bluuebunny/crossref_metadata_2025 huggingface dataset:
An individual based model of female brown crab movements in the western English channel: modelling migration behaviour
Authors: Hart Paul J B , Pearson Emma , Hunter Ewan
Published: October 2023

An individual based model (IBM) of the female brown crabCancer paguruspopulation exploited off South Devon, UK is described. Size dependent movement rules are ascribed to individuals based on previous observations of predominantly westward migration down the English Channel. Two additional versions of the movement rules explored whether the empirically derived rule was necessary to model the temporal and spatial distribution of crabs. Local crab movement was dependent on substrate type and water depth. Females prefer a soft substrate in which they can bury when temperatures are low or they have eggs to incubate. Crabs have size dependent depth preferences with larger crabs preferring greater depths. Two recruitment functions are used which relate the number of incoming crabs to the sea surface temperature five years earlier. Model outputs were tested against 10 years of logbook data from three crab fishers and against data from a year-long sampling programme on eight of the vessels exploiting the area. The model reproduces the long-term pattern which is mostly temperature driven. Spatial variation in catch is captured effectively by the model with more crabs being caught in the east of the area than the west and more caught offshore than inshore. The significance of the results is discussed in relation to the crab life cycle, management of the fishery and the potential effects of increasing temperatures.
Hydrobiogeochemical Controls on the Delivery of Dissolved Organic Matter to Boreal Headwater Streams
Authors: Roebuck J. Alan , Prestegaard Karen , Gaviria Christian , Myers‐Pigg Allison , Ziegler Susan E.
Published: October 2023

Understanding controls on the delivery of dissolved organic matter (DOM) from terrestrial to aquatic systems is key for constraining carbon balances and fluxes in boreal headwater catchments. The largest export of DOM generally occurs during intense periods of water delivery to the landscape (e.g., rain events); however, the timing and magnitude of DOM is complicated by geomorphological, hydrometeorological, and biogeochemical variability. To better assess mechanisms controlling the delivery of DOM to boreal streams, DOM was investigated in two morphologically distinct catchments of an experimental forest watershed in western Newfoundland, one dominated by low relief wetlands and the other by steep hillslopes. The DOM was compared during two fall storms of similar magnitude but contrasting moisture conditions during the autumn transition. Variable concentrations and optical character highlighted antecedent conditions are important for the delivery of DOM to boreal streams. Concentration‐discharge relationships with stream hydrograph separation analysis suggest preferential flowpaths through shallow mineral horizons as a key pathway for delivery of DOM in the hillslope dominated catchment compared to rapid input from near‐stream wetlands in the low relief catchment. Loss of DOM via preferential pathways suggests an additional mechanism for surface soil carbon loss not directly informed by lateral flow and soil hydrology, which has important implications for our conceptualization and modeling of carbon fluxes in boreal systems. These results suggest watershed scale responses of DOM in boreal headwater catchments are complex, and better linkages between catchment scale hydrology and landscape hydrobiogeochemistry are required to constrain terrestrial to aquatic carbon fluxes in boreal landscapes.
Arctic Warming Triggers Abrupt Ecosystem Shift in North America’s Deepest Lake
Authors: Katz Cheryl
Published: October 2023

Great Slave Lake’s huge cold water mass shielded it from impacts of the rapidly warming climate—until now.
Constraining the Lithospheric Discontinuity Structure Beneath Hawaiʻi Using Teleseismic Receiver Functions
Authors: Herr Brandon , Delph Jonathan
Published: October 2023

The Hawaiian Islands represent the youngest portion of the long‐lived Hawaiian‐Emperor Seamount chain sourced from hotspot volcanism on the northwesterly moving Pacific plate. Despite being one of the best studied hotspots on Earth, our understanding of the lithospheric discontinuity structure of Hawaiʻi is inhibited by a lack of a long‐term distributed broadband seismic network and lithospheric‐scale imaging of other oceanic hotspots. In this study, we analyze 3,530 teleseismic waveforms from 1,130 events recorded at 47 stations to compute P‐wave radial receiver functions. We then incorporate an elevation correction to adaptive common conversion point stacking to create a 3D discontinuity volume of the lithospheric structure associated with an ocean island hotspot. We find a positive amplitude conversion consistently at ∼12 km below sea level, likely representing the crust‐mantle transition below much of the island. However, this conversion occurs at only ∼6 km below Kīlauea, where local tomography images a zone of high P‐wave velocities (>7 km/s) within the crust and deformation of olivine phenocrysts within a magmatic reservoir is thought to occur. At this location, seismicity also extends vertically to 35 km depth before merging with an interpreted sill complex at ∼40 km. We interpret this anomalously shallow high amplitude discontinuity as an olivine‐dominated magmatic reservoir with an estimated maximum 5% melt over the resolution of our data at crustal depths. This represents the shallow seismic signature of a much more extensive magma system extending to depth. These images provide a better understanding of the magmatic structure associated with oceanic hotspot volcanoes.
Effect of Multiscale Cracks on Seismic Wave Propagation in Tight Sandstones
Authors: Ba Jing , Zhu Hesong , Zhang Lin , Carcione José M.
Published: October 2023

Seismic wave propagation is affected by wave‐induced local fluid flow between stiff pores and multiscale fractures. To investigate this phenomenon, forced vibration (1–100 Hz) and ultrasonic (106 Hz) measurements are performed on two tight sandstones with complex pore geometry in dry and water‐saturated scenarios. Porosity, permeability, and ultrasonic velocities were also measured at different differential pressures. The results indicate that the nonlinear behavior of these properties is strongly influenced by the presence of cracks, and the correlations between the permeability/ultrasonic velocities and porosity are different. A wave propagation model is then developed in which penny‐shaped cracks are inclusions introduced stepwise into a porous medium to describe the wave anelasticity in a wide frequency band at different pressures. As a result, the model provides good agreement with the measured P‐wave velocity dispersion, and the pore aspect ratio spectrum and crack radii are determined. We then compare the estimated crack radii and pore size distributions from nuclear magnetic resonance spectroscopy. Published data of a tight sandstone and a low porosity sandstone in the frequency range (2–200, 106) and (1–3,000) Hz at different differential pressures are also analyzed to validate the model. The aspect ratios, volume fractions, and radii of pores/cracks are used to describe the measured permeability. The present work can provide new insights into the geophysical properties of reservoir rocks with complex pore geometry.
Effect of Temperature and Water Droplets on Production of Prodigious Hydrogen Oxides by Electrical Discharges
Authors: Jenkins J. M. , Brune W. H.
Published: October 2023

Recently, electrical discharges have been identified as a potentially significant source of the atmosphere's most important oxidant, the hydroxyl radical. Measurements of hydroxyl, the closely related hydroperoxyl radical, and the nitrogen oxides from sparks and subvisible discharges were made in the laboratory under different environmental and electrical conditions representing those found in the troposphere. However, there were still several conditions not yet investigated that could impact hydroxyl and hydroperoxyl production in electrical discharges. In this study, the production of electrically generated hydroxyl and hydroperoxyl (LHOx) and nitrogen oxides (LNOx) was measured under three new conditions not tested previously, including lower pressure, different temperatures, and the presence of cloud droplet‐sized water droplets. In spark discharges, LHOx was mostly independent of pressure, increased with increasing temperature, and was unaffected by the water droplets. LNOx generation was independent of temperature from −10 to 40°C and the presence of water droplets, but increased 1.5‐fold with decreasing pressure. LNOx generation was also found to be sensitive to changes in spark intensity and air flow in the laboratory setup. Increasing temperature also made it more likely that a discharge was visible instead of subvisible, but did not impact LHOx production in subvisible discharges. Even under these new conditions, the laboratory results agree with results of LHOx from a field campaign, demonstrating the relevance of the laboratory experiments to the atmosphere.
Studying the Fixing Rate of GPS PPP Ambiguity Resolution Under Different Geomagnetic Storm Intensities
Authors: Luo Xiaomin , Chen Zhuang , Gu Shengfeng , Yue Neng , Yue Tao
Published: October 2023

Global Positioning System (GPS) Precise Point Positioning (PPP) with correct fixing ambiguity resolution (AR) can reach cm‐mm level positioning accuracy. However, this accuracy can be degraded by the geomagnetic storm effects. To comprehensively investigate the ambiguity resolved percentage (ARP) of GPS kinematic PPP, referred to as PPP‐ARP, under different intensities of geomagnetic storms, based on the Natural Resources Canada's Canadian Spatial Reference System (CSRS) PPP, this study for the first time gives the correlation between the PPP‐ARP and storm intensity using 67 storms occurred in the past 5 years of 2018–2022. Experimental results indicate that the PPP‐ARP decreases gradually as the increase of geomagnetic storm intensity. Under quiet and low geomagnetic conditions (Dstmin > −50 nT), the PPP‐ARP of global GNSS stations can achieve more than 96%, while these during strong storms (Dstmin ≤ −100 nT) are generally lower than 90.0%, especially for the PPP‐ARP of some stations located at low latitudes which are lower than 40.0%. The mechanism of PPP‐ARP decrease under geomagnetic storms is mainly due to the cycle slips and even loss of lock of GNSS signals caused by the storms induced ionospheric disturbances and scintillations. In addition, different from many previous studies, we found that the CSRS‐PPP with AR can achieve good positioning accuracy (3D RMS <0.2 m) even under strong geomagnetic storms.
Microbial drivers of DMSO reduction and DMS-dependent methanogenesis in saltmarsh sediments
Authors: Tebbe Dennis Alexander , Gruender Charlotte , Dlugosch Leon , Lõhmus Kertu , Rolfes Sönke , Könneke Martin , Chen Yin , Engelen Bert , Schäfer Hendrik
Published: October 2023

Saltmarshes are highly productive environments, exhibiting high abundances of organosulfur compounds. Dimethylsulfoniopropionate (DMSP) is produced in large quantities by algae, plants, and bacteria and is a potential precursor for dimethylsulfoxide (DMSO) and dimethylsulfide (DMS). DMSO serves as electron acceptor for anaerobic respiration leading to DMS formation, which is either emitted or can be degraded by methylotrophic prokaryotes. Major products of these reactions are trace gases with positive (CO2, CH4) or negative (DMS) radiative forcing with contrasting effects on the global climate. Here, we investigated organic sulfur cycling in saltmarsh sediments and followed DMSO reduction in anoxic batch experiments. Compared to previous measurements from marine waters, DMSO concentrations in the saltmarsh sediments were up to ~300 fold higher. In batch experiments, DMSO was reduced to DMS and subsequently consumed with concomitant CH4 production. Changes in prokaryotic communities and DMSO reductase gene counts indicated a dominance of organisms containing the Dms-type DMSO reductases (e.g., Desulfobulbales, Enterobacterales). In contrast, when sulfate reduction was inhibited by molybdate, Tor-type DMSO reductases (e.g., Rhodobacterales) increased. Vibrionales increased in relative abundance in both treatments, and metagenome assembled genomes (MAGs) affiliated to Vibrio had all genes encoding the subunits of DMSO reductases. Molar conversion ratios of <1.3 CH4 per added DMSO were accompanied by a predominance of the methylotrophic methanogens Methanosarcinales. Enrichment of mtsDH genes, encoding for DMS methyl transferases in metagenomes of batch incubations indicate their role in DMS-dependent methanogenesis. MAGs affiliated to Methanolobus carried the complete set of genes encoding for the enzymes in methylotrophic methanogenesis.
Electromagnetic signatures of a chiral quantum spin liquid
Authors: Banerjee Saikat , Zhu Wei , Lin Shi-Zeng
Published: October 2023

Quantum spin liquids (QSL) have emerged as a captivating subject within interacting spin systems that exhibit no magnetic ordering even at the lowest temperature accessible experimentally. However, definitive experimental evidence remains elusive. In light of the recent surge in theoretical and experimental interest in the half-filled Hubbard model on a triangular lattice, which offers the potential for stabilizing a chiral QSL, we investigate the electromagnetic signatures of this phase to facilitate experimental detection. Utilizing a combination of parton mean-field theory and unbiased density-matrix renormalization group calculations, we systematically examine the electrical charge and orbital electrical current associated with a spinon excitation in the chiral QSL. Additionally, we calculate the longitudinal and transverse optical conductivities below the Mott gap. Furthermore, employing quantum field theory analysis, we unravel the connection between spinon excitations and emergent as well as physical gauge fields. Our results demonstrate that the chiral QSL phase exhibits a distinct electromagnetic response, even within a Mott insulator regime. This finding holds great potential for enabling the experimental detection of this long-sought-after phase.
Enhanced protective efficacy of a thermostable RBD-S2 vaccine formulation against SARS-CoV-2 and its variants
Authors: Mittal Nidhi , Kumar Sahil , Rajmani Raju S. , Singh Randhir , Lemoine Céline , Jakob Virginie , BJ Sowrabha , Jagannath Nayana , Bhat Madhuraj , Chakraborty Debajyoti , Pandey Suman , Jory Aurélie , SA Suba Soundarya , Kleanthous Harry , Dubois Patrice , Ringe Rajesh P. , Varadarajan Raghavan
Published: October 2023

With the rapid emergence of variants of concern (VOC), the efficacy of currently licensed vaccines has reduced drastically. VOC mutations largely occur in the S1 subunit of Spike. The S2 subunit of SARS-CoV-2 is conserved and thus more likely to elicit broadly reactive immune responses that could improve protection. However, the contribution of the S2 subunit in improving the overall efficacy of vaccines remains unclear. Therefore, we designed, and evaluated the immunogenicity and protective potential of a stabilized SARS-CoV-2 Receptor Binding Domain (RBD) fused to a stabilized S2. Immunogens were expressed as soluble proteins with approximately fivefold higher purified yield than the Spike ectodomain and formulated along with Squalene-in-water emulsion (SWE) adjuvant. Immunization with S2 alone failed to elicit a neutralizing immune response, but significantly reduced lung viral titers in mice challenged with the heterologous Beta variant. In hamsters, SWE-formulated RS2 (a genetic fusion of stabilized RBD with S2) showed enhanced immunogenicity and efficacy relative to corresponding RBD and Spike formulations. Despite being based on the ancestral Wuhan strain of SARS-CoV-2, RS2 elicited broad neutralization, including against Omicron variants (BA.1, BA.5 and BF.7), and the clade 1a WIV-1 and SARS-CoV-1 strains. RS2 elicited sera showed enhanced competition with both S2 directed and RBD Class 4 directed broadly neutralizing antibodies, relative to RBD and Spike elicited sera. When lyophilized, RS2 retained antigenicity and immunogenicity even after incubation at 37 °C for a month. The data collectively suggest that the RS2 immunogen is a promising modality to combat SARS-CoV-2 variants.
Hemoglobin signal network mapping reveals novel indicators for precision medicine
Authors: Barbour Randall L. , Graber Harry L.
Published: October 2023

Precision medicine currently relies on a mix of deep phenotyping strategies to guide more individualized healthcare. Despite being widely available and information-rich, physiological time-series measures are often overlooked as a resource to extend insights gained from such measures. Here we have explored resting-state hemoglobin measures applied to intact whole breasts for two subject groups – women with confirmed breast cancer and control subjects – with the goal of achieving a more detailed assessment of the cancer phenotype from a non-invasive measure. Invoked is a novel ordinal partition network method applied to multivariate measures that generates a Markov chain, thereby providing access to quantitative descriptions of short-term dynamics in the form of several classes of adjacency matrices. Exploration of these and their associated co-dependent behaviors unexpectedly reveals features of structured dynamics, some of which are shown to exhibit enzyme-like behaviors and sensitivity to recognized molecular markers of disease. Thus, findings obtained strongly indicate that despite the use of a macroscale sensing method, features more typical of molecular-cellular processes can be identified. Discussed are factors unique to our approach that favor a deeper depiction of tissue phenotypes, its extension to other forms of physiological time-series measures, and its expected utility to advance goals of precision medicine.
Continuous short-term acclimation to moderate cold elicits cardioprotection in rats, and alters β-adrenergic signaling and immune status
Authors: Marvanova Aneta , Kasik Petr , Elsnicova Barbara , Tibenska Veronika , Galatik František , Hornikova Daniela , Zvolska Veronika , Vebr Pavel , Vodicka Petr , Hejnova Lucie , Matous Petr , Szeiff Bacova Barbara , Sykora Matus , Novotny Jiri , Neuzil Jiri , Kolar Frantisek , Novakova Olga , Zurmanova Jitka M.
Published: October 2023

Moderate cold acclimation (MCA) is a non-invasive intervention mitigating effects of various pathological conditions including myocardial infarction. We aim to determine the shortest cardioprotective regimen of MCA and the response of β1/2/3-adrenoceptors (β-AR), its downstream signaling, and inflammatory status, which play a role in cell-survival during myocardial infarction. Adult male Wistar rats were acclimated (9 °C, 1–3-10 days). Infarct size, echocardiography, western blotting, ELISA, mitochondrial respirometry, receptor binding assay, and quantitative immunofluorescence microscopy were carried out on left ventricular myocardium and brown adipose tissue (BAT). MultiPlex analysis of cytokines and chemokines in serum was accomplished. We found that short-term MCA reduced myocardial infarction, improved resistance of mitochondria to Ca2+-overload, and downregulated β1-ARs. The β2-ARs/protein kinase B/Akt were attenuated while β3-ARs translocated on the T-tubular system suggesting its activation. Protein kinase G (PKG) translocated to sarcoplasmic reticulum and phosphorylation of AMPKThr172 increased after 10 days. Principal component analysis revealed a significant shift in cytokine/chemokine serum levels on day 10 of acclimation, which corresponds to maturation of BAT. In conclusion, short-term MCA increases heart resilience to ischemia without any negative side effects such as hypertension or hypertrophy. Cold-elicited cardioprotection is accompanied by β1/2-AR desensitization, activation of the β3-AR/PKG/AMPK pathways, and an immunomodulatory effect.
PPARα activation promotes liver progenitor cell-mediated liver regeneration by suppressing YAP signaling in zebrafish
Authors: Kim Minwook , So Juhoon , Shin Donghun
Published: October 2023

Despite the robust regenerative capacity of the liver, prolonged and severe liver damage impairs liver regeneration, leading to liver failure. Since the liver co-opts the differentiation of liver progenitor cells (LPCs) into hepatocytes to restore functional hepatocytes, augmenting LPC-mediated liver regeneration may be beneficial to patients with chronic liver diseases. However, the molecular mechanisms underlying LPC-to-hepatocyte differentiation have remained largely unknown. Using the zebrafish model of LPC-mediated liver regeneration, Tg(fabp10a:pt-β-catenin), we present that peroxisome proliferator-activated receptor-alpha (PPARα) activation augments LPC-to-hepatocyte differentiation. We found that treating Tg(fabp10a:pt-β-catenin) larvae with GW7647, a potent PPARα agonist, enhanced the expression of hepatocyte markers and simultaneously reduced the expression of biliary epithelial cell (BEC)/LPC markers in the regenerating livers, indicating enhanced LPC-to-hepatocyte differentiation. Mechanistically, PPARα activation augments the differentiation by suppressing YAP signaling. The differentiation phenotypes resulting from GW7647 treatment were rescued by expressing a constitutively active form of Yap1. Moreover, we found that suppression of YAP signaling was sufficient to promote LPC-to-hepatocyte differentiation. Treating Tg(fabp10a:pt-β-catenin) larvae with the TEAD inhibitor K-975, which suppresses YAP signaling, phenocopied the effect of GW7647 on LPC differentiation. Altogether, our findings provide insights into augmenting LPC-mediated liver regeneration as a regenerative therapy for chronic liver diseases.
Theoretical analysis of immunochromatographic assay and consideration of its operating parameters for efficient designing of high-sensitivity cardiac troponin I (hs-cTnI) detection
Authors: Agarwal Rahul , Martinez-Chapa Sergio Omar , Madou Marc Jozef
Published: October 2023

Troponin is the American College of Cardiology and American Heart Association preferred biomarker for diagnosing acute myocardial infarction (MI). We provide a modeling framework for high sensitivity cardiac Troponin I (hs-cTnI) detection in chromatographic immunoassays (flow displacement mode) with an analytical limit of detection, i.e., LOD < 10 ng/L. We show that each of the various control parameters exert a significant influence over the design requirements to reach the desired LOD. Additionally, the design implications in a multiplexed fluidic network, as in the case of Simple Plex™ Ella instrument, are significantly affected by the choice of the number of channels or partitions in the network. We also provide an upgrade on the existing LOD equation to evaluate the necessary minimum volume to detect a particular concentration by considering the effects of stochastics and directly incorporating the target number of copies in each of the partitions in case of multiplexed networks. Even though a special case of cTnI has been considered in this study, the model and analysis are analyte agnostic and may be applied to a wide class of chromatographic immunoassays. We believe that this contribution will lead to more efficient designing of the immunochromatographic assays.
Detection and localization of caries and hypomineralization on dental photographs with a vision transformer model
Authors: Felsch Marco , Meyer Ole , Schlickenrieder Anne , Engels Paula , Schönewolf Jule , Zöllner Felicitas , Heinrich-Weltzien Roswitha , Hesenius Marc , Hickel Reinhard , Gruhn Volker , Kühnisch Jan
Published: October 2023

Caries and molar-incisor hypomineralization (MIH) are among the most prevalent diseases worldwide and need to be reliably diagnosed. The use of dental photographs and artificial intelligence (AI) methods may potentially contribute to realizing accurate and automated diagnostic visual examinations in the future. Therefore, the present study aimed to develop an AI-based algorithm that can detect, classify and localize caries and MIH. This study included an image set of 18,179 anonymous photographs. Pixelwise image labeling was achieved by trained and calibrated annotators using the Computer Vision Annotation Tool (CVAT). All annotations were made according to standard methods and were independently checked by an experienced dentist. The entire image set was divided into training (N = 16,679), validation (N = 500) and test sets (N = 1000). The AI-based algorithm was trained and finetuned over 250 epochs by using image augmentation and adapting a vision transformer network (SegFormer-B5). Statistics included the determination of the intersection over union (IoU), average precision (AP) and accuracy (ACC). The overall diagnostic performance in terms of IoU, AP and ACC were 0.959, 0.977 and 0.978 for the finetuned model, respectively. The corresponding data for the most relevant caries classes of non-cavitations (0.630, 0.813 and 0.990) and dentin cavities (0.692, 0.830, and 0.997) were found to be high. MIH-related demarcated opacity (0.672, 0.827, and 0.993) and atypical restoration (0.829, 0.902, and 0.999) showed similar results. Here, we report that the model achieves excellent precision for pixelwise detection and localization of caries and MIH. Nevertheless, the model needs to be further improved and externally validated.
Lenvatinib activates anti-tumor immunity by suppressing immunoinhibitory infiltrates in the tumor microenvironment of advanced hepatocellular carcinoma
Authors: Yamauchi Masami , Ono Atsushi , Amioka Kei , Fujii Yasutoshi , Nakahara Hikaru , Teraoka Yuji , Uchikawa Shinsuke , Fujino Hatsue , Nakahara Takashi , Murakami Eisuke , Okamoto Wataru , Miki Daiki , Kawaoka Tomokazu , Tsuge Masataka , Imamura Michio , Hayes C. Nelson , Ohishi Waka , Kishi Takeshi , Kimura Mizuki , Suzuki Natsumi , Arihiro Koji , Aikata Hiroshi , Chayama Kazuaki , Oka Shiro
Published: October 2023

Background

Lenvatinib, a multiple receptor tyrosine kinase inhibitor, might exert antitumor effects via tumor immune modulation. However, changes in the tumor immune microenvironment induced by lenvatinib are poorly understood. We investigated the effect of lenvatinib on immune features in clinical samples from patients with hepatocellular carcinoma.

Methods

Fifty-one patients with advanced hepatocellular carcinoma who received lenvatinib monotherapy as first-line treatment were enrolled. We collected blood sample (n = 51) and tumor tissue (n, baseline/four weeks after treatment initiation/post-progression = 50/8/12). DNA, RNA, and proteins extracted from the tissues were subjected to multi-omics analysis, and patients were classified into two groups according to baseline immune status. Each group was investigated in terms of the dynamics of tumor signaling. We also longitudinally analyzed circulating immune proteins and chemokines in peripheral blood.

Results

Here we show that lenvatinib has similar anti-tumor efficacy with objective response rate and progression-free survival in both Immune-Hot and Immune-Cold subtypes. Immune signatures associated with T-cell functions and interferon responses are enriched in the early phase of treatment, while signatures associated with immunoinhibitory cells are downregulated along with efficient vascular endothelial growth factor receptor and fibroblast growth factor receptor blockades. These findings are supported by imaging mass cytometry, T-cell receptor repertoire analysis and kinetics of circulating proteins. We also identify interleukin-8 and angiopoietin-2 as possible targets of intervention to overcome resistance to existing immunotherapies.

Conclusions

Our findings show the ability of lenvatinib to modulate tumor immunity in clinical samples of hepatocellular carcinoma.
Controllable deposition of dispersed Pd nanoparticles on ZnO for Suzuki–Miyaura cross-coupling reactions
Authors: Bressi Viviana , Len Thomas , Polidoro Daniele , Esposito Roberto , Mazur Michal , Selva Maurizio , Espro Claudia , Luque Rafael
Published: October 2023

Precise placement of Palladium (Pd) nanoparticles onto ZnO surfaces, resulting in improved performance in Suzuki–Miyaura cross-coupling processes due to accurate catalyst dispersion.
Revealing the intrinsic nature of Ni-, Mn-, and Y-doped CeO2 catalysts with positive, additive, and negative effects on CO oxidation using operando DRIFTS-MS
Authors: Fang Shiyu , Sun Yan , Xu Jiacheng , Zhang Tiantian , Wu Zuliang , Li Jing , Gao Erhao , Wang Wei , Zhu Jiali , Dai Lianxin , Liu Weihua , Zhang Buhe , Zhang Junwei , Yao Shuiliang
Published: October 2023

Ni-, Mn-, Y-doped CeO2 catalysts are prepared using aerosol pyrolysis. The intrinsic nature of the doping effects (positive, additive, and negative) is revealed using operando DRIFTS-MS. The mechanism of CO oxidation is proposed.
Ab initio rate coefficients for the reaction of OH and H2O2 under upper troposphere and lower stratosphere conditions
Authors: Nguyen Thanh Lam , Stanton John F.
Published: October 2023

The reaction between hydrogen peroxide (H2O2) and hydroxyl radical (OH) plays an important role in the upper troposphere and lower stratosphere (UTLS).
Formation of nanoporous aerogels from defatted rice bran via supercritical carbon dioxide drying
Authors: Kaur Sumanjot , Chen Jingyi , Ubeyitogullari Ali
Published: October 2023

This study converts underutilized defatted rice bran into high-value nanoporous starch and protein aerogels using supercritical carbon dioxide drying. The generated aerogels can be used for the development of functional foods.
Synthesis, biological and molecular modelling for 1,3,4-thiadiazole sulfonyl thioureas: bacterial and fungal activity
Authors: Dinh Thanh Nguyen , Ngoc Toan Vu , Thi Kim Giang Nguyen , Thi Kim Van Hoang , Son Hai Do , Minh Tri Nguyen , Ngoc Toan Duong
Published: October 2023

Sulfonylthioureas of 2-amino-1,3-thiadiazoles and 4-toluenesulfonyl isocyanate had inhibitions for bacteria, fungi, S. aureus DNA gyrase, TopoIV and DHF reductase. IFD, MM-GBSA and MD were performed.
Analytical solution for expandable polyurethane grouting in a rock fracture
Authors: Hao Meimei , El Tani Mohamed , Li Xiaolong
Published: October 2023

Expandable polyurethane grout has been extensively utilized for the reinforcement and sealing of rock fractures. The diffusion mechanism of this grout is particularly unique, owing to the time-dependent characteristics of both its density and viscosity. However, the non-synchronous relationship between the change in diffusion radius and pressure poses challenges in deriving analytical solutions. In light of this, our study presents an innovative analytical model to effectively simulate the diffusion behavior of expandable polyurethane within rock fractures. Notably, this model considers both the self-expanding source and the convective driving force. The outcomes of our research demonstrate that spread and pressure exhibit distinct characteristic times, allowing us to employ the same equations with diverse parameters, yielding a semi-deterministic approach. In this approach, the first run of the model is deterministic while the second entails empirical considerations. Further, a comparison of analytical results with experimental injections was made involving varying grouting quantities, revealing excellent agreement between the measured and calculated pressures. The present model can be employed for fitting and real-time monitoring after calibration, enabling the exploration of conventional stop criteria, as well as refusal and mass criteria. Additionally, this model facilitates the formulation of conditions to effectively achieve the target, considering vital factors such as the time-spread relation, expansion ratio, and gel time.
Scoring-Tool zu Identifizierung von Patienten mit erhöhtem Risiko für Arzneimittel-bezogene Probleme- Bericht einer Punkt-Prävalenzuntersuchung bei Aufnahme im Krankenhaus
Authors: Berger Saskia , Hilgarth Heike , Fischer Andreas , Remane Yvonne , Schmitt Jochen , Knoth Holger
Published: October 2023

Einleitung Die Arzneimitteltherapie wird als Hochrisiko-Prozess bezeichnet und bedarf besonderer Aufmerksamkeit, insbesondere an den Sektorengrenzen. Pharmazeutische Dienstleistungen wie zum Beispiel eine Medikationsanalyse sind geeignete Maßnahmen zur Verbesserung der Arzneimitteltherapiesicherheit. Sie sind wirksam bei der Erkennung und Behebung von Arzneimittel-bezogenen Problemen. Risiko-Scoring-Tools sind in der Literatur als hilfreiches Instrument zur priorisierten Medikationsanalyse von Patient:innen mit Risiko für Arzneimittel-bezogene Probleme beschrieben.

Methodik In einer Punkt-Prävalenzuntersuchung wurde unter Anwendung eines Medikationsrisiko-Tools der Anteil der Patient:innen mit einem erhöhten Risiko für Arzneimittel-bezogene Probleme bei Aufnahme ins Krankenhaus multizentrisch erfasst. Darüber hinaus wurde das Angebot pharmazeutischer Dienstleistungen durch die Krankenhausapotheken ermittelt.

Ergebnisse Insgesamt haben sich 11 (58%; 11/19) Krankenhausapotheken in Sachsen an der Punkt-Prävalenzuntersuchung beteiligt. Es wurden 875 Patient:innen eingeschlossen. Bei 32% (279/875) der Patient:innen wurde ein erhöhtes Risiko für Arzneimittel-bezogene Probleme mittels Scoring-Tool (Meris-Score >12-Gruppe) ermittelt. Dabei betrug die Anzahl der Arzneistoffe in der Meris-Score >12-Gruppe 10,6 (Mittelwert; Standardabweichung 3,5; n=279), in der Meris-Score ≤12-Gruppe waren es nur fünf Arzneimittel pro Patient:in (Mittelwert 4,6; Standardabweichung 2,8; n=596). Das Alter der Patient:innen in der Meris-Score >12-Gruppe betrug im Mittel 75,9 ± 11 Jahre, während das Alter der Patient:innen in der Meris-Score ≤12-Gruppe im Mittel 60,6 ± 17,9 Jahre betrug.

Diskussion Die Priorisierung mit Hilfe eines Scoring-Tools erschient bei den derzeit noch nicht regelhaft etablierten pharmazeutischen Dienstleistungen in sächsischen Krankenhäusern besonders wichtig, um Patient:innen mit einem erhöhten Risiko für Arzneimittel-bezogene Probleme frühzeitig zu identifizieren.
Hiding among the palms: the remarkable discovery of a new palm bug genus and species (Insecta: Heteroptera: Thaumastocoridae: Xylastodorinae) from remote Norfolk Island; systematics, natural history, palm specialism and biogeography
Authors: Cassis Gerasimos , Monteith Geoff B. , Postle Anthony
Published: October 2023

The discovery of a remarkable new palm bug species on Norfolk Island brings into question its systematic position within the family Thaumastocoridae, and the validity and biogeography of the three extant subfamilies. Latebracoris norfolcensis gen. nov., sp. nov. is described from remote Norfolk Island in the Southwest Pacific. The species was found on the native Norfolk Island palm Rhopalostylis baueri. The formal description of the species includes fine details of external non-genitalic and genitalic characters, supported with images from light and scanning electron microscopy. Details of the egg are described, including the shape and micropylar configuration. All nymphal stages are diagnosed morphologically and morphometrically, with the segregation of the five instars using the Brooks–Dyar Rule. The natural history of the Norfolk Island Palm Bug is documented, including the oviposition site of eggs, and microhabitat of nymphs and adults on palm infructescences, with hypotheses about development in relation to reproductive succession of the palm host. The systematic position of the Norfolk Island Palm Bug is assessed through a phylogenetic analysis of a selection of taxa of the superfamily Miroidea, using the parsimony criterion. The phylogenetic analyses were partitioned into Recent and fossil taxa, revealing monophyly of the Thaumastocoridae, and the subfamilies Thaumastocorinae and Xylastodorinae, with synapomorphy and significant resampling support. The Thaicorinae are verified as synonymous with the Xylastodorinae. The monotypic fossil subfamily Thaumastotinginae is removed from the Thaumastocoridae and treated as incertae familiae. Suprageneric relationships were corroborated in the two taxon partition analyses. An overview of host associations is given verifying palm specialism for the Xylastodorinae. The natural history, palm specialism, biogeography, morphology and systematics of the Xylastodorinae and allies are discussed in light of the discovery of Latebracoris norfolcensis. ZooBank: urn:lsid:zoobank.org:pub:40A20DE4-6489-4B67-BF2E-0B7256BA1CD1
Bacterial tolerance to host-exuded specialized metabolites structures the maize root microbiome
Authors: Thoenen Lisa , Giroud Caitlin , Kreuzer Marco , Waelchli Jan , Gfeller Valentin , Deslandes-Hérold Gabriel , Mateo Pierre , Robert Christelle A. M. , Ahrens Christian H. , Rubio-Somoza Ignacio , Bruggmann Rémy , Erb Matthias , Schlaeppi Klaus
Published: October 2023

Plants exude specialized metabolites from their roots, and these compounds are known to structure the root microbiome. However, the underlying mechanisms are poorly understood. We established a representative collection of maize root bacteria and tested their tolerance against benzoxazinoids (BXs), the dominant specialized and bioactive metabolites in the root exudates of maize plants. In vitro experiments revealed that BXs inhibited bacterial growth in a strain- and compound-dependent manner. Tolerance against these selective antimicrobial compounds depended on bacterial cell wall structure. Further, we found that native root bacteria isolated from maize tolerated the BXs better compared to nonhost Arabidopsis bacteria. This finding suggests the adaptation of the root bacteria to the specialized metabolites of their host plant. Bacterial tolerance to 6-methoxy-benzoxazolin-2-one (MBOA), the most abundant and selective antimicrobial metabolite in the maize rhizosphere, correlated significantly with the abundance of these bacteria on BX-exuding maize roots. Thus, strain-dependent tolerance to BXs largely explained the abundance pattern of bacteria on maize roots. Abundant bacteria generally tolerated MBOA, while low abundant root microbiome members were sensitive to this compound. Our findings reveal that tolerance to plant specialized metabolites is an important competence determinant for root colonization. We propose that bacterial tolerance to root-derived antimicrobial compounds is an underlying mechanism determining the structure of host-specific microbial communities.
Role of nuclear dynamics in high harmonic generation redshift of H2
+
Authors: Taghipour S , Vafaee M , Ahmadi Hamed
Published: October 2023

The detailed spectral and temporal structures of high-order harmonic generation (HHG) have provided us with a wealth of information about the highly nonlinear response of atoms, molecules, and electronic structures to intense low-frequency laser fields. In this study, we aim to investigate the underlying physics behind the molecular high harmonic spectra redshift beyond the Born–Oppenheimer approximation for

H

2

+

and its isotopes with numerical simulations of the time-dependent Schrödinger equation. One widely recognized phenomenon is the occurrence of a spectral redshift at the trailing edge of a laser pulse. However, our findings reveal that even when driven by a sinusoidal laser pulse without a falling edge, the HHG redshift appears and highlights that the observed spectral redshift is not solely due to the declining intensity of the laser pulse. We show that it is a direct consequence of the decrease in ionization energy during the transition from recombination time to ionization time within wave packets at short internuclear distances. Interestingly, our results also demonstrate how a sinusoidal laser pulse without a rising part can disrupt the standard picture of redshift in literatures in the past. This finding suggests that there are additional factors influencing the redshift mechanism beyond just the trailing edge of the laser pulse. These phenomena are elucidated through the analysis of the dynamics of the nuclear wave packet. Our study provides valuable insights into the complex dynamics of HHG processes and sheds light on how different laser pulse characteristics can influence spectral redshifts and harmonic generation in molecular systems.
A comparative ab initio study on mechanical and thermal properties of rare-earth scandate LnScO3 (Ln = La, Pr, Nd, Sm, Eu and Tb) compounds
Authors: Gecit Fehime Hayal , Cabuk Suleyman
Published: October 2023

To comparatively examine the mechanical and thermal properties of rare-earth scandate LnScO3 (Ln = La, Pr, Nd, Sm, Eu and Tb) compounds, ab initio calculation based on density functional theory was used within the framework of the generalized gradient approximation. The elastic moduli, Pugh’s criterion, Poisson’s ratio, Vickers hardness, linear compressibility, Debye temperature, Grüneisen parameter, elastic wave velocities, minimum thermal conductivities of LnScO3 were successfully obtained from independent single crystal elastic coefficients. The computed elastic constants indicate that these compounds have mechanical stability. The ductile and brittle properties of LnScO3 compounds were investigated using the B

H
/G

H
, Poisson’s ratio and Cauchy pressure. The mechanical anisotropic properties of LnScO3 compounds were discussed using universal anisotropic index, shear anisotropy factors, percentage shear (compressible) anisotropy index. Minimum thermal conductivities of LnScO3 were determined using Cahill’s and Clark’s model. Except for the elastic coefficients of NdScO3, SmScO3 and TbScO3 compounds, many physical properties of LnScO3 compounds were calculated for the first time in this study. We compared our calculation results with experimental and other theoretical data available in the literature.
Natural bone inspired core–shell triple-layered gel/PCL/gel 3D printed scaffolds for bone tissue engineering
Authors: Gupta Deepak , Singh Atul Kumar , Bellare Jayesh
Published: October 2023

Despite technological advancements in bone tissue engineering, it is still a challenge to fabricate a scaffold with high bioactivity as well as high mechanical strength that can promote osteogenesis as well as bear load. Here we developed a 3D printed gel-polymer multi-layered hybrid scaffold. The innermost layer is porous gel-based framework made of gelatin/carboxymethyl-chitin/nano-hydroxyapatite and is cryogenically 3D printed. Further, the second and middle layer of micro-engineered polycaprolactone (PCL) is infused in the gel with controlled penetration and tuneable coating thickness. The PCL surface is further coated with a third and final thin layer of gel matrix used for the first layer. This triple-layered structure demonstrates compression strength and modulus of 13.07 ± 1.15 MPa and 21.8 ± 0.82 MPa, respectively, post 8 weeks degradation which is >3000% and >700% than gel scaffold. It also shows degradation of 6.84 ± 0.70% (83% reduction than gel scaffold) after 12 weeks and swelling of 69.09 ± 6.83% (81% reduction) as compared to gel scaffolds. Further, nearly 300%, 250%, 50%, and 440% increase in cellular attachment, proliferation, protein generation, and mineralization, respectively are achieved as compared to only PCL scaffolds. Thus, these hybrid scaffolds offer high mechanical strength, slow degradation rate, high bioactivity, and high osteoconductivity. These multifunctional scaffolds have potential for reconstructing non-load-bearing bone defects like sinus lift, jaw cysts, and moderate load-bearing like reconstructing hard palate, orbital palate, and other craniomaxillofacial bone defects.
Soft matter roadmap*
Authors: Barrat Jean-Louis , Del Gado Emanuela , Egelhaaf Stefan U , Mao Xiaoming , Dijkstra Marjolein , Pine David J , Kumar Sanat K , Bishop Kyle , Gang Oleg , Obermeyer Allie , Papadakis Christine M , Tsitsilianis Constantinos , Smalyukh Ivan I , Hourlier-Fargette Aurelie , Andrieux Sebastien , Drenckhan Wiebke , Wagner Norman , Murphy Ryan P , Weeks Eric R , Cerbino Roberto , Han Yilong , Cipelletti Luca , Ramos Laurence , Poon Wilson C K , Richards James A , Cohen Itai , Furst Eric M , Nelson Alshakim , Craig Stephen L , Ganapathy Rajesh , Sood Ajay Kumar , Sciortino Francesco , Mungan Muhittin , Sastry Srikanth , Scheibner Colin , Fruchart Michel , Vitelli Vincenzo , Ridout S A , Stern M , Tah I , Zhang G , Liu Andrea J , Osuji Chinedum O , Xu Yuan , Shewan Heather M , Stokes Jason R , Merkel Matthias , Ronceray Pierre , Rupprecht Jean-François , Matsarskaia Olga , Schreiber Frank , Roosen-Runge Felix , Aubin-Tam Marie-Eve , Koenderink Gijsje H , Espinosa-Marzal Rosa M , Yus Joaquin , Kwon Jiheon
Published: October 2023

Soft materials are usually defined as materials made of mesoscopic entities, often self-organised, sensitive to thermal fluctuations and to weak perturbations. Archetypal examples are colloids, polymers, amphiphiles, liquid crystals, foams. The importance of soft materials in everyday commodity products, as well as in technological applications, is enormous, and controlling or improving their properties is the focus of many efforts. From a fundamental perspective, the possibility of manipulating soft material properties, by tuning interactions between constituents and by applying external perturbations, gives rise to an almost unlimited variety in physical properties. Together with the relative ease to observe and characterise them, this renders soft matter systems powerful model systems to investigate statistical physics phenomena, many of them relevant as well to hard condensed matter systems. Understanding the emerging properties from mesoscale constituents still poses enormous challenges, which have stimulated a wealth of new experimental approaches, including the synthesis of new systems with, e.g. tailored self-assembling properties, or novel experimental techniques in imaging, scattering or rheology. Theoretical and numerical methods, and coarse-grained models, have become central to predict physical properties of soft materials, while computational approaches that also use machine learning tools are playing a progressively major role in many investigations. This Roadmap intends to give a broad overview of recent and possible future activities in the field of soft materials, with experts covering various developments and challenges in material synthesis and characterisation, instrumental, simulation and theoretical methods as well as general concepts.
Distribution of recursive matrix pseudorandom number generator modulo prime powers
Authors: Mérai László , Shparlinski Igor
Published: October 2023

Given a matrix

A
∈

G
L

d

(

Z

)

A\in \mathrm {GL}_d(\mathbb {Z})

. We study the pseudorandomness of vectors

u

n

\mathbf {u}_n

generated by a linear recurrence relation of the form

u

n
+
1

≡
A

u

n

(
mod

p
t

)
,

n
=
0
,
1
,
…
,

\begin{equation*} \mathbf {u}_{n+1} \equiv A \mathbf {u}_n \pmod {p^t}, \qquad n = 0, 1, \ldots , \end{equation*}

modulo

p
t

p^t

with a fixed prime

p
p

and sufficiently large integer

t
⩾
1

t \geqslant 1

. We study such sequences over very short segments of length which has not been accessible via previously used methods. Our technique is based on the method of N. M. Korobov [Mat. Sb. (N.S.) 89(131) (1972), pp. 654–670, 672] of estimating double Weyl sums and a fully explicit form of the Vinogradov mean value theorem due to K. Ford [Proc. London Math. Soc. (3) 85 (2002), pp. 565–633]. This is combined with some ideas from the work of I. E. Shparlinski [Proc. Voronezh State Pedagogical Inst., 197 (1978), 74–85 (in Russian)] which allows us to construct polynomial representations of the coordinates of

u

n

\mathbf {u}_n

and control the

p
p

-adic orders of their coefficients in polynomial representations.