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Circadian syndrome and mortality risk in adults aged ≥ 40 years: a prospective cohort analysis of CHARLS and NHANES

Coupled-trajectory surface hopping with sign consistency

The framework of exact factorization (XF) has inspired a series of trajectory-based nonadiabatic dynamics methods by introducing different approximations. Recently, the coupled-trajectory surface hopping (CTSH) method has been proposed to combine the key advantages of the coupled-trajectory mixed quantum–classical method based on XF and the fewest switches surface hopping. We here present a novel variant of CTSH, namely, sign-consistent CTSH (SC-CTSH), which considers proper trajectory clustering to reconstruct the nuclear density distribution and the consistency between wave function and active states to introduce decoherence. Using the exact quantum solutions as references, the high performance of SC-CTSH is benchmarked in the widely studied scattering models and compared with other related XF-based methods. Due to the incorporation of new trajectory clustering and sign consistency algorithms, SC-CTSH obtains more accurate quantum momentum and decoherence during the nonadiabatic dynamics, which makes the combination of XF and surface hopping more consistent and reliable. This study further highlights the significance of internal consistency between wave function and active states, which is important in the further development of mixed quantum–classical dynamics methods.

Daily high doses of atorvastatin alter neuronal morphology in a juvenile songbird model

Statins are highly effective and widely prescribed cholesterol lowering drugs. However, statins cross the blood-brain barrier and decrease neural cholesterol in animal models, raising concern that long-term statin use may impact cholesterol-dependent structures and functions in the brain. Cholesterol is a fundamental component of cell membranes and experimentally decreasing membrane cholesterol has been shown to alter cell morphology in vitro. In addition, brain regions that undergo adult neurogenesis rely on local brain cholesterol for the manufacture of new neuronal membranes. Thus neurogenesis may be particularly vulnerable to long-term statin use. Here we asked whether oral statin treatment impacts neurogenesis in juveniles, either by decreasing numbers of new cells formed or altering the structure of new neurons. The use of statins in children and adolescents has received less attention than in older adults, with few studies on potential unintended effects in young brains. We examined neurons in the juvenile zebra finch songbird in telencephalic regions that function in song perception and memory (caudomedial nidopallium, NCM) and song production (HVC). Birds received either 40 mg/kg of atorvastatin in water or water vehicle once daily for 2–3 months until they reached adulthood. We labeled newborn cells using systemic injections of bromodeoxyuridine (BrdU) and quantified cells double-labeled with antibodies for BrdU and the neuron-specific protein Hu 30–32 days post mitosis. We also quantified a younger cohort of new neurons in the same birds using antibody to the neuronal protein doublecortin (DCX). We then compared numbers of new neurons and soma morphology of BrdU + /Hu+ neurons between statin-treated and control birds. We did not find an effect of statins on the density of newly formed neurons in either brain region, suggesting that statin treatment did not impact neurogenesis or young neuron survival in our paradigm. However, we found that neuronal soma morphology differed significantly between statin-treated and control birds. Somata of BrdU + /Hu+ (30–32 day old) neurons were flatter and had more furrowed contours in statin-treated birds relative to controls. In a larger, heterogeneous cohort of non-birthdated BrdU-/Hu+ neurons, largely born prior to statin treatment, somata were smaller in statin-treated birds than in controls. Our findings indicate that atorvastatin may affect neural cytoarchitecture in both newly formed and mature neurons, perhaps as a consequence of decreased cholesterol availability in the brain.

Study on energy retrofits for rural residential envelopes in Northwest China

Structure of liquids from reference hard body fluids: Additive vs non-additive hard body models

Following the early simulation results for simple liquids, various hard body fluids have been used in molecular-based equations of state as a leading/reference term. This has been justified for normal liquids by the similarity of their structure, but for polar and associating ones, a direct application of hard body models has not been considered so far. Viewing the hard body models, fused-hard-sphere bodies, as simple geometrical objects, their mutual interaction is additive. However, when accounting for the mutual effect of the site–site interactions, the individual hard sphere–hard sphere interactions may become non-additive, and consequently, the resulting interaction between the hard bodies becomes non-additive, which may also affect their structure. The effect of the non-additivity on the structural properties, the site–site and dipole–dipole correlation functions are analyzed in detail by considering three polar fluids, quadrupolar carbon dioxide, dipolar acetonitrile, and acetone, as well as two associating fluids, methanol and water. The modification of the mutual geometry in the non-additive models leads to differences both in their structural and orientation correlations. The comparison of the structure of the non-additive purely repulsive hard-body models with those of the empirical models of the chosen real liquids shows surprising similarities, which extends the possibilities of the direct application of the hard-body fluids as reference systems in perturbation theories.

Exploring vaccination attitudes in African communities in Canada: A mixed-methods study protocol

Introduction Vaccine hesitancy is a complex issue influenced by many interacting factors. While literature on its contributing causes continues to expand, there is limited research on the contextual and cultural dynamics that shape vaccine hesitancy among African-born individuals in Canada. Identifying and understanding these factors is critical in developing targeted health interventions that address specific barriers to vaccination within this community. The study aims to explore the unique socio-cultural and context-specific elements of vaccine hesitancy among African community members living in Canada. Methods and analysis The study will use a mixed-methods approach to investigate vaccine hesitancy among African community members living in Southwestern Ontario. In the qualitative study, we will conduct semi-structured interviews and participatory focus groups within each of the selected study areas: London, Windsor and Chatham-Kent. The qualitative data will be collected, transcribed and then analyzed thematically using NVivo 12. For the quantitative study, we will provide participants with surveys to accurately assess the predictors of vaccine hesitancy. The quantitative data will be analyzed using logistic regression to explore how socio-cultural influences, trust, and accessible information impact vaccine hesitancy. Discussion This study addresses a significant gap in existing literature by providing cultural and contextual insights on the drivers of vaccine hesitancy among African-born individuals. Using a mix-method design, the study offers a rich understanding of the influences shaping vaccine decision-making. The findings will support the development of health policies and interventions aimed at improving overall health outcomes for African communities within Canada.

Alterations in looking at face-pareidolia images in autism

Abstract Face tuning is vital for adaptive and effective social cognition and interaction. This capability is impaired in a wide range of mental conditions including autism spectrum disorder (ASD). Yet the origins of this deficit are largely unknown. Here, an eye-tracking methodology had been implemented in adolescents with high-functioning ASD and in typically developing (TD) matched controls while administering a face-pareidolia task. The spatial distributions of eye fixation in five regions of interest [face, eyes, mouth, CFA (complementary face area, a face area beyond eyes and mouth) and non-face area (a screen area outside a face)] were recorded during spontaneous recognition of a set of Arcimboldo-like Face-n-Food images presented in a predetermined order from the least to most resembling a face. Individuals with ASD gave significantly fewer face responses and looked more often at the mouth, CFA, and non-face areas. By contrast, TD controls mostly fixated the face and eyes areas. The atypical visual scanning strategies could, at least partly, account for the lower face tuning in ASD, supporting the eye avoidance hypothesis, according to which ASD individuals concentrate less on the eyes because the eyes represent a source of emotional information that may make them feel uncomfortable.

The impact of hydration shell inclusion and chain exclusion in the efficacy of reaction coordinates for homogeneous and heterogeneous ice nucleation

Ice nucleation plays a pivotal role in many natural and industrial processes, and molecular simulations have proven vital in uncovering its kinetics and mechanisms. A fundamental component of such simulations is the choice of an order parameter (OP) that quantifies the progress of nucleation, with the efficacy of an OP typically measured by its ability to predict the committor probabilities. Here, we leverage a machine learning framework introduced in our earlier work [Domingues et al., J. Phys. Chem. Lett. 15, 1279, (2024)] to systematically investigate how key implementation details influence the efficacy of standard Steinhardt OPs in capturing the progress of both homogeneous and heterogeneous ice nucleation. Our analysis identifies distance and q6 cutoffs as the primary determinants of OP performance, regardless of the mode of nucleation. We also examine the impact of two popular refinement strategies, namely chain exclusion and hydration shell inclusion, on OP efficacy. We find neither strategy to exhibit a universally consistent impact. Instead, their efficacy depends strongly on the chosen distance and q6 cutoffs. Chain exclusion enhances OP efficacy when the underlying OP lacks sufficient selectivity, whereas hydration shell inclusion is beneficial for overly selective OPs. Consequently, we demonstrate that selecting optimal combinations of such cutoffs can eliminate the need for these refinement strategies altogether. These findings provide a systematic understanding of how to design and optimize OPs for accurately describing complex nucleation phenomena, offering valuable guidance for improving the predictive power of molecular simulations.

Mathematical modelling of reoviruses in cancer cell cultures

Oncolytic virotherapy has emerged as a potential cancer therapy, utilizing viruses to selectively target and replicate within cancer cells while preserving normal cells. In this paper, we investigate the oncolytic potential of unmodified reovirus T3wt relative to a mutated variant SV5. In animal cancer cell monolayer experiments it was found that SV5 was more oncolytic relative to T3wt. SV5 forms larger sized plaques on cancer cell monolayers and spreads to farther distances from the initial site of infection as compared to T3wt. Paradoxically, SV5 attaches to cancer cells less efficiently than T3wt, which lead us to hypothesize that there might be an optimal binding affinity with maximal oncolytic activity. To understand the relationship between the binding process and virus spread for T3wt and SV5, we employ mathematical modelling. A reaction-diffusion model is applied, which is fit to the available data and then validated on data that were not used for the fit. Analysis of our model shows that there is an optimal binding rate that leads to maximum viral infection of the cancer monolayer, and we estimate this value for T3wt and SV5. Moreover, we find that the viral burst size is an important parameter for viral spread, and that a combination of efficient binding and large burst sizes is a promising direction to further develop anti-cancer viruses.

Semantic segmentation model of multi-source remote sensing images was used to extract winter wheat at tillering stage

Electronic structure of graphene films prepared from water dispersions and their energy level alignments with organic semiconductors

The unique physical and chemical properties of graphene offer significant potential in a wide range of applications, particularly as a flexible electrode in electronic devices. Solution-processable graphene, especially graphene dispersion in water (GDW), has emerged as a promising candidate for cost-effective, environmentally friendly, and large-scale production. However, the energy level alignment between GDW and semiconductors, which is critical for designing efficient device architectures, remains insufficiently understood. In this study, we investigated the interfacial electronic structures of GDW electrodes with organic semiconductors (C60 and rubrene) using in situ x-ray/ultraviolet photoelectron spectroscopy. We also explored the effect of ultraviolet–ozone (UV–O3) treatment on the charge injection barriers. After 5 min of UV–O3 treatment, the work function of GDW increased by ∼0.4 eV due to surface oxidation, shifting the electron and hole injection barriers for C60 from 0.59 and 1.66 eV to 0.84 and 1.41 eV, respectively, and shifting those for rubrene from 1.82 and 0.74 eV to 2.14 and 0.42 eV, respectively. Weak interactions of both organic semiconductors with the GDW were observed, in contrast to metal electrodes. These results provide valuable insights into the design of future high-efficiency devices using GDW.

Research on the balanced, coordinated and sustainable development of China manufacturing industry

China’s manufacturing industry faces the multiple goals of balanced, coordinated and sustainable development. This paper clarifies the connotation of balanced, coordinated and sustainable development of the manufacturing industry from regional structure, industrial structure and development structure. The level of balanced, coordinated and sustainable development of the manufacturing industry is measured using various methods such as index construction model, coupled coordination model and objective assignment method. The temporal and spatial evolution characteristics of the balanced, coordinated and sustainable development of the manufacturing industry are analysed. The following conclusions were obtained: the overall level of manufacturing equilibrium in the east is high, and the level of manufacturing equilibrium in the west and northeast is low. Therefore, it is necessary to promote the level of manufacturing development in the central and western regions through industrial transfer and other means. The overall coordination level of manufacturing industry shows a clear upward trend. The coordination level of manufacturing industry in the east ranks first among the four regions, and the coordination level of manufacturing industry in the west has made the most obvious progress. The overall level of sustainable development of the manufacturing industry is on an upward trend, with the highest level of sustainable development of the manufacturing industry in the east and a relatively low level of sustainable development in the west. There is a need to achieve sustainable development of the manufacturing industry by promoting the integration and development of the digital economy and the manufacturing industry.

Research on an ultrafine water mist partition multistage dust suppression system in underground excavation tunnel

The Amsterdam Modeling Suite

In this paper, we present the Amsterdam Modeling Suite (AMS), a comprehensive software platform designed to support advanced molecular and materials simulations across a wide range of chemical and physical systems. AMS integrates cutting-edge quantum chemical methods, including Density Functional Theory (DFT) and time-dependent DFT, with molecular mechanics, fluid thermodynamics, machine learning techniques, and more, to enable multi-scale modeling of complex chemical systems. Its design philosophy allows for seamless coupling between components, facilitating simulations that range from small molecules to complex biomolecular and solid-state systems, making it a versatile tool for tackling interdisciplinary challenges, both in industry and in academia. The suite also emphasizes user accessibility, with an intuitive graphical interface, extensive scripting capabilities, and compatibility with high-performance computing environments.

Expression and immunological role of FUNDC2 in pan-cancer

FUNDC2 is a novel mitochondrial protein and is highly involved in various cancers. However, expression pattern and possible role and mechanism of FUNDC2 in pan-cancer remain to be investigated. TIMER 2.0 was used to investigate the expression patterns and immune infiltration of FUNDC2. GEPIA was applied to study the relationship between level of FUNDC2 and prognosis of the patients with pan-cancer. STRING was employed to analyze the potential interacting proteins of FUNDC2. The phosphorylation sites were predicted by cBioPortal and PhosphoNet. Furthermore, variations of FUNDC2 in cancers were investigated by cBioPortal. Finally, AlphaFold was used to predict the structure of FUNDC2. The data show that there were significant differences in the expression levels of FUNDC2 between cancer tissues and controls. Specifically, the levels of FUNDC2 in 8 cancers were significantly lower than the respective controls. The survival time of the cancer patients with higher levels of FUNDC2 was longer than that of lower FUNDC2 in most different types of cancers. The pattern of FUNDC2 was significantly related to immune infiltration of B cells of cancer patients. STRING analysis revealed that FUNDC2 can interact with FUNDC1, et al. Fifteen phosphorylation sites were predicted by PhosphoNet and cBioPortal, of which the S167 also overlapped with the mutation sites of FUNDC2. These data collectively show that the mitochondrial protein FUNDC2 may serve as a possible prognostic biomarker across various cancers and the mechanism may include immune infiltration.

Investigation of nozzle angle on the microstructure and abrasion resistance of jet electrodeposited Ni-TiC composites

Thermal averaging of Hamiltonians in NMR revisited

In this Note, we reexamine an earlier alternative proposal for averaging NMR spectroscopic parameters in the fast-exchange regime [D. H. Jones, N. D. Kurur, and D. Pl Weitekamp, Bull. Magn. Reson. 14, 214–219 (1992)], which argued that neglecting the contributions of nuclear spin energy in thermal averaging can lead to significant errors in the interpretation of NMR kinetic data while also violating the basic tenets of statistical thermodynamics. While other groups were quick to point out that this alternative proposal gave predictions that were inconsistent with prior experimental observations, subsequent theoretical and experimental work [L. J. Mueller and D. P. Weitekamp, Science 283, 61–65 (1999)] demonstrated that taking into account nuclear spin energies in exchange dynamics can indeed lead to a detectable contribution to the traditional averaging result. While the intuition that including nuclear spin energies in exchange dynamics could lead to an observable effect was ultimately found to be correct, the reason behind the failure of the earlier alternative averaging proposal was never fully articulated. In this work, it is shown that while both the traditional and alternative averaging proposals involve a thermal average over the system–environment interaction, the alternative averaging proposal also includes an additional thermal average over the Hamiltonian for the environment, which is the source of its error.

Factors affecting online health information-seeking behavior in young and middle-aged patients with stroke

This study aimed to explore the characteristics of online health information-seeking behavior and the influencing factors among young and middle-aged Chinese patients with stroke. The participants of this study were 230 young and middle-aged patients with stroke enrolled from a Class III Grade A hospital in Shandong Province, China, using convenience sampling from October 31, 2023, to May 15, 2024. Based on relevant theories and literature reviews, a self-administered questionnaire was used to analyze the influencing factors regarding six aspects: general demographic characteristics, disease factors, psychological factors, environmental factors, information factors, and information technology factors. Univariate, Correlation, and multivariate analyses were conducted to explore the factors affecting online health information-seeking behavior. The results showed that age, literacy level, stroke course, hospitalizations, treatment methods, number of combined chronic diseases, perceived usefulness, perceived ease of use, e-health literacy, self-efficacy, perceived benefit, health anxiety, quality of information, social influence, perceived risk, and privacy of information were all factors that influenced the online health information-seeking behavior in young and middle-aged patients with stroke. Age, perceived risk, and information privacy were negatively associated with online health information-seeking behavior, whereas the other variables were positively correlated. This study provides scientific insights into the intervention of online health information-seeking behavior in young and middle-aged patients with stroke and contributes to the enhancement of online health information literacy.

Genetic evidence from Mendelian randomization links CD40 levels to increased risk of estrogen receptor-positive breast cancer

Electron–electron repulsion in carbazole oligomer-attached <i>tris</i> (2,4,6-trichlorophenyl) methyl radicals

Luminescent radicals are gathering much attention as a new class of luminescent material. We have synthesized a new carbazole oligomer (mono, di, tri, tetra) substituted luminescent tris (2,4,6-trichlorophenyl) methyl (TTM) radicals. The photoluminescence (PL) spectra showed emission stemmed from the excited state charge transfer character. Despite the increase in the highest occupied molecular orbital level of the carbazole oligomer associated with increasing the oligomer length, the PL maxima showed a blue shift from di- to tetra-oligomer substitution. This unexpected behavior was explained by quantum chemical calculations, including electron–electron repulsion. The electron–electron repulsion on the donor orbital decreases when the oligomer length increases and leads to the blue shift of the emission. The blue shift of the emission accompanied by an increase in the photoluminescence quantum yield by substituting a large π-conjugated donor to a TTM radical would be a unique method to control the photophysical property of the luminescent radical.