmerich Ilka Ute
Published: September 2022

Die im Zuge der EU-Harmonisierung eingeführten neuen arzneimittelrechtlichen Vorschriften für Tierarzneimittel haben auch Auswirkungen auf die Pharmakotherapie von Honigbienenvölkern in Deutschland. Insbesondere die Vorschrift, Tierarzneimittel in Übereinstimmung mit den Zulassungsbedingungen anzuwenden, schränkt nicht nur die Therapiefreiheit der Tierärzte ein, sondern bedeutet auch das Ende der Off-Label-Anwendung zugelassener nicht apothekenpflichtiger Varroazide bei Honigbienen durch Imkernde. Ein Abweichen von den Zulassungsbedingungen ist unabhängig von der Verkaufsabgrenzung nur bei Vorliegen eines sogenannten Therapienotstands im Umwidmungstatbestand möglich. Liegt ein solcher allerdings vor, dürfen bereits in der ersten Umwidmungsstufe Tierarzneimittel für Honigbienen aus anderen Mitgliedsstaaten der europäischen Union angewendet werden, auch wenn wirkstoffgleiche Tierarzneimittel in Deutschland verfügbar sind. Aus diesem Grund geht der Artikel neben den Auswirkungen durch die zulassungskonforme Anwendung auch auf zusätzliche Behandlungsmöglichkeiten bei Honigbienen durch die Harmonisierung des Binnenmarktes ein.
Adjuvante Radiotherapie beim caninen Mastzelltumor
Authors: Betz Daniela Simon
Published: September 2022

Mason SL, Pittaway C, Gil BP, Russak OM, Westlake K, Berlato D, Benoit J, Morris J, Dobson JM. Outcomes of adjunctive radiation therapy for the treatment of mast cell tumors in dogs and assessment of toxicity: A multicenter observational study of 300 dogs. Vet Intern Med. 2021 Nov;35(6):2853–2864.

Radiotherapie wird häufig zur post-operativen Anschlussbehandlung caniner kutaner bzw. subkutaner Mastzelltumoren eingesetzt. Vor allem bei inkomplett resezierten Tumoren oder solchen, bei denen die Resektionsgrenzen in der mikroskopischen Beurteilung nah an den Tumorrädern verlaufen gehört die adjuvante Bestrahlung zu den wichtigen Säulen der Therapie. Demgegenüber steht, dass die Datenlage zu verschiedenen Strahlenprotokollen und deren Behandlungsergebnissen sowie Verträglichkeit verbesserungswürdig erscheint. Ziel dieser Studie war es daher die Effektivität einer post-operativen Radiotherapie bei Mastzelltumoren der Kutis und Subkutis nach mikroskopisch inkompletter Resektion sowie deren Toxizität zu evaluieren.
Populationsstruktur und Haltungsweisen von Neuweltkameliden in Deutschland sowie Fachkunde der Tierhalter
Authors: Ulrich Lisa , Leisen Alina , Wehrend Axel , Wagner Henrik
Published: September 2022

Gegenstand und Ziel Im Rahmen des vom Bundesministerium für Ernährung und Landwirtschaft (BMEL) finanzierten Modell- und Demonstrationsvorhabens (MuD) Tierschutz Projekt zu Neuweltkameliden (NWK) wurden mittels einer bundesweiten Tierhalterumfrage Daten zu unterschiedlichen Aspekten der Tierhaltung von NWK erhoben. Die vorliegende Publikation befasst sich mit dem Bereich Populations- und Betriebsstrukturen, Haltungsweisen, Nutzung und Wissensstand der Tierhalter von Neuweltkameliden in Deutschland.

Material und Methoden Es wurde ein Onlinefragebogen von 550 Tierhaltern aus Deutschland ausgefüllt, wovon 421 (76,5 %) die Umfrage vollständig bearbeiteten. Der Fragebogen enthielt offene und geschlossene Fragen zu Betrieb und Management, zur Haltung, Fütterung, Zucht und Aufzucht, tierärztlicher Versorgung, Gesundheits- und Pflegemanagement, sowie zum Wissenstand der Tierhalter und Einschätzungen vom Verhalten der Tiere. Die unterschiedlichen Fragenkomplexe wurden deskriptiv ausgewertet.

Ergebnisse Die teilnehmenden Betriebe setzen sich aus 365 (66,4 %) reinen Alpakahaltungen, 89 (16,2 %) reinen Lamahaltungen und 93 (16,9 %) Betrieben mit beiden Tierarten zusammen. 3 Betriebe machten keine Angaben zur Tierart. Es wurden insgesamt 7739 NWK, davon 6295 Alpakas und 1444 Lamas erfasst. Die jeweils beliebtesten Rassen sind das Huacaya Alpaka und das Classic Lama. Sowohl in der Alpaka- als auch in der Lamapopulation ist der Anteil an Stuten am größten (53,8 % der Alpakapopulation, 45,0 % der Lamapopulation). Die durchschnittliche Herdengröße beträgt 14,9 Tiere und in den meisten Fällen wird eine feste Gruppe gehalten (56,6 %). Viele der Tierhalter gaben an, ihre Tiere im vergangenen Jahrzehnt erworben zu haben (84,1 % der Alpakahaltungen und 62,6 % der Lamahaltungen). Die meisten Haltungen der Umfrageteilnehmer befinden sich in Bayern, Nordrhein-Westfalen und Baden-Württemberg. Häufig handelt es sich um Hobbybetriebe (51,0 %), die Tiere werden in den meisten Fällen für Wanderungen genutzt und die Wolle verarbeitet (58,0 % bzw. 52,3 %). 76,6 % der erfassten Tiere verfügen über eine Kennzeichnung, am häufigsten mittels Mikrochip, und 84,2 % der Betriebe gaben an, beim Veterinäramt registriert zu sein.

Schlussfolgerung Anhand der Untersuchungsergebnisse ist ein deutlicher Anstieg an Tierhaltungen und Tierzahlen in den letzten Jahren zu verzeichnen. Die Gestaltung von Haltungsstrukturen konnte erfasst werden. Jedoch bleibt die exakte Zahl der Neuweltkameliden in Deutschland, trotz der bestehenden Registrierungspflicht, so lange unbekannt, bis eine systematische zentrale Erfassung von behördlicher Stelle erfolgt.
Influence of Lung Reconstruction Algorithms on Interstitial Lung Pattern Recognition on CT
Authors: Klaus Jeremias B. , Christodoulidis Stergios , Peters Alan A. , Hourscht Cynthia , Loebelenz Laura I. , Munz Jaro , Schroeder Christophe , Sieron Dominik , Drakopoulos Dionysios , Stadler Severin , Heverhagen Johannes T. , Prosch Helmut , Huber Adrian , Pohl Moritz , Mougiakakou Stavroula G. , Christe Andreas , Ebner Lukas
Published: September 2022

Despite current recommendations, there is no recent scientific study comparing the influence of CT reconstruction kernels on lung pattern recognition in interstitial lung disease (ILD).

To evaluate the sensitivity of lung (i70) and soft (i30) CT kernel algorithms for the diagnosis of ILD patterns.

We retrospectively extracted between 15–25 pattern annotations per case (1 annotation = 15 slices of 1 mm) from 23 subjects resulting in 408 annotation stacks per lung kernel and soft kernel reconstructions. Two subspecialized chest radiologists defined the ground truth in consensus. 4 residents, 2 fellows, and 2 general consultants in radiology with 3 to 13 years of experience in chest imaging performed a blinded readout. In order to account for data clustering, a generalized linear mixed model (GLMM) with random intercept for reader and nested for patient and image and a kernel/experience interaction term was used to analyze the results.

The results of the GLMM indicated, that the odds of correct pattern recognition is 12 % lower with lung kernel compared to soft kernel; however, this was not statistically significant (OR 0.88; 95%-CI, 0.73–1.06; p = 0.187). Furthermore, the consultants’ odds of correct pattern recognition was 78 % higher than the residents’ odds, although this finding did not reach statistical significance either (OR 1.78; 95%-CI, 0.62–5.06; p = 0.283). There was no significant interaction between the two fixed terms kernel and experience. Intra-rater agreement between lung and soft kernel was substantial (κ = 0.63 ± 0.19). The mean inter-rater agreement for lung/soft kernel was κ = 0.37 ± 0.17/κ = 0.38 ± 0.17.

There is no significant difference between lung and soft kernel reconstructed CT images for the correct pattern recognition in ILD. There are non-significant trends indicating that the use of soft kernels and a higher level of experience lead to a higher probability of correct pattern identification.

Citation Format
Notwendigkeit und Wege zur Entwicklung von Versorgungszielen
für das Gesundheitssystem in Deutschland – ein Positionspapier
des DNVF
Authors: Neugebauer Edmund , Piwernetz Klaus , Bramesfeld Anke , Deckert Stefanie , Falkai Peter , Gabrys Lars , Hollederer Alfons , Riedel-Heller Steffi G. , Schaller Andrea , Scheibe Madlen , Bierbaum Thomas , Schmitt Jochen , Dreinhöfer Karsten E.
Published: September 2022

Gesundheits- und Versorgungsziele sind eine unverzichtbare Grundvoraussetzung
für ein funktionierendes Gesundheitssystem. Das Dilemma des deutschen
Gesundheitssystems ist, dass es nicht planvoll weiter entwickelt wurde, sondern
dass es historisch gewachsen ist. In den letzten Jahren hat es sich im freien
Spiel der Kräfte zu dem entwickelt, was es heute ist. Den aktuellen
Zustand beschreibt die OECD so: Die Kosten des deutschen Gesundheitssystems
entsprechen nicht den oft nur durchschnittlichen Gesundheitsergebnissen
für die Bevölkerung. Zur Erfüllung der gesetzlichen
Anforderungen (vor allem SGB V §§ 12, 27 und 70) braucht die
Gesundheitsversorgung/das Gesundheitssystem in Deutschland konkrete
Ziele. Eine Orientierung an Versorgungszielen zieht Maßnahmen auf allen
Ebenen der Versorgung nach sich: auf der Makroebene
(Gesamtsystem/gesamte Bevölkerung), auf der Mesoebene
(unterteilt nach Regionen, spezifischen Bevölkerungsgruppen etc.) sowie
auf der Mikroebene ( Patient:innen und Leistungserbringer) Ausgehend von
nationalen und internationalen Erfahrungen zeigt das vorliegende Positionspapier
des DNVF e.V. (Deutsches Netzwerk Versorgungsforschung) das Potenzial, wie
operationalisierte Versorgungsziele eine effektive, finanzierbare und qualitativ
hochwertige Gesundheitsversorgung gewährleisten können. Der
Koalitionsvertrag der Ampelregierung propagiert eine Neuausrichtung mit
Patient:innen bezogenen Versorgungszielen. Jetzt gilt es, aus dieser
Absichtserklärung konkrete und umsetzbare Ziele abzuleiten und dabei
alle wesentlichen Gruppen zu beteiligen. Ergänzend werden in diesem
Prozess Werte und ethische Normen für die Umsetzung vereinbart. Das BMG
(Bundesministerium für Gesundheit) sollte den Prozess der
gesellschaftlichen Willensbildung zur Definition von Nationalen
Versorgungszielen ermöglichen und fördern. Dazu bedarf es einer
klaren politischen Willensbildung. Als Ergebnis liegen am Ende des Prozesses die
Nationalen Versorgungsziele vor, die zusammen mit evidenzbasierten Fakten sowie
mit validen und belastbaren Daten in einem Handbuch „Nationale
Versorgungsziele“ veröffentlicht und gepflegt werden. Die
operative Verantwortung für die Umsetzung könnte bei dem neu zu
gründenden Bundesinstitut für öffentliche Gesundheit
liegen, wie es bereits im Koalitionsvertrag der Ampelkoalition
angekündigt wurde. Das DNVF ist bereit, an der Entwicklung von
Versorgungszielen aktiv mitzuwirken.
A Novel Application of a Generation Model in Foreseeing ‘Future’ Reactions
Authors: Cao Lujing , Wu Yejian , Ma Liefeng , Duan Hongliang , Zhuang Yixin , Xiong Linan , Zhan Zhajun
Published: September 2022

Deep learning is widely used in chemistry and can rival human chemists in certain scenarios. Inspired by molecule generation in new drug discovery, we present a deep-learning-based approach to reaction generation with the Trans-VAE model. To examine how exploratory and innovative the model is in reaction generation, we constructed the dataset by time splitting. We used the Michael addition reaction as a generation vehicle and took these reactions reported before a certain date as the training set and explored whether the model could generate reactions that were reported after that date. We took 2010 and 2015 as time points for splitting the reported Michael addition reaction; among the generated reactions, 911 and 487 reactions were applied in the experiments after the respective split time points, accounting for 12.75% and 16.29% of all reported reactions after each time point. The generated results were in line with expectations and a large number of new, chemically feasible, Michael addition reactions were generated, which further demonstrated the ability of the Trans-VAE model to learn reaction rules. Our research provides a reference for the future discovery of novel reactions by using deep learning.
A new surface design for molecular combing: A dissipative particle dynamics study
Authors: Lin Chensen , Chen Shuo , Xiao Lanlan , Zhao Dongxiao
Published: September 2022

Molecular combing facilitates the investigation of single DNA molecules with a moving water–air interface to immobilize DNA molecules on a solid surface. In this study, we use dissipative particle dynamics to model the three-phase system with complex fluids. We visually demonstrated the DNA deposition process and quantitatively described the degree of DNA linearization. Then, we study the effect of the substrate property on the combing results. Finally, we propose a chemical heterogeneous stripe-patterned substrate that can improve the linearization of deposited DNA chains.
A haloscope amplification chain based on a traveling wave parametric amplifier
Authors: Braggio Caterina , Cappelli Giulio , Carugno Giovanni , Crescini Nicolò , Di Vora Raffaele , Esposito Martina , Ortolan Antonello , Planat Luca , Ranadive Arpit , Roch Nicolas , Ruoso Giuseppe
Published: September 2022

In this paper, we will describe the characterization of an RF amplification chain based on a traveling wave parametric amplifier. The detection chain is meant to be used for dark matter axion searches, and thus, it is coupled to a high Q microwave resonant cavity. A system noise temperature Tsys = (3.3 ± 0.1) K is measured at a frequency of 10.77 GHz, using a novel calibration scheme, allowing for measurement of Tsys exactly at the cavity output port.
The effect of sub-filter scale dynamics in large eddy simulation of turbulence
Authors: Chang Ning , Yuan Zelong , Wang Jianchun
Published: September 2022

We study the effect of sub-filter scale (SFS) dynamics on the accuracy of direct deconvolution models (DDM) in large eddy simulation of isotropic turbulence at different filter-to-grid ratios (FGR), by using several types of invertible filters including the Gaussian, Helmholtz I and II, Butterworth, Chebyshev I and II, Cauchy, Pao, and rapidly decaying filters. We show that the FGR is crucial in controlling errors to ensure an accurate prediction of SFS stresses. In the case of FGR of 1, the DDM models cannot accurately reconstruct SFS stress, since the effect of SFS dynamics on SFS stress is not properly resolved by the coarse grid. The prediction abilities of most DDM models are significantly improved at FGR of 2, giving rise to quite an accurate reconstruction of SFS stresses, except for the situation of Helmholtz I and II filters. All the DDM models give very accurate results at FGR of 4. Moreover, the DDM models are comprehensively compared against various traditional SFS models, including the velocity gradient model, dynamic Smagorinsky model (DSM), dynamic mixed model (DMM), and the approximate deconvolution model. In the a priori study, the correlation coefficients of SFS stress for the DDM are much larger than those of the traditional models. In the a posteriori study, DDM outperforms DSM and DMM models in the prediction of various velocity statistics and instantaneous flow structures. These results indicate that the DDM framework with an appropriate FGR has much potential in developing high-fidelity SFS models in the LES of turbulence.
The electronic and mechanical properties of Fe16N2 up to 150 GPa: First-principles calculation
Authors: Li Weiqi , Ma Xiaojuan , Zhang Le , Xu Quanyu , Wu Xiao
Published: September 2022

The electronic and mechanical properties of a tetragonal Fe–N binary compound have been investigated under extreme pressure using density functional theory with the generalized gradient approximation. The results of formation enthalpy, phonon dispersion, and elastic stability criterion show that an Fe–N binary compound is stable up to 150 GPa. On the one hand, the electronic properties of Fe16N2 have been demonstrated by the band structures and density of states. On the other hand, the elastic constants, shear, and compressional modulus derived from elastic constants impact on compressional velocity (Vp) greatly. The shear modulus of a binary compound with N is about 14.7% lower than the data of pure Fe. The density and Vp of an Fe–N binary compound, which are closer with the value of a preliminary reference earth model (PREM), are lower than the pure Fe's, especially in the part of higher pressure. In addition, the density of an Fe–N binary compound is about 5.3% lower than the Fe's. The effect of the temperature is not considered in this work, but the varying tendency indicates that the light element N incorporating in pure Fe is helpful for building an earth's core model.
Magnetically tunable enhanced performance of CoFe2O4–PVDF nanocomposite film-based piezoelectric nanogenerator
Authors: Mondal Arun , Faraz Mohd , Khare Neeraj
Published: September 2022

Flexible piezoelectric nanogenerator (PENG) using a poly(vinylidene fluoride)–cobalt ferrite (PVDF–CFO) nanocomposite film is prepared in which the output power of the PENG device can be tuned by the application of an external magnetic field. Ferromagnetic CFO nanoparticles were prepared by the hydrothermal method and are incorporated in the PVDF matrix using the drop casting technique. The presence of CFO in the PVDF matrix enhances the ferroelectric β phase fraction of PVDF from 59% to 75% and also provides magnetic tunability to the PENG device. With the application of a 2.1 kG field, there is 2.33 times increment in instantaneous output power of the PENG, which is attributed to a decrease in the resistance of the nanocomposite film due to the alignment of the magnetic moment of CFO nanoparticles leading to a reduction in the scattering of mobile charges. These outcomes open up a possibility in piezomagnetotronic materials through the realization of magneto-sensitive multifunctional PENGs, which can be scaled up for fabricating compact, high-performance, portable devices for smart sensor applications.
Flexible HfO2-based ferroelectric memristor
Authors: Margolin I. , Chouprik A. , Mikheev V. , Zarubin S. , Negrov D.
Published: September 2022

The development of the next generation of flexible electronics for biomedical applications requires the implementation of flexible active elements, potentially microcontrollers. The further step in this direction includes the development of devices for data processing directly on-chip, in particular, devices for neuromorphic computing. One of the key elements put forward within this paradigm is the memristor—the device emulating the plasticity of biological synapses. Due to the internal temporal dynamics of conductance, second-order memristors exhibit the most natural emulation of a biological synapse. Among different types of second-order memristors, ferroelectric memristors show the best cell-to-cell and cycle-to-cycle reproducibility. Here, we demonstrate a flexible ferroelectric second-order memristor on a mica substrate based on the 5-nm-thick polycrystalline Hf0.5Zr0.5O2 film. The conductance (synaptic weight) modulation with ROFF/RON ratio ∼20 is achieved via the gradual switching of the ferroelectric domains affecting the potential barrier in the structure. The devices demonstrate high reproducibility and various synaptic functionalities, including paired-pulse potentiation and paired-pulse depression. Functional properties persist both during static bending and after more than 100 bending cycles with a radius down to 1 cm.
A novel transient-adaptive subcell algorithm with a hybrid application of different collision techniques in direct simulation Monte Carlo (DSMC)
Authors: Stefanov Stefan , Roohi Ehsan , Shoja-Sani Ahmad
Published: September 2022

A novel hybrid transient adaptive subcell (TAS) direct simulation Monte Carlo (DSMC) algorithm is proposed to simulate rarefied gas flows in a wide range of Knudsen numbers. It is derived and analyzed by using a time and spatial discrete operator approach based on the non-homogeneous, local N-particle kinetic equation, first proposed by Stefanov. The novel algorithm is considered together with the standard and hybrid collision algorithms built on uniform grids. The standard collision algorithm uses only one single scheme—the NoTime Counter (NTC), or the Generalized or Simplified Bernoulli trials (GBT, SBT). The hybrid algorithm employs NTC, GBT, or SBT depending on the instantaneous number of particles in the considered cell. The novel hybrid TAS algorithm benefits from both the hybrid collision approach and the transient adaptive subcell grid covering each collision cell to achieve a uniform accuracy of order O(Δt, Δr) independently of the number of particles in the cells. To this aim, a local time step is defined as coherent with the TAS grid covering the corresponding collision cell. The novel hybrid TAS algorithm is tested on two-dimensional benchmark problems: supersonic rarefied gas flow past of a flat plate under an angle of incidence and pressure-driven gas flow in a microchannel. The results obtained by the hybrid TAS algorithm are compared to those obtained by the standard algorithms and the available Bird's DS2V code using nearest neighbor collision and open-source OpenFOAM code. The comparison shows an excellent accuracy of the suggested algorithm in predicting the flow field.
Laminar flow velocity profile measurement from magnetic resonance spin echoes at incomplete polarization
Authors: Guo Jiangfeng , Lawrence Maggie , Adair Alexander , Newling Benedict , Balcom Bruce J.
Published: September 2022

Laminar flow velocity profiles are directly related to the rheological properties of the flowing fluids. Magnetic resonance spin echo measurements at complete polarization, with a flow-oriented magnetic field gradient, can be utilized to determine the velocity profile of laminar flow in a circular pipe. However, fluids with a long spin-lattice relaxation time will not have time to completely polarize before signal acquisition in typical applications. This will restrict applications of the method, and modification of the original methodology is required to work with the general case of incomplete polarization. In this paper, magnetic resonance spin echo measurements at incomplete polarization with a flow-oriented magnetic field gradient are employed to determine the velocity profile of laminar flow in a circular pipe. The governing equations describing phase shifts and magnitude changes of odd echoes for laminar flows were derived, at incomplete polarization, based on the flow behavior index, an effective polarization length, spin-lattice relaxation time, and the average velocity. The objective function for least squares minimization was constructed, based on the first odd echo phase shifts and magnitude changes at different echo times, to solve for the flow behavior index and average velocity. The Nelder–Mead algorithm was employed to minimize the objective function. Discrete simulations for three kinds of laminar flows in a circular pipe, that is, shear-thickening flow, Poiseuille flow, and shear-shinning flow, were employed to validate the proposed method. Magnetic resonance experiments for Poiseuille flow were undertaken for further verification.
Capabilities and limits of the unitary coupled-cluster approach with generalized two-body cluster operators
Authors: Köhn Andreas , Olsen Jeppe
Published: September 2022

Unitary cluster expansions of the electronic wavefunction have recently gained much interest because of their use in conjunction with quantum algorithms. In this contribution, we investigate some aspects of an ansatz, using generalized two-body excitation operators, which have been considered in some recent studies on quantum algorithms for quantum chemistry. Our numerical results show that, in particular, two-body operators with effective particle–hole excitation level of one in connection with the usual particle–hole double excitation operators lead to a very accurate, yet compact representation of the wavefunction. Generalized two-body operators with effective excitation rank zero have a considerably less pronounced effect. We compare with standard and unitary coupled-cluster expansions and show that the above mentioned approach matches or even surpasses the accuracy of expansions with three-body particle–hole excitations, in particular at the onset of strong correlation. A downside of the approach is that it is rather difficult to rigorously converge it to its variational minimum.
An improved lattice Boltzmann model for fluid–fluid–solid flows with high viscosity ratio
Authors: He Qiang , Huang Weifeng , Yin Yuan , Hu Yang , Li Yanwen , Li Decai
Published: September 2022

In this paper, we present an improved lattice Boltzmann model for fluid–fluid–solid (FFS) flows with a high viscosity ratio. The bounce-back particle model is combined with the Shan–Chen (SC) multicomponent model. We extend the bounce-back scheme based on velocity interpolation and a fresh-node initialization approach with second-order accuracy to moving particles within the framework of the multicomponent model. An improved virtual solid density model for wetting boundary conditions is employed to implement contact angles on curved boundaries. We examine the factors that lead to the violation of mass conservation, and an easy redistributing method is developed to fix the mass leakage issue. The combined multiphase particle model is able to simulate FFS flows with a high viscosity ratio of up to 1000 while preserving the total mass of the two fluids. The performance of the approach is tested by a variety of numerical experiments. The dynamic behaviors of moving contact lines on the curved boundary are validated by a droplet wetting on a solid particle. The model is then applied to simulate dynamic FFS problems, such as particle wetting at the fluid interface and particle motion through a fluid–fluid interface. According to the simulation results, the present model is capable of capturing the total force exerted on a particle by the fluid and the interface. However, the SC-type fluid–solid interaction force does not equal the capillary force in the present model. Finally, the self-assembly process of two floating particles on a liquid–liquid interface is investigated.
Modeling coupled single cell electroporation and thermal effects from nanosecond electric pulse trains
Authors: Milestone W. , Hu Q. , Loveless A. M. , Garner A. L. , Joshi R. P.
Published: September 2022

A distributed circuit approach is used to simulate the development of electric potentials across a cell membrane and the resulting poration dynamics for ∼700 ns duration voltage pulses. Besides electric field effects, temperature increases from a pulse train are included on an equal footing to probe heating effects. The results show (i) strong heating and power dissipation at the membrane in keeping with previous simpler models, (ii) an initial spike in the membrane temperature within 100 ns timescales, (iii) a monotonic increase in membrane temperature with successive pulses to about 8 K over twelve pulses within roughly 10 μs, and (iv) large temperature gradients in excess of 2 × 107 K/m at the polar membrane region indicative of a strong source for thermo-diffusive transport. Our results suggest that inherent heating during repeated pulse application may be used to tailor excitation sequences for maximal cellular transport, broaden the permeabilization beyond the polar regions for greater transmembrane conduction, and lower the electric field thresholds for greater efficiency in longer duration irreversible electroporation protocols. More generally, the present analysis represents an initial step toward a comprehensive analysis-based optimization for tumor treatment that could select waveforms for tissues, factor in heating effects (whether for synergistic action or to ascertain safe operating limits), and engineer temporal manipulation of wavetrains to synchronize with timescales of selective bio-processes of interest for desired transient responses.