bluuebunny/crossref_metadata_2025 huggingface dataset:
Mental Performance and Sport: Caffeine and Co-consumed Bioactive Ingredients
Authors: Kennedy David O. , Wightman Emma L.
Published: November 2022

The plant defence compound caffeine is widely consumed as a performance enhancer in a sporting context, with potential benefits expected in both physiological and psychological terms. However, although caffeine modestly but consistently improves alertness and fatigue, its effects on mental performance are largely restricted to improved attention or concentration. It has no consistent effect within other cognitive domains that are important to sporting performance, including working memory, executive function and long-term memory. Although caffeine’s central nervous system effects are often attributed to blockade of the receptors for the inhibitory neuromodulator adenosine, it also inhibits a number of enzymes involved both in neurotransmission and in cellular homeostasis and signal propagation. Furthermore, it modulates the pharmacokinetics of other endogenous and exogenous bioactive molecules, in part via interactions with shared cytochrome P450 enzymes. Caffeine therefore enjoys interactive relationships with a wide range of bioactive medicinal and dietary compounds, potentially broadening, increasing, decreasing, or modulating the time course of their functional effects, or vice versa. This narrative review explores the mechanisms of action and efficacy of caffeine and the potential for combinations of caffeine and other dietary compounds to exert psychological effects in excess of those expected following caffeine alone. The review focusses on, and indeed restricted its untargeted search to, the most commonly consumed sources of caffeine: products derived from caffeine-synthesising plants that give us tea (Camellia sinensis), coffee (Coffeagenus), cocoa (Theabroma cacao) and guaraná (Paullinia cupana), plus multi-component energy drinks and shots. This literature suggests relevant benefits to mental performance that exceed those associated with caffeine for multi-ingredient energy drinks/shots and several low-caffeine extracts, including high-flavanol cocoa and guarana. However, there is a general lack of research conducted in such a way as to disentangle the relative contributions of the component parts of these products.
Line Sampling Procedure for Extensive Planetary Protection Analysis
Authors: Romano Matteo , Colombo Camilla , Pérez José Manuel Sánchez
Published: November 2022

Exploration missions to other planets have to satisfy planetary protection requirements to limit the probability of impacts between mission-related objects and celestial bodies, with the goal of reducing the risk of contaminating them with biological material coming from Earth. The verification of these requirements can become a lengthy and computationally expensive task when addressed with common methods such as Monte Carlo simulations, as they involve analysing the interplanetary trajectories and the uncertainties associated with them for time spans up to 100 years, and estimating small probabilities with strict confidence levels. This paper presents novel improvements of the line sampling method, already introduced for the verification of planetary protection requirements as a way to estimate the impact probabilities more efficiently and with greater accuracy than achieved with standard Monte Carlo. These newly developed techniques are presented, with the aim of making the analysis with Line Sampling more effective, and providing more information about the distribution of impacts in the initial uncertainty distribution: an algorithm to identify the time intervals where most close approaches are clustered, and an algorithm to improve the determination of the main sampling direction and increase the accuracy of the probability estimation.
Facies, Geochemistry, and Ceramic Properties of Corumbataí Formation, Upper Permian of Paraná Basin, and its Application in the Ceramic Industry, Brazil
Authors: Christofoletti Sergio Ricardo , Batezelli Alessandro , Moreno Maria Margarita Torres
Published: November 2022

The supply of Corumbataí Formation rocks, which occur widely in the State of São Paulo, Brazil, and are used by Santa Gertrudes Ceramic Cluster, is dwindling and prospecting for new deposits is essential. The current study aimed to map and characterize new reserves of ceramic raw materials which would guarantee mineral and economic sustainability of the important concentration of ceramic-processing capability in that area, and thereby contribute to improving and diversifying the range of products manufactured and to promoting a greater presence in the international market. To achieve the proposed objectives, 16 profiles were sampled and the samples were submitted to granulometric analysis by laser diffraction, and the major elements by inductively coupled plasma-mass spectrometry, and the mineralogical compositions of clay samples were determined by X-ray diffraction and ceramic properties. Six lithofacies were identified and grouped into two facies associations: a lower shoreface association comprising massive siltstone (Sm) and laminated siltstone (Sl); lithofacies, and an upper shoreface association comprising heterolithic sandstone (Sh), lenticular sandstone (Sle), intercalated sandstone/siltstone (Si), and altered siltstone (Sa) lithofacies. The lithofacies of the lower shoreface association were more clayey, flux with a significant presence of illite and microcline, and a more uniform granulometry distribution, which made its classification possible, technologically, as stoneware and semi stoneware. The main application of this material is in the production of coatings through the wet milling process. The lithofacies of the upper shoreface association was sandier, had a refractory presence with kaolinite and montmorillonite, and had a less uniform granulometric distribution; technologically, it can be characterized as porous and semi-porous. The main application of this material is in the production of coatings by the dry milling process. The results obtained by facies analysis combined with the geochemical and ceramic properties of the Corumbataí Formation rocks revealed both vertical and lateral variations of the lithofacies, which influence their properties, behavior, and application as ceramic raw materials.
From data to practice change – exploring new territory for atlases of clinical variation
Authors: Levesque Jean-Frederic , Sutherland Kim
Published: November 2022

Despite decades of atlas production and use within multiple healthcare systems, and consistent reporting of geographical differences in the utilisation of services, significant levels of clinical variation persist. Drawing on over forty years of combined experience using atlases of clinical variation, we reflect on why that might be the case and explore the role of atlases have played in efforts to reduce inappropriate overuse, underuse and misuse of healthcare services. We contend that atlases are useful but, on their own, are not enough to drive change in clinical practice and improvement in patient outcomes. Building on four conceptual models we have published since 2017, we argue that atlases, with their focus on measuring healthcare utilisation by residents in different geographies, generally fail to provide sufficient information and statistical analyses to truly assess the nature of the variation and support action for change. They seldom use structures such as hospitals or teams as the unit of analysis to understand variation; they rarely feature the key elements of healthcare performance which underlie variation; they are mostly silent about how to assess whether the variation measured is warranted or truly unwarranted; nor do they identify evidence-based levers for change. This means that a stark choice confronts producers of atlases – to either continue with the current model and more explicitly rely on other players to undertake work to complete the ‘data to action’ cycle that is necessary to secure improvement; or to refine their offering – including more sophisticated performance measurement approaches, nuanced guides for interpretation of any differences found, support for the selection and application of levers for change that align with local context, and provision of evidence-based options for implementation.
The onset of mass loss in evolved stars
Authors: McDonald Iain
Published: November 2022

To look at propagating winds from evolved stars into the interstellar medium is to look at how they are sustained. To understand their origins, we must look to the circumstances that create them in the first instance. In this article, I examine the physical conditions under which pulsation-enhanced, dust-driven winds are first generated. These initial conditions can help constrain the late evolutionary stages of these stars and provide insight into the mechanisms that cause the mass loss itself.
The origin and impact of Wolf-Rayet-type mass loss
Authors: Sander Andreas A. C. , Vink Jorick S. , Higgins Erin R. , Shenar Tomer , Hamann Wolf-Rainer , Todt Helge
Published: November 2022

Classical Wolf-Rayet (WR) stars mark an important stage in the late evolution of massive stars. As hydrogen-poor massive stars, these objects have lost their outer layers, while still losing further mass through strong winds indicated by their prominent emission line spectra. Wolf-Rayet stars have been detected in a variety of different galaxies. Their strong winds are a major ingredient of stellar evolution and population synthesis models. Yet, a coherent theoretical picture of their strong mass-loss is only starting to emerge. In particular, the occurrence of WR stars as a function of metallicity (Z) is still far from being understood.

To uncover the nature of the complex and dense winds of Wolf-Rayet stars, we employ a new generation of model atmospheres including a consistent solution of the wind hydrodynamics in an expanding non-LTE situation. With this technique, we can dissect the ingredients driving the wind and predict the resulting mass-loss for hydrogen-depleted massive stars. Our modelling efforts reveal a complex picture with strong, non-linear dependencies on the luminosity-to-mass ratio and Z with a steep, but not totally abrupt onset for WR-type winds in helium stars. With our findings, we provide a theoretical motivation for a population of helium stars at low Z, which cannot be detected via WR-type spectral features. Our study of massive He-star atmosphere models yields the very first mass-loss recipe derived from first principles in this regime. Implementing our first findings in stellar evolution models, we demonstrate how traditional approaches tend to overpredict WR-type mass loss in the young Universe.
The Link between Hot and Cool Outflows
Authors: Vink Jorick S. , Sander A.A.C. , Higgins E.R. , Sabhahit G.N.
Published: November 2022

The link between hot and cool stellar outflows is shown to be critical for correctly predicting the masses of the most massive black holes (BHs) below the so-called pair-instability supernova (PISN) mass gap. Gravitational Wave (GW) event 190521 allegedly hosted an “impossibly” heavy BH of 85 M⊙. Here we show how our increased knowledge of both metallicity Z and temperature dependent mass loss is critical for our evolutionary scenario of a low-Z blue supergiant (BSG) progenitor of an initially approx 100 M⊙ star to work. We show using MESA stellar evolution modelling experiments that as long as we can keep such stars above 8000 K such low-Z BSGs can avoid strong winds, and keep a very large envelope mass intact before core collapse. This naturally leads to the Cosmic Time dependent maximum BH function below the PISN gap.
Accretion-powered Outflows in AGB Stars
Authors: Sahai Raghvendra , Sanz-Forcada Jorge , Sanchez-Contreras Carmen
Published: November 2022

One of the big challenges for 21st century stellar astrophysics is the impact of binary interactions on stellar evolution. Such interactions are believed to play a key role in the death throes of 1-8 M⊙ stars, as they evolve from the AGB stars into Planetary Nebulae. X-ray surveys of UV-emitting AGB stars show that ∼40% of objects with FUV emission and GALEX FUV/NUV flux ratios ≳0.2 have variable X-ray emission characterized by very high temperatures (Tx∼35-160 MK) and luminosities (Lx∼0.002-0.2L⊙). We hypothesize that such AGB stars have accretion and (accretion-powered) outflows associated with a close binary companion. UV spectroscopy with HST/STIS of our brightest object (Y Gem) shows the presence of infalling and outflowing gas, providing direct kinematic confirmation of this hypothesis. However, the UV-emitting AGB star population is dominated by objects with little or no FUV emission, and we do not know whether the UV emission from these is intrinsic to the AGB star or extrinsic (i.e., due to binarity). Here we present the first results from a large grid of simple chromospheric models to help discriminate between the intrinsic and extrinsic mechanisms of UV emission for AGB stars.
Mass–loss rates of cool evolved stars in M 33 galaxy
Authors: Javadi Atefeh , van Loon Jacco Th.
Published: November 2022

We have conducted a near-infrared monitoring campaign at the UK InfraRed Telescope (UKIRT), of the Local Group spiral galaxy M 33 (Triangulum). In this paper, we present the dust and gas mass-loss rates by the pulsating Asymptotic Giant Branch (AGB) stars and red supergiants (RSGs) across the stellar disc of M 33.
Birth and Decline of Magma Oceans in Planetesimals: 2. Structure and Thermal History of Early Accreted Small Planetary Bodies
Authors: Sturtz Cyril , Limare Angela , Tait Stephen , Kaminski Édouard
Published: November 2022

This is the second of two companion papers that present a theoretical and experimental study of the thermal history of planetesimals in which heating by short‐lived radioactive isotopes generates an internal magma ocean and the subsequent cooling and crystallization thereof. We study the conditions required to form and preserve basal cumulates and flotation crusts, and the implications for the thermal evolution of planetary bodies. Our model predicts that planetesimals larger than 30 km can reach 1300°C and a melt fraction of 40 vol%, producing a solid‐like to liquid‐like rheological transition that triggers an internal magma ocean. In the magma ocean regime core‐mantle differentiation occurs very quickly and the mantle convects under a relic of chondritic material whose thickness is controlled by the temperature of rheological transition. We show that the magma ocean episode is associated with time‐dependent crystal segregation and no re‐entrainment. Segregation of crystals is essentially constrained by their size and by their density difference with respect to the melt, the latter being fully determined by the planetesimal's initial composition. Olivine cumulates are likely to form at the core‐mantle boundary. Under certain particular conditions, a flotation crust can also form, which reduces the efficiency of heat evacuation by convection, thereby enhancing the magma ocean's lifetime and the efficiency of crystal segregation. Two types of large‐scale mantle structure are possible outcomes: a well‐mixed upper mantle above an olivine cumulate, or a more finely layered “onion‐shell” structure.
South Pacific Ocean Dynamics Redistribute Ocean Heat Content and Modulate Heat Exchange With the Atmosphere
Authors: Fernandez Denise , Bowen Melissa , Sutton Philip
Published: November 2022

The correlation of global ocean surface temperatures with ocean heat content (OHC) at interannual to decadal time scales shows wind‐driven ocean circulation plays a fundamental role in the Earth's energy balance. Wind‐driven baroclinic Rossby waves contribute to the adjustment of the ocean circulation to the winds modulating OHC at mid‐latitudes. Here we use observational records, a reanalysis and a Rossby wave model to quantify the contribution of the waves to the variations in air‐sea heat flux. We find that Rossby waves crossing the South Pacific at 35°S can explain up to 70% of the interannual variance of the heat flux. The heat exchange attributed to the waves, ranging from −9 to 21 W m−2, has contributed to the multi‐year increase in heat in the central Pacific. Heat fluxes due to Rossby waves could be forecast to provide predictability of this component of the heat exchange with the atmosphere.
Earthquakes and Seismic Hazard in Southern New Caledonia, Southwest Pacific
Authors: Chin Shao‐Jinn , Sutherland Rupert , Savage Martha K. , Townend John , Collot Julien , Pelletier Bernard , Monge Olivier , Illsley‐Kemp Finnigan
Published: November 2022

We use 12 temporary and 9 permanent broadband seismometers that were operating for ∼400 days from October 2018 to November 2019 to generate the first published earthquake catalog and local magnitude function for southern New Caledonia (SNC). Local hypocenters mostly have depths <20 km, but east of the New Hebrides‐Vanuatu subduction zone they deepen to >100 km. Our local magnitude estimates ML for 107 earthquakes in the subduction zone are consistently 1.1 units smaller than Mw and mb over a range of Mw from 4.5 to 7.5, as determined by the United States Geological Survey. Our catalog has 460 earthquakes with Mw≥3.7 in the subduction zone and the largest event in SNC has ML 3.8. Seismicity rates in SNC are low, but ML> 5 earthquakes are 2.7 times more frequent than elsewhere in the northern Australian plate. The probability of an ML> 5 event in 50 years is 0.6 in SNC. The hazard of damaging seismic shaking in SNC is dominated by local moderate‐magnitude earthquakes, rather than large‐magnitude subduction events. The predicted peak ground acceleration for Nouméa at 10% probability of exceedance in 50 years is 0.08 g. Residual analysis of ground accelerations demonstrates that the hazard for Nouméa from subduction zone earthquakes is currently overestimated and that new regionally specific ground motion prediction equations (GMPEs) are needed. Our results highlight the inadequacy of current GMPEs in subduction zone footwall settings and the need for additional studies of this type of setting.
The EMERALD Model for the Estimation of the Radial Diffusion Coefficients in the Outer Belt
Authors: Aminalragia‐Giamini S. , Katsavrias C. , Papadimitriou C. , Daglis I. A. , Nasi A. , Brunet A. , Bourdarie S. , Dahmen N. , Balasis G.
Published: November 2022

Radial diffusion is one of the dominant physical mechanisms driving acceleration and loss of electrons in the outer radiation belt. Therefore, the accurate estimation of radial diffusion coefficients (DLL) is crucial for detailed radiation belt modeling. In recent years several semi‐empirical (SE) models have been developed for the estimation of radial diffusion coefficients which predominantly rely on parameterizations of the Kp index. However, several studies have suggested that the estimations derived from such models can have large deviations from actual (measurement derived) DLL values. In this work we have used the extensive DLL database created in the framework of the Horizon 2020 SafeSpace project which spans 9 years of hourly DLL calculations to develop a model which uses solely solar wind parameters for the derivation of DLL values. The Electric and MagnEtic RAdiaL Diffusion (EMERALD) model is able to derive simultaneously the magnetic and electric components ( and , respectively) of the radial diffusion coefficient, and furthermore, provide realistic confidence levels on their estimation, which allows the transition from a deterministic paradigm to a robust probabilistic one. Evaluations on the performance of the EMERALD model are shown by comparing its outputs to the DLL data, and examining the reproduction of various DLL characteristics. Finally, comparisons with widely used SE models are shown and discussed.
Strong cloud–circulation coupling explains weak trade cumulus feedback
Authors: Vogel Raphaela , Albright Anna Lea , Vial Jessica , George Geet , Stevens Bjorn , Bony Sandrine
Published: November 2022

Shallow cumulus clouds in the trade-wind regions cool the planet by reflecting solar radiation. The response of trade cumulus clouds to climate change is a key uncertainty in climate projections1–4. Trade cumulus feedbacks in climate models are governed by changes in cloud fraction near cloud base5,6, with high-climate-sensitivity models suggesting a strong decrease in cloud-base cloudiness owing to increased lower-tropospheric mixing5–7. Here we show that new observations from the EUREC4A (Elucidating the role of cloud-circulation coupling in climate) field campaign8,9 refute this mixing-desiccation hypothesis. We find the dynamical increase of cloudiness through mixing to overwhelm the thermodynamic control through humidity. Because mesoscale motions and the entrainment rate contribute equally to variability in mixing but have opposing effects on humidity, mixing does not desiccate clouds. The magnitude, variability and coupling of mixing and cloudiness differ markedly among climate models and with the EUREC4A observations. Models with large trade cumulus feedbacks tend to exaggerate the dependence of cloudiness on relative humidity as opposed to mixing and also exaggerate variability in cloudiness. Our observational analyses render models with large positive feedbacks implausible and both support and explain at the process scale a weak trade cumulus feedback. Our findings thus refute an important line of evidence for a high climate sensitivity10,11.
The pupal moulting fluid has evolved social functions in ants
Authors: Snir Orli , Alwaseem Hanan , Heissel Søren , Sharma Anurag , Valdés-Rodríguez Stephany , Carroll Thomas S. , Jiang Caroline S. , Razzauti Jacopo , Kronauer Daniel J. C.
Published: November 2022

Insect societies are tightly integrated, complex biological systems in which group-level properties arise from the interactions between individuals1–4. However, these interactions have not been studied systematically and therefore remain incompletely known. Here, using a reverse engineering approach, we reveal that unlike solitary insects, ant pupae extrude a secretion derived from the moulting fluid that is rich in nutrients, hormones and neuroactive substances. This secretion elicits parental care behaviour and is rapidly removed and consumed by the adults. This behaviour is crucial for pupal survival; if the secretion is not removed, pupae develop fungal infections and die. Analogous to mammalian milk, the secretion is also an important source of early larval nutrition, and young larvae exhibit stunted growth and decreased survival without access to the fluid. We show that this derived social function of the moulting fluid generalizes across the ants. This secretion thus forms the basis of a central and hitherto overlooked interaction network in ant societies, and constitutes a rare example of how a conserved developmental process can be co-opted to provide the mechanistic basis of social interactions. These results implicate moulting fluids in having a major role in the evolution of ant eusociality.
Dopamine promotes head direction plasticity during orienting movements
Authors: Fisher Yvette E. , Marquis Michael , D’Alessandro Isabel , Wilson Rachel I.
Published: November 2022

In neural networks that store information in their connection weights, there is a tradeoff between sensitivity and stability1,2. Connections must be plastic to incorporate new information, but if they are too plastic, stored information can be corrupted. A potential solution is to allow plasticity only during epochs when task-specific information is rich, on the basis of a ‘when-to-learn’ signal3. We reasoned that dopamine provides a when-to-learn signal that allows the brain’s spatial maps to update when new spatial information is available—that is, when an animal is moving. Here we show that the dopamine neurons innervating the Drosophila head direction network are specifically active when the fly turns to change its head direction. Moreover, their activity scales with moment-to-moment fluctuations in rotational speed. Pairing dopamine release with a visual cue persistently strengthens the cue’s influence on head direction cells. Conversely, inhibiting these dopamine neurons decreases the influence of the cue. This mechanism should accelerate learning during moments when orienting movements are providing a rich stream of head direction information, allowing learning rates to be low at other times to protect stored information. Our results show how spatial learning in the brain can be compressed into discrete epochs in which high learning rates are matched to high rates of information intake.
Undecaprenyl phosphate translocases confer conditional microbial fitness
Authors: Sit Brandon , Srisuknimit Veerasak , Bueno Emilio , Zingl Franz G. , Hullahalli Karthik , Cava Felipe , Waldor Matthew K.
Published: November 2022

The microbial cell wall is essential for maintenance of cell shape and resistance to external stressors1. The primary structural component of the cell wall is peptidoglycan, a glycopolymer with peptide crosslinks located outside of the cell membrane1. Peptidoglycan biosynthesis and structure are responsive to shifting environmental conditions such as pH and salinity2–6, but the mechanisms underlying such adaptations are incompletely understood. Precursors of peptidoglycan and other cell surface glycopolymers are synthesized in the cytoplasm and then delivered across the cell membrane bound to the recyclable lipid carrier undecaprenyl phosphate7 (C55-P, also known as UndP). Here we identify the DUF368-containing and DedA transmembrane protein families as candidate C55-P translocases, filling a critical gap in knowledge of the proteins required for the biogenesis of microbial cell surface polymers. Gram-negative and Gram-positive bacteria lacking their cognate DUF368-containing protein exhibited alkaline-dependent cell wall and viability defects, along with increased cell surface C55-P levels. pH-dependent synthetic genetic interactions between DUF368-containing proteins and DedA family members suggest that C55-P transporter usage is dynamic and modulated by environmental inputs. C55-P transporter activity was required by the cholera pathogen for growth and cell shape maintenance in the intestine. We propose that conditional transporter reliance provides resilience in lipid carrier recycling, bolstering microbial fitness both inside and outside the host.
Comparison between biparametric and multiparametric MRI in predicting muscle invasion by bladder cancer based on the VI-RADS
Authors: Noh Tae Il , Shim Ji Sung , Kang Sung Gu , Sung Deuk Jae , Cheon Jun , Sim Ki Choon , Kang Seok Ho
Published: November 2022

This study aimed to compare the diagnostic validity of biparametric magnetic resonance imaging (bpMRI) with that of multiparametric MRI (mpMRI) based on the Vesicle Imaging-Reporting and Data System (VI-RADS) in predicting muscle invasion by bladder cancer (BCa). We retrospectively examined 357 patients with an initial diagnosis of BCa who underwent preoperative MRI; 257 and 100 patients underwent mpMRI and bpMRI, respectively. Two urogenital radiologists evaluated all bpMRI and mpMRI scans using VI-RADS, and the diagnostic validity of VI-RADS for predicting muscle invasion by BCa was analyzed based on histopathology of the first and/or second transurethral resection of bladder tumors and radical cystectomy. Receiver operating characteristic (ROC) curves were plotted with the calculation of area under the curves (AUCs), and the level of significance was P < 0.05. Both groups showed optimal performance with a VI-RADS score ≥ 3. BpMRI showed comparable diagnostic performance to mpMRI (reader 1: AUC, 0.903 [0.827–0.954] vs. 0.935 [0.884–0.968], p = 0.510; and reader 2: AUC, 0.901 [0.814–0.945] vs. 0.915 [0.874–0.946]; p = 0.655). The inter-reader agreement between both readers was excellent (Cohen’s kappa value = 0.942 and 0.905 for bpMRI and mpMRI, respectively). This comparative study suggests that bpMRI has comparable diagnostic performance to mpMRI and may be an alternative option to predict muscle invasion by BCa.
Minimal and maximal lengths of quantum gravity from non-hermitian position-dependent noncommutativity
Authors: Lawson Latévi M.
Published: November 2022

A minimum length scale of the order of Planck length is a feature of many models of quantum gravity that seek to unify quantum mechanics and gravitation. Recently, Perivolaropoulos in his seminal work (Perivolaropoulos in Phys. Rev. D 95:103523, 2017) predicted the simultaneous existence of minimal and maximal length measurements of quantum gravity. More recently, we have shown that both measurable lengths can be obtained from position-dependent noncommutativity (Lawson in J. Phys. A Math.Theor. 53:115303, 2020). In this paper, we present an alternative derivation of these lengths from non-Hermitian position-dependent noncommutativity. We show that a simultaneous measurement of both lengths form a family of discrete spaces. In one hand, we show the similarities between the maximal uncertainty measurement and the classical properties of gravity. On the other hand, the connection between the minimal uncertainties and the non-Hermicity quantum mechanic scenarios. The existence of minimal uncertainties are the consequences of non-Hermicities of some operators that are generators of this noncommutativity. With an appropriate Dyson map, we demonstrate by a similarity transformation that the physically meaningfulness of dynamical quantum systems is generated by a hidden Hermitian position-dependent noncommutativity. This transformation preserves the properties of quantum gravity but removes the fuzziness induced by minimal uncertainty measurements at this scale. Finally, we study the eigenvalue problem of a free particle in a square-well potential in these new Hermitian variables.
Improving deep learning performance for predicting large-scale geological $${{CO}_{2}}$$ sequestration modeling through feature coarsening
Authors: Yan Bicheng , Harp Dylan Robert , Chen Bailian , Pawar Rajesh J.
Published: November 2022

Physics-based reservoir simulation for fluid flow in porous media is a numerical simulation method to predict the temporal-spatial patterns of state variables (e.g. pressure p) in porous media, and usually requires prohibitively high computational expense due to its non-linearity and the large number of degrees of freedom (DoF). This work describes a deep learning (DL) workflow to predict the pressure evolution as fluid flows in large-scale 3-dimensional(3D) heterogeneous porous media. In particular, we develop an efficient feature coarsening technique to extract the most representative information and perform the training and prediction of DL at the coarse scale, and further recover the resolution at the fine scale by spatial interpolation. We validate the DL approach to predict pressure field against physics-based simulation data for a field-scale 3D geologic $$CO_2$$

C

O
2

sequestration reservoir model. We evaluate the impact of feature coarsening on DL performance, and observe that the feature coarsening not only decreases the training time by $$>74\%$$

>
74
%

and reduces the memory consumption by $$>75\%$$

>
75
%

, but also maintains temporal error $$0.63\%$$

0.63
%

on average. Besides, the DL workflow provides predictive efficiency with 1406 times speedup compared to physics-based numerical simulation. The key findings from this research significantly improve the training and prediction efficiency of deep learning model to deal with large-scale heterogeneous reservoir models, and thus it can also be further applied to accelerate workflows of history matching and reservoir optimization for close-loop reservoir management.
Hepatitis A virus seroprevalence among children and adolescents in a high-burden HIV setting in urban South Africa
Authors: du Plessis Nicolette M. , Haeri Mazanderani Ahmad , Motaze Nkengafac Villyen , Ngobese Makhosazane , Avenant Theunis
Published: November 2022

Hepatitis A virus (HAV) infection is one of the most important global causes of viral hepatitis. Recent reviews suggested that HAV endemicity in South Africa could shift from high to intermediate. A hospital-based HAV seroprevalence study was conducted between February 2018 and December 2019 in Pretoria, South Africa. Systematic sampling was performed on children and adolescents (1–15 years) who attended outpatient services. Participants with a known HIV status and valid HAV serology results were included. Of the 1220 participants, the median age was 7 years (IQR: 4–11), with 648 (53.11%) males and 572 (46.89%) females. Of 628 (51.48%) HIV-infected participants, most (329, 71.83%) were both immunologically and virologically controlled or had low-level viremia (74, 16.16%). Almost three-quarters (894, 73.28%) were living in formal dwellings, and just over half (688, 56.39%) had access to clean water sources inside the house. Increasing age was associated with testing HAV IgG-positive (OR 1.25; 95% CI 1.20–1.30, p < 0.001), with 19.8% of participants one year of age compared with 86.7% of participants 15 years of age. This study suggests that South Africa has an intermediate HAV seroprevalence, with rates < 90% by 10 years of age (68.6%). Increased age and informal dwellings are statistically associated with HAV seropositivity, while HIV status does not significantly influence HAV seropositivity.
Novel pectin-based nanocomposite film for active food packaging applications
Authors: Sharaby Muhammed R. , Soliman Emad A. , Abdel-Rahman Adel B. , Osman Ahmed , Khalil Rowaida
Published: November 2022

Novel pectin-based films reinforced with crystalline nanocellulose (CNC) and activated with zinc oxide nanoparticles (ZnO NPs) were prepared by solvent-casting method. Film ingredients enhanced UV-blocking, thermal, and antibacterial properties of active films against well-known foodborne pathogens. Optimal active films exhibited higher mechanical, water vapor barrier properties compared to pristine pectin films. SEM confirmed the even distribution of CNC and ZnO NPs in pectin matrix and their interactions were proven using FTIR. Wrapping hard cheese samples artificially contaminated with Staphylococcus aureus and Salmonella enterica with the ternary nanocomposite film at 7 °C for 5 days significantly reduced the total population counts by at least 1.02 log CFU/g. Zn2+ migrating to wrapped cheese samples was below the specific limit (5 mg/kg), confirming their safety for food contact. Overall, ZnO/CNC/pectin nanocomposite films represent promising candidates for active food packaging as safe, eco-friendly alternatives for synthetic packaging materials.
A meta-analysis of pre-pregnancy maternal body mass index and placental DNA methylation identifies 27 CpG sites with implications for mother-child health
Authors: Fernandez-Jimenez Nora , Fore Ruby , Cilleros-Portet Ariadna , Lepeule Johanna , Perron Patrice , Kvist Tuomas , Tian Fu-Ying , Lesseur Corina , Binder Alexandra M. , Lozano Manuel , Martorell-Marugán Jordi , Loke Yuk J. , Bakulski Kelly M. , Zhu Yihui , Forhan Anne , Sammallahti Sara , Everson Todd M. , Chen Jia , Michels Karin B. , Belmonte Thalia , Carmona-Sáez Pedro , Halliday Jane , Daniele Fallin M. , LaSalle Janine M. , Tost Jorg , Czamara Darina , Fernández Mariana F. , Gómez-Martín Antonio , Craig Jeffrey M. , Gonzalez-Alzaga Beatriz , Schmidt Rebecca J. , Dou John F. , Muggli Evelyne , Lacasaña Marina , Vrijheid Martine , Marsit Carmen J. , Karagas Margaret R. , Räikkönen Katri , Bouchard Luigi , Heude Barbara , Santa-Marina Loreto , Bustamante Mariona , Hivert Marie-France , Bilbao Jose Ramon
Published: November 2022

Higher maternal pre-pregnancy body mass index (ppBMI) is associated with increased neonatal morbidity, as well as with pregnancy complications and metabolic outcomes in offspring later in life. The placenta is a key organ in fetal development and has been proposed to act as a mediator between the mother and different health outcomes in children. The overall aim of the present work is to investigate the association of ppBMI with epigenome-wide placental DNA methylation (DNAm) in 10 studies from the PACE consortium, amounting to 2631 mother-child pairs. We identify 27 CpG sites at which we observe placental DNAm variations of up to 2.0% per 10 ppBMI-unit. The CpGs that are differentially methylated in placenta do not overlap with CpGs identified in previous studies in cord blood DNAm related to ppBMI. Many of the identified CpGs are located in open sea regions, are often close to obesity-related genes such as GPX1 and LGR4 and altogether, are enriched in cancer and oxidative stress pathways. Our findings suggest that placental DNAm could be one of the mechanisms by which maternal obesity is associated with metabolic health outcomes in newborns and children, although further studies will be needed in order to corroborate these findings.
A non-targeted metabolomic strategy for characterization of the botanical origin of honey samples using headspace gas chromatography—ion mobility spectrometry
Authors: Arroyo-Manzanares Natalia , García-Nicolás María , Zafra-Navarro Francisco , Campillo Natalia , Viñas Pilar
Published: November 2022

In this work, characterization of the botanical origin of honey was carried out using headspace gas chromatography coupled to ion mobility spectrometry (HS-GC-IMS).
Analyte sensing with unselectively binding synthetic receptors: virtues of time-resolved supramolecular assays
Authors: Prabodh Amrutha , Sinn Stephan , Biedermann Frank
Published: November 2022

Time-resolved supramolecular assays probe analyte-characteristic complexation and decomplexation rates. Consequently, even unselectively binding synthetic receptors can be used for analyte identification and quantification.
Stereoselective synthesis of 1,6-diazecanes by a tandem aza-Prins type dimerization and cyclization process
Authors: Kim Gyeong Un , Cho Hyunmi , Lee Jae Kyun , Lee Jae Yeol , Tae Jinsung , Min Sun-Joon , Kang Taek , Cho Yong Seo
Published: November 2022

We report the stereocontrolled synthesis of 1,6-diazecanesviaa tandem aza-Prins type reaction ofN-acyliminium ions with allylsilanes.
Redox-active polyimides for energy conversion and storage: from synthesis to application
Authors: Kim Taehyung , Lee Jiyoung , Kim Namhee , Lee Sujin , Gu Minsu , Kim Byeong-Su
Published: November 2022

This review covers redox-active polyimides in energy conversion and storage applications along with the recent progress in the synthetic methods and topological control used to produce polyimides.
Retraction: Prussian blue without coordinated water as a superior cathode for sodium-ion batteries
Authors: Yang Dezhi , Xu Jing , Liao Xiao-Zhen , Wang Hong , He Yu-Shi , Ma Zi-Feng
Published: November 2022

Retraction of ‘Prussian blue without coordinated water as a superior cathode for sodium-ion batteries’ by Dezhi Yang et al., Chem. Commun., 2015, 51, 8181–8184, https://doi.org/10.1039/C5CC01180A.
Elucidating phase transformation of Eu-based metal organic framework with intermediate isolation and theoretical calculations
Authors: Liu Zhiqing , Wu Ying , Zhong Yuan-Hui , Chung Lai-Hon , Liao Wei-Ming , Yang Xianghua , He Jun
Published: November 2022

Phase transformation from Eu-dfdmt-RB to Eu-dfdmt-B was rationalized as a dissolution–reprecipitation process with dfdmt-INT isolated as the key intermediate.
Solvation structures of calcium and magnesium ions in water with the presence of hydroxide: a study by deep potential molecular dynamics
Authors: Liu Jianchuan , Liu Renxi , Cao Yu , Chen Mohan
Published: November 2022

The solvation structures of calcium (Ca2+) and magnesium (Mg2+) ions with the presence of hydroxide (OH−) ion in water are essential for understanding their roles in biological and chemical processes but have not been fully explored.
Nanoscale structural and electronic properties of cellulose/graphene interfaces
Authors: Silvestre G. H. , de Lima F. Crasto , Bernardes J. S. , Fazzio A. , Miwa R. H.
Published: November 2022

The development of electronic devices based on the functionalization of (nano)cellulose platforms relies upon an atomistic understanding of the structural and electronic properties of a combined system, cellulose/functional element.
The formation of active phases in Pt-containing catalysts for bicyclohexyl dehydrogenation in hydrogen storage
Authors: Bogdan Tatiana V. , Kalenchuk Alexander N. , Kustov Leonid M. , Bogdan Viktor I.
Published: November 2022

The fundamental role of the carbon carrier in the formation of active and selective phases in low-percentage catalysts Pt/C, Pt/Ni/C, and Pt/Ni-Cr/C for the complete dehydrogenation of bicyclohexyl into biphenyl (320 °C, 1 atm) is shown.
Correction: Recent advances and perspectives for solar-driven water splitting using particulate photocatalysts
Authors: Tao Xiaoping , Zhao Yue , Wang Shengyang , Li Can , Li Rengui
Published: November 2022

Correction for ‘Recent advances and perspectives for solar-driven water splitting using particulate photocatalysts’ by Xiaoping Tao et al., Chem. Soc. Rev., 2022, 51, 3561–3608, https://doi.org/10.1039/d1cs01182k.
Towards a low carbon process for lithium recovery from spent lithium-ion batteries by a carbon conversion control strategy of carbothermic reduction
Authors: Wang Yue , Zheng Xiaohong , Lv Weiguang , Li Li , Sun Zhi
Published: November 2022

This study proposes a control strategy for carbon conversion during roasting, successfully inhibiting invalid carbon conversion during carbothermic reduction.
Painless and sensitive pepsinogen I detection: an electrochemical immunosensor based on rhombic dodecahedral Cu3Pt and MoS2 NFs
Authors: Wei Shanshan , Li Shiyong , Xiao Haolin , Zhao Feijun , Zhu Jianming , Chen Zhencheng , Cao Liangli
Published: November 2022

Gastric cancer (GC) is a common malignant tumour of the digestive tract with a high mortality rate worldwide.
Exotic magnetic properties in Zintl phase BaVSe3: a theoretically supported experimental investigation
Authors: Devan Chinnu V. , Nair Anoop A. , Revathy Ramany , Deb Biswapriya , Varma Manoj Raama
Published: November 2022

The magnetic properties of Zintl phase barium vanadium selenide (BaVSe3) were investigated experimentally and theoretically.
Design and theoretical studies of FOX-7-like novel energetic compounds
Authors: Xue Mei , Li Yunlu , He Chunlin , Pang Siping
Published: November 2022

New energetic compounds designed by constructing nitrogen heterocycles based on FOX-7 are expected to be candidates for HEDMs.
Complexation thermodynamics of lanthanides with 2-thenoyltrifluoroacetone in a room temperature ionic liquid. Part-II: calorimetry and MD simulation studies
Authors: Gujar R. B. , Ansari S. A. , Sahoo Pooja , Ali S. M. , Mohapatra P. K.
Published: November 2022

HTTA forms Ln(TTA)2+, Ln(TTA)2+, Ln(TTA)3 and Ln(TTA)4− endothermic complexes with lanthanides in an ionic liquid which are independent of aqueous pH.
Investigating the oxidase-like activity of a Co–Fe Prussian blue analogue nanocube prepared in situ and its applications in the colorimetric detection of ascorbic acid, alkaline phosphatase, α-glucosidase, and ascorbic acid oxidase
Authors: Peng Li-Jing , Yin Shi-Jun , Chen Li , Tian Tao , Zhang Wei-Yi , Zhou Hang-Yu , Yang Feng-Qing
Published: November 2022

A Co–Fe Prussian blue analogue nanocube (Co–Fe PBA NC) was prepared in situ. Based on the excellent oxidase-like activity of Co–Fe PBA NC, a colorimetric sensor is developed for the detection of ascorbic acid-related bioenzymes.
Integrated structure design and synthesis of a pitaya-like SnO2/N-doped carbon composite for high-rate lithium storage capability
Authors: Liu Xiao , Zhang Shuai , Zhang Peng , Zheng Zongmin , Bai Feng , Li Qi
Published: November 2022

In the synthesized pitaya-like P-SnO2/C@NC core–shell structure SnO2 ultrasmall nanoparticles are uniformly embedded in the porous carbon matrix and further coated with a continuous N-doped carbon coating layer outside the matrix.
Development and validation of molnupiravir assessment in bulk powder and pharmaceutical formulation by the RP-HPLC-UV method
Authors: Annadi Abdelaziz M. , El Zahar Noha M. , El-Din A. Abdel-Sattar Nour , Mohamed Ekram H. , Mahmoud Safwat A. , Attia Mohamed S.
Published: November 2022

An accurate, sensitive and selective RP-HPLC-UV method has been established for the estimation of Molnupiravir (MOL) in pure bulk powder and pharmaceutical formulation.
Dual activity inhibition of threonine aspartase 1 by a single bisphosphate ligand
Authors: Höing Alexander , Struth Robin , Beuck Christine , Rafieiolhosseini Neda , Hoffmann Daniel , Stauber Roland H. , Bayer Peter , Niemeyer Jochen , Knauer Shirley K.
Published: November 2022

“Targeting two for the price of one” – a selective bisphosphate ligand allows dual inhibition of threonine aspartase 1 by simultaneously addressing independent key functions – its protein–protein interaction-based activation and enzymatic function.
The chemistry behind the body art: unveiling the elemental profile and heavy metal content of natural tattoos and dyes by ICP-MS
Authors: Rubio Laura , Barrulas Pedro , Costa Mafalda , Garcia-Jares Carmen , Lores Marta , Barrocas Dias Cristina
Published: November 2022

Heavy metal characterization of temporary natural pigments-based tattoos and dyes, with the first application of ICP-MS to jagua tattoo products. None of the samples tested complied with current European cosmetics regulations.
Ni(ii) immobilized on poly(guanidine–triazine–sulfonamide) (PGTSA/Ni): a mesoporous nanocatalyst for synthesis of imines
Authors: Ghiai Ramin , Alavinia Sedigheh , Ghorbani-Vaghei Ramin , Gharakhani Alireza
Published: November 2022

Mesoporous materials have been the subject of intense research regarding their unique structural and textural properties and successful applications in various fields.
Catalytic deoxygenation of fatty acidsviaketonization and α-carbon scissions over layered alkali titanate catalysts under N2
Authors: Maluangnont Tosapol , Praserthdam Piyasan , Sooknoi Tawan
Published: November 2022

The palmitic acid conversion and products selectivity correlate to the partial charge at the O-atom of the lepidocrocite-type layered alkali titanate catalysts.
Correction: An exchange coupled meso–meso linked vanadyl porphyrin dimer for quantum information processing
Authors: Ranieri Davide , Santanni Fabio , Privitera Alberto , Albino Andrea , Salvadori Enrico , Chiesa Mario , Totti Federico , Sorace Lorenzo , Sessoli Roberta
Published: November 2022

Correction for ‘An exchange coupled meso–meso linked vanadyl porphyrin dimer for quantum information processing’ by Davide Ranieri et al., Chem. Sci., 2022, https://doi.org/10.1039/d2sc04969d.
Structures, thermodynamics and dynamics of topological defects in Gay–Berne nematic liquid crystals
Authors: Huang Yulu , Wang Weiqiang , Whitmer Jonathan K. , Zhang Rui
Published: November 2022

Molecular modeling of topological defect motion under temperature gradients.
One-dimensional lead-free perovskite single crystals with high X-ray response grown by liquid phase diffusion
Authors: Wang Chang-Feng , Fang Cui-Ling , Feng Yan , Liu Shi-Yu , Zhang Yi , Ye Heng-Yun , Miao Le-Ping , Liu Lang
Published: November 2022

A liquid phase diffusion method has been developed. Adopting this method, large-sized lead-free hybrid perovskite (1,5-pentanediamine)BiI5 single-crystals were obtained, exhibiting a high X-ray response sensitivity of 8120 μC Gyair−1 cm−2 at −80 V.