bluuebunny/crossref_metadata_2025 huggingface dataset:
Fast, approximation-free molecular simulation of the SPC/Fw water model using non-reversible Markov chains
Authors: Höllmer Philipp , Maggs A. C. , Krauth Werner
Published: July 2024

In a world made of atoms, computer simulations of molecular systems such as proteins in water play an enormous role in science. Software packages for molecular simulation have been developed for decades. They all discretize Hamilton’s equations of motion and treat long-range potentials through cutoffs or discretization of reciprocal space. This introduces severe approximations and artifacts that must be controlled algorithmically. Here, we bring to fruition a paradigm for molecular simulation that relies on modern concepts in statistics to explore the thermodynamic equilibrium with an exact and efficient non-reversible Markov process. It is free of all discretizations, approximations, and cutoffs. We explicitly demonstrate that this approach reaches a break-even point with traditional molecular simulation performed at high precision, but without any of its approximations. We stress the potential of our paradigm for crucial applications in biophysics and other fields, and as a practical approach to molecular simulation. We set out a strategy to reach our goal of rigorous molecular simulation.
Influence of gender on clinical presentation, management practices and outcomes of ocular syphilis
Authors: Shields Melissa K. , Arantes Tiago E. , Lake Stewart R. , Belfort Rubens , Muccioli Cristina , Nascimento Heloisa , de Pinho Queiroz Rafael , Vasconcelos-Santos Daniel V. , Furtado João M. , Smith Justine R.
Published: July 2024

Ocular syphilis is a re-emerging inflammatory eye disease with a clear gender imbalance, disproportionately affecting men. We investigated the impact of gender on the presentation, management practices and clinical outcomes of this condition. Data generated from a study of patients consecutively diagnosed with ocular syphilis who attended a subspecialist uveitis service at one of four hospitals in Brazil over a 30-month period were disaggregated for analysis by gender. Two-hundred and fourteen eyes (161 men and 53 women) of 127 patients (96 men and 31 women) were included. Posterior uveitis was the most common presentation in both men and women (80.1% vs. 66.7%, p > 0.05), but men were significantly more likely to have vitritis as a feature of their disease (49.4% versus 28.8%, p = 0.019). Three eyes of women had nodular anterior scleritis (p = 0.015). Men were more likely to undergo a lumbar puncture to assess for neurosyphilis (71.9% vs. 51.6%, p = 0.048), but men and women undergoing a lumbar puncture were equally likely to have a cerebrospinal fluid abnormality (36.2% vs. 25.0%, p = 0.393). All patients were treated with aqueous penicillin G or ceftriaxone, and there was a trend towards more men receiving adjunctive systemic corticosteroid treatment as part of their management (65.2% vs. 46.7%, p = 0.071). There were no significant differences in the age of presentation, bilaterality of disease, anatomical classification of uveitis, initial or final visual acuity, and rates of ocular complications between men and women. Our findings indicate that ocular syphilis has comparable outcomes in men and women, but that there are differences in the type of ocular inflammation and management practices between the genders.
Enhancement of the chondrogenic differentiation capacity of human dental pulp stem cells via chondroitin sulfate-coated polycaprolactone-MWCNT nanofibers
Authors: Eldeen Ghada Nour , Elkhooly Tarek A. , El Bassyouni Gehan T. , Hamdy Tamer M. , Hawash Ahmed R. , Aly Riham M.
Published: July 2024

Most of the conditions involving cartilaginous tissues are irreversible and involve degenerative processes. The aim of the present study was to fabricate a biocompatible fibrous and film scaffolds using electrospinning and casting techniques to induce chondrogenic differentiation for possible application in cartilaginous tissue regeneration. Polycaprolactone (PCL) electrospun nanofibrous scaffolds and PCL film were fabricated and incorporated with multi-walled carbon nanotubes (MWCNTs). Thereafter, coating of chondroitin sulfate (CS) on the fibrous and film structures was applied to promote chondrogenic differentiation of human dental pulp stem cells (hDPSCs). First, the morphology, hydrophilicity and mechanical properties of the scaffolds were characterized by scanning electron microscopy (SEM), spectroscopic characterization, water contact angle measurements and tensile strength testing. Subsequently, the effects of the fabricated scaffolds on stimulating the proliferation of human dental pulp stem cells (hDPSCs) and inducing their chondrogenic differentiation were evaluated via electron microscopy, flow cytometry and RT‒PCR. The results of the study demonstrated that the different forms of the fabricated PCL-MWCNTs scaffolds analyzed demonstrated biocompatibility. The nanofilm structures demonstrated a higher rate of cellular proliferation, while the nanofibrous architecture of the scaffolds supported the cellular attachment and differentiation capacity of hDPSCs and was further enhanced with CS addition. In conclusion, the results of the present investigation highlighted the significance of this combination of parameters on the viability, proliferation and chondrogenic differentiation capacity of hDPSCs seeded on PCL-MWCNT scaffolds. This approach may be applied when designing PCL-based scaffolds for future cell-based therapeutic approaches developed for chondrogenic diseases.
Comprehensive landscape of m6A regulator-related gene patterns and tumor microenvironment infiltration characterization in gastric cancer
Authors: Peng Bin , Lin Yinglin , Yi Gao , Lin Mingzhen , Xiao Yao , Qiu Yezhenghong , Yao Wenxia , Zhou Xinke , Liu Zhaoyu
Published: July 2024

The epigenetic regulation of N6-methyladenosine (m6A) has attracted considerable interest in tumor research, but the potential roles of m6A regulator-related genes, remain largely unknown within the context of gastric cancer (GC) and tumor microenvironment (TME). Here, a comprehensive strategy of data mining and computational biology utilizing multiple datasets based on 28 m6A regulators (including novel anti-readers) was employed to identify m6A regulator-related genes and patterns and elucidate their underlying mechanisms in GC. Subsequently, a scoring system was constructed to evaluate individual prognosis and immunotherapy response. Three distinct m6A regulator-related patterns were identified through the unsupervised clustering of 56 m6A regulator-related genes (all significantly associated with GC prognosis). TME characterization revealed that these patterns highly corresponded to immune-inflamed, immune-excluded, and immune-desert phenotypes, and their TME characteristics were highly consistent with different clinical outcomes and biological processes. Additionally, an m6A-related scoring system was developed to quantify the m6A modification pattern of individual samples. Low scores indicated high survival rates and high levels of immune activation, whereas high scores indicated stromal activation and tumor malignancy. Furthermore, the m6A-related scores were correlated with tumor mutation loads and various clinical traits, including molecular or histological subtypes and clinical stage or grade, and the score had predictive values across all digestive system tumors and even in all tumor types. Notably, a low score was linked to improved responses to anti-PD-1/L1 and anti-CTLA4 immunotherapy in three independent cohorts. This study has expanded the important role of m6A regulator-related genes in shaping TME diversity and clinical/biological traits of GC. The developed scoring system could help develop more effective immunotherapy strategies and personalized treatment guidance.
QSAR, ADMET, molecular docking, and dynamics studies of 1,2,4-triazine-3(2H)-one derivatives as tubulin inhibitors for breast cancer therapy
Authors: Moussaoui Mohamed , Baammi Soukayna , Soufi Hatim , Baassi Mouna , El Allali Achraf , Belghiti M. E. , Daoud Rachid , Belaaouad Said
Published: July 2024

Breast cancer remains a leading cause of cancer-related deaths among women globally, necessitating the development of more effective therapeutic agents with minimal side effects. This study explores novel 1,2,4-triazine-3(2H)-one derivatives as potential inhibitors of Tubulin, a pivotal protein in cancer cell division, highlighting a targeted approach in cancer therapy. Using an integrated computational approach, we combined quantitative structure–activity relationship (QSAR) modeling, ADMET profiling, molecular docking, and molecular dynamics simulations to evaluate and predict the efficacy and stability of these compounds. Our QSAR models, developed through rigorous statistical analysis, revealed that descriptors such as absolute electronegativity and water solubility significantly influence inhibitory activity, achieving a predictive accuracy (R2) of 0.849. Molecular docking studies identified compounds with high binding affinities, particularly Pred28, which exhibited the best docking score of − 9.6 kcal/mol. Molecular dynamics simulations conducted over 100 ns provided further insights into the stability of these interactions. Pred28 demonstrated notable stability, with the lowest root mean square deviation (RMSD) of 0.29 nm and root mean square fluctuation (RMSF) values indicative of a tightly bound conformation to Tubulin. The novelty of this work lies in its methodological rigor and the integration of multiple advanced computational techniques to pinpoint compounds with promising therapeutic potential. Our findings advance the current understanding of Tubulin inhibitors and open avenues for the synthesis and experimental validation of these compounds, aiming to offer new solutions for breast cancer treatment.
Across-environment seed protein stability and genetic architecture of seed components in soybean
Authors: Wu Chengjun , Acuña Andrea , Florez-Palacios Liliana , Harrison Derrick , Rogers Daniel , Mozzoni Leandro , Mian Rouf , Canella Vieira Caio
Published: July 2024

The recent surge in the plant-based protein market has resulted in high demands for soybean genotypes with improved grain yield, seed protein and oil content, and essential amino acids (EAAs). Given the quantitative nature of these traits, complex interactions among seed components, as well as between seed components and environmental factors and management practices, add complexity to the development of desired genotypes. In this study, the across-environment seed protein stability of 449 genetically diverse plant introductions was assessed, revealing that genotypes may display varying sensitivities to such environmental stimuli. The EAAs valine, phenylalanine, and threonine showed the highest variable importance toward the variation in stability, while both seed protein and oil contents were among the explanatory variables with the lowest importance. In addition, 56 single nucleotide polymorphism (SNP) markers were significantly associated with various seed components. Despite the strong phenotypic Pearson’s correlation observed among most seed components, many independent genomic regions associated with one or few seed components were identified. These findings provide insights for improving the seed concentration of specific EAAs and reducing the negative correlation between seed protein and oil contents.
Sustainable synergistic approach to chemolithotrophs—supported bioremediation of wastewater and flue gas
Authors: Barla Rachael J. , Gupta Suresh , Raghuvanshi Smita
Published: July 2024

Flue gas emissions are the waste gases produced during the combustion of fuel in industrial processes, which are released into the atmosphere. These identical processes also produce a significant amount of wastewater that is released into the environment. The current investigation aims to assess the viability of simultaneously mitigating flue gas emissions and remediating wastewater in a bubble column bioreactor utilizing bacterial consortia. A comparative study was done on different growth media prepared using wastewater. The highest biomass yield of 3.66 g L−1 was achieved with the highest removal efficiencies of 89.80, 77.30, and 80.77% for CO2, SO2, and NO, respectively. The study investigated pH, salinity, dissolved oxygen, and biochemical and chemical oxygen demand to assess their influence on the process. The nutrient balance validated the ability of bacteria to utilize compounds in flue gas and wastewater for biomass production. The Fourier Transform–Infrared Spectrometry (FT–IR) and Gas Chromatography–Mass Spectrometry (GC–MS) analyses detected commercial-use long-chain hydrocarbons, fatty alcohols, carboxylic acids, and esters in the biomass samples. The nuclear magnetic resonance (NMR) metabolomics detected the potential mechanism pathways followed by the bacteria for mitigation. The techno-economic assessment determined a feasible total capital investment of 245.74$ to operate the reactor for 288 h. The bioreactor’s practicability was determined by mass transfer and thermodynamics assessment. Therefore, this study introduces a novel approach that utilizes bacteria and a bioreactor to mitigate flue gas and remediate wastewater.
Cross-sectional analysis of socioeconomic drivers of PM2.5 pollution in emerging SAARC economies
Authors: Musa Mohammad , Rahman Preethu , Saha Swapan Kumar , Chen Zhe , Ali Muhammad Abu Sufyan , Gao Yanhua
Published: July 2024

Within the intricate interplay of socio-economic, natural and anthropogenic factors, haze pollution stands as a stark emblem of environmental degradation, particularly in the South Asian Association for Regional Cooperation (SAARC) region. Despite significant efforts to mitigate greenhouse gas emissions, several SAARC nations consistently rank among the world’s most polluted. Addressing this critical research gap, this study employs robust econometric methodologies to elucidate the dynamics of haze pollution across SAARC countries from 1998 to 2020. These methodologies include the Pooled Mean Group (PMG) and Augmented Mean Group (AMG) estimator, Panel two-stage least squares (TSLS), Feasible Generalized Least Squares (FGLS) and Dumitrescu–Hurlin (D–H) causality test. The analysis reveals a statistically significant cointegrating relationship between PM2.5 and economic indicators, with economic development and consumption expenditure exhibiting positive associations and rainfall demonstrating a mitigating effect. Furthermore, a bidirectional causality is established between temperature and economic growth, both influencing PM2.5 concentrations. These findings emphasize the crucial role of evidence-based policy strategies in curbing air pollution. Based on these insights, recommendations focus on prioritizing green economic paradigms, intensifying forest conservation efforts, fostering the adoption of eco-friendly energy technologies in manufacturing and proactively implementing climate-sensitive policies. By embracing these recommendations, SAARC nations can formulate comprehensive and sustainable approaches to combat air pollution, paving the way for a healthier atmospheric environment for their citizens.
Time series analysis of COVID-19's impact on physician and dentist visits in Iran
Authors: Rezaei Satar , Ghiasvand Hesam , Brown Heather
Published: July 2024

This study aimed to assess the impact of the COVID-19 pandemic on general practitioner (GP), specialist, and dentist visits among 40 million Iranians covered by the Social Security Organization (SSO). A monthly interrupted time series analysis was conducted over a period of 72 months, including—47 months before the pandemic and 25 months after its onset. The outcomes variables were monthly number of GP, specialist, and dentist visits per 1000 SSO-insured individuals. The analysis was performed by total visits, visits to the SSO direct sector, and visits to the indirect sectors. The study found that in the first month of the pandemic, the number of visits per 1000 insured individuals significantly decreased for visits to GPs (by 51.12, 95% CI −64.42 to −37.88), visits to specialists (by 39.11, 95% CI −51.61 to −26.62), and visits to dentists (by 6.67, 95% CI −8.55 to −4.78). However, during the subsequent months of the pandemic, there was a significant increase in the number of monthly visits for all three categories, with GPs experiencing the highest increase (1.78 visits per 1000 insured), followed by specialists (1.32 visits per 1000 insured), and dentists (0.05 visits per 1000 insured). Furthermore, prior to the pandemic, the number of monthly GP visits per 1000 insured individuals was statistically significantly lower in the indirect sector compared to the direct sector (45.79, 95% CI −52.69 to −38.89). Conversely, the direct sector exhibited lower rates of specialist visits (25.84 visits per 1000 insured individuals, 95% CI 22.87 to 28.82) and dentist visits (0.75 visits per 1000 insured individuals, 95% CI 0.12 to 1.36) compared to the indirect sector. Additionally, the study found that in the first month of the pandemic, the monthly number of GP visits in the indirect sector significantly increased by 34.44 times (95% CI 24.81 to 44.08) compared to the direct sector. For specialist visits and dentist visits, the increase was 3.41 (95% CI −5.87 to 12.69) and 5.01 (95% CI 3.48 to 6.53) per 1000 insured individuals, respectively. Overall, the findings of this study demonstrate statistically significant disruptions in GP, specialist, and dentist visits during the COVID-19 pandemic, although some recovery was observed. Both the direct and indirect sectors experienced decreased visits.
Time pressure and deliberation affect moral punishment
Authors: Philippsen Ana , Mieth Laura , Buchner Axel , Bell Raoul
Published: July 2024

The deliberate-morality account implies that moral punishment should be decreased with time pressure and increased with deliberation while the intuitive-morality account predicts the opposite. In three experiments, moral punishment was examined in a simultaneous one-shot Prisoner’s Dilemma game with a costly punishment option. The players cooperated or defected and then decided whether or not to punish their partners. In Experiment 1, the punishment decisions were made without or with time pressure. In Experiment 2, the punishment decisions were immediate or delayed by pauses in which participants deliberated their decisions. In Experiment 3, participants were asked to deliberate self-interest or fairness before deciding whether to punish their partners. Different types of punishment were distinguished using the cooperation-and-punishment model. In Experiment 1, time pressure decreased moral punishment. In Experiment 2, deliberation increased moral punishment. So far, the evidence supports the deliberate-morality account. Experiment 3 demonstrates that the effect of deliberation depends on what is deliberated. When participants deliberated self-interest rather than fairness, moral punishment was decreased. The results suggest that unguided deliberation increases moral punishment, but the effects of deliberation are modulated by the type of deliberation that takes place. These results strengthen a process-based account of punishment which offers a more nuanced understanding of the context-specific effect of deliberation on moral punishment than the deliberate-morality account.
Neutrophil extracellular traps promote erectile dysfunction in rats with diabetes mellitus by enhancing NLRP3-mediated pyroptosis
Authors: Xu Ying , Ren Yan , Zou Wenli , Ji Shuiyu , Shen Wei
Published: July 2024

Erectile dysfunction (ED) is the most prevalent consequences in men with diabetes mellitus (DM). Recent studies demonstrates that neutrophil extracellular traps (NETs) play important roles in DM and its complications. Nevertheless, whether NETs are involved in ED remains unknown. This work intended to explore the role and mechanisms of NETs in ED in the context of DM. Here, we observed that NET generation and pyroptosis were promoted in DM rats with ED compared with controls. Mechanistically, NETs facilitated NLRP3 inflammasome activation and subsequently triggered pyroptosis under high glucose stress, ultimately leading to ED. Intriguingly, DNase I (a NET degrading agent) alleviated ED and corpus cavernosum injury in DM rats. Overall, NETs might induce ED in DM by promoting NLRP3-mediated pyroptosis in the corpus cavernosum.
Survival benefits of propofol-based versus inhalational anesthesia in non-metastatic breast cancer patients: a comprehensive meta-analysis
Authors: Zhang Yingjun , Yu Ping , Bian Lei , Huang Wanwei , Li Na , Ye Feng
Published: July 2024

Whether the anesthesia technique, inhalational general anesthesia (IGA) or propofol-based anesthesia (PBA), influences the long-term survival of non-metastatic breast cancer (eBC) remain unclear and controversial. We carried out a literature search on 16thJuly, 2022 for studies comparing IGA and PBA in eBC undergoing standard surgery, according to PRISMA 2020. The major endpoint in our study was overall survival (OS). Seventeen studies including four randomized clinical trials and thirteen retrospective cohort studies were included in the meta-analysis. Ten studies provided data for crude OS in unweighted eBC patients (imbalance in baseline characteristics). The summarized estimate HRs of the PBA group versus the IGA group (ten studies, N = 127,774, IGA group: 92,592, PBA group: 35,182.) was 0.83 (95%CI: 0.78–0.89). Compared with IGA, PBA was associated with both better 1-year OS (two studies, N = 104,083, IGA group: 84,074, PBA group: 20,009. Pooled HR = 0.80, 0.73–0.89) and 5-year OS (six studies, N = 121,580, IGA group: 89,472, PBA group: 32,108. HR = 0.80, 0.74–0.87). Ten studies applied PSM method to balance the baseline characteristics. In these weighted patients, PBA still showed a better OS (ten studies, N = 105,459, IGA group: 79,095, PBA group: 26,364. HR = 0.93, 0.87–1.00), a better 1-year OS (two studies, N = 83,007, IGA group: 67,609, PBA group: 15,398. HR = 0.88, 0.78–0.98) and a trend towards a better 5-year OS (nine studies, N = 121,580, IGA group: 76,797, PBA group: 24,066. HR = 0.95, 0.88–1.03). Loco-regional recurrence-free survival (LRRFS) was also better in PBA group (HR = 0.73, 0.61–0.86). The present study is the first comprehensive meta-analysis to demonstrate that propofol-based anesthesia could significantly improve OS and LRRFS in non-metastatic breast cancer patients, compared with inhalational anesthesia.
Prediction of hematoma expansion in spontaneous intracerebral hemorrhage using a multimodal neural network
Authors: Tanioka Satoru , Aydin Orhun Utku , Hilbert Adam , Ishida Fujimaro , Tsuda Kazuhiko , Araki Tomohiro , Nakatsuka Yoshinari , Yago Tetsushi , Kishimoto Tomoyuki , Ikezawa Munenari , Suzuki Hidenori , Frey Dietmar
Published: July 2024

Hematoma expansion occasionally occurs in patients with intracerebral hemorrhage (ICH), associating with poor outcome. Multimodal neural networks incorporating convolutional neural network (CNN) analysis of images and neural network analysis of tabular data are known to show promising results in prediction and classification tasks. We aimed to develop a reliable multimodal neural network model that comprehensively analyzes CT images and clinical variables to predict hematoma expansion. We retrospectively enrolled ICH patients at four hospitals between 2017 and 2021, assigning patients from three hospitals to the training and validation dataset and patients from one hospital to the test dataset. Admission CT images and clinical variables were collected. CT findings were evaluated by experts. Three types of models were developed and trained: (1) a CNN model analyzing CT images, (2) a multimodal CNN model analyzing CT images and clinical variables, and (3) a non-CNN model analyzing CT findings and clinical variables with machine learning. The models were evaluated on the test dataset, focusing first on sensitivity and second on area under the receiver operating curve (AUC). Two hundred seventy-three patients (median age, 71 years [59–79]; 159 men) in the training and validation dataset and 106 patients (median age, 70 years [62–82]; 63 men) in the test dataset were included. Sensitivity and AUC of a CNN model were 1.000 (95% confidence interval [CI] 0.768–1.000) and 0.755 (95% CI 0.704–0.807); those of a multimodal CNN model were 1.000 (95% CI 0.768–1.000) and 0.799 (95% CI 0.749–0.849); and those of a non-CNN model were 0.857 (95% CI 0.572–0.982) and 0.733 (95% CI 0.625–0.840). We developed a multimodal neural network model incorporating CNN analysis of CT images and neural network analysis of clinical variables to predict hematoma expansion in ICH. The model was externally validated and showed the best performance of all the models.
Nu–Gr correlation for laminar natural convection heat transfer from a sphere submitted to a constant heat flux surface
Authors: Zhen Qi , Tana  , Sun Yunfeng , Yan Caixia , Wang Hongzhi
Published: July 2024

The work numerically investigated laminar natural convection heat transfer from the single sphere with a constant heat flux surface in air over the wide range of Grashof number ($$10 \le Gr \le 10^{7}$$

10
≤
G
r
≤

10
7

). The more efficient and precise numerical method based on Bejan et al. was employed here, the accuracy of which has been confirmed through validation against a single sphere case. The heat transfer characteristics were systemically analyzed in terms of isothermal contours and streamlines around the sphere, dimensionless temperature and velocity profiles. Additionally, local Nusselt number as well as local pressure and friction drag coefficients were studied with different Grashof number. In comparison to the sphere with uniform heat flux surface, the heat transfer from the isothermal sphere was found to be enhanced attributable to a more robust buoyancy force and a steeper temperature gradient. Moreover, the average Nusselt number for the sphere with a constant heat flux between 60.4 and 98.6% of the isothermal sphere’s value, this range being contingent upon the specific Grashof number. What’s more, the proposed correlation addresses a notable void in the predictive understanding of heat transfer from the sphere with uniform heat flux, which is scenario prevalent in various engineering applications, particularly for the cooling of electrical and nuclear systems, and offer values for academic research.
Pilot study of implementing Managing and Adapting Practice in a German psychotherapy master’s program
Authors: Szota Katharina , van der Meer Anna S. , Bourdeau Teri , Chorpita Bruce F. , Chavanon Mira-Lynn , Christiansen Hanna
Published: July 2024

Despite a significant accumulation of research, there has been little systemic implementation of evidence-based practices (EBP) in youth mental health care. The fragmentation of the evidence base complicates implementation efforts. In light of this challenge, we sought to pilot a system that consolidates and coordinates the entire evidence base in a single direct service model (i.e., Managing and Adapting Practice; MAP) in the context of a legal reform of psychotherapy training in Germany. This pilot study aimed to evaluate the feasibility of the implementation of MAP into the curriculum of the reformed German master's program. Eligible participants were students in the master’s program at Philipps-University Marburg during the winter-term 2022/2023. Students first learned about MAP through introductions and role plays (seminar 1), followed by actively planning and conducting interventions using MAP resources for patients in a case seminar under supervision (seminar 2). A repeated-measures survey was conducted to investigate students’ knowledge gains, perception of MAP and changes in their self-rated confidence to use EBP. Results indicated that students perceive MAP to be manageable to learn. Positive progress was achieved with regard to their knowledge and self-reported confidence to use EBP, although interpretation and generalization of the results are limited by small and homogeneous samples, lack of statistical power and missing comparison groups. The feasibility of the implementation and suitability of measures are discussed. Important implications could be drawn with regard to future investigations.
Comprehensive investigation of material properties and operational parameters for enhancing performance and stability of FASnI3-based perovskite solar cells
Authors: Alqurashi Rania Saleh
Published: July 2024

Recent advancements in the efficiency of lead-based halide perovskite solar cells (PSCs), exceeding 25%, have raised concerns about their toxicity and suitability for mass commercialization. As a result, tin-based PSCs have emerged as attractive alternatives. Among diverse types of tin-based PSCs, organic–inorganic metal halide materials, particularly FASnI3 stands out for high efficiency, remarkable stability, low-cost, and straightforward solution-based fabrication process. In this work, we modelled the performance of FASnI3 PSCs with four different hole transporting materials (Spiro-OMeTAD, Cu2O, CuI, and CuSCN) using SCAPS-1D program. Compared to the initial structure of Ag/Spiro-OMeTAD/FASnI3/TiO2/FTO, analysis on current–voltage and quantum efficiency characteristics identified Cu2O as an ideal hole transport material. Optimizing device output involved exploring the thickness of the FASnI3 layer, defect density states, light reflection/transmission at the back and front metal contacts, effects of metal work function, and operational temperature. Maximum performance and high stability have been achieved, where an open-circuit voltage of 1.16 V, and a high short-circuit current density of 31.70 mA/cm2 were obtained. Further study on charge carriers capture cross-section demonstrated a PCE of 32.47% and FF of 88.53% at a selected capture cross-section of electrons and holes of 1022 cm2. This work aims to guide researchers for building and manufacturing perovskite solar cells that are more stable with moderate thickness, more effective, and economically feasible.
A single-bridge interleaved three-level LLC resonant converter with current sharing capability for fuel cell system
Authors: Zhao Qianqi , Cheng Xu-Feng , Li Yazhuo , Li He , Wang Dianlong , Liu Chenyang , Zhang Yong
Published: July 2024

This paper propose a wide gain single-bridge interleaved three-level LLC resonant converter with current sharing capability. This novel converter offers numerous advantages, including low cost, low current ripple, reduced voltage and current stress, widely gain range, high efficiency, good current sharing capability and versatile application scalability. Utilizing the three-level inverter + full-wave rectifier LLC converter as a representative case, the paper conducts an in-depth analysis and research on the proposed method. Finality, a 600 W experimental prototype was constructed and tested. Experimental results reveal that the proposed converter exhibits lower current ripple and a broader gain range. Moreover, the converter shows good current sharing capability (with a resonant element tolerance of 10%, the current error between the two phases does not exceed 12%) and high efficiency (peaking at 95.8%).
Experimental study on the effect of PVP, NaCl and EG on the methane hydrates formation and dissociation kinetics
Authors: Shen Kaixiang , Zhao Jin , Zhou Jiawei , Wang Zonghang , Wang Yingsheng
Published: July 2024

The problem of hydrate plug, low efficiency of hydrate dissociation and short production time in hydrate exploitation processes have significantly hindered the commercial viability of gas hydrate extraction. This study investigated the inhibitory effects of ethylene glycol (EG), EG + polyvinyl pyrrolidone (PVP), and EG + PVP + sodium chloride (NaCl) on methane hydrate formation through experiment. The hydrate inhibitory performance is evaluated by using differential of pressure curve, the amount of hydrate, and pressure drop values, and the effects of different temperatures, pressures, inhibitors, and injection time on hydrate dissociation are further studied. The experiment results indicate that the rank of inhibitors combination in terms of effectiveness is 5%EG + 0.5 wt%PVP + 3 wt%Nacl > 10%EG + 1 wt%PVP > 30% EG. At low-temperature conditions, 30% EG exhibits good inhibition of hydrate synthesis but poor dissociation efficiency. As temperature increases, the hydrates dissociation rate with 30% EG also increases. For the combination inhibitor system of EG, PVP, and NaCl, PVP will reduce the dissociation efficiency of hydrates, while EG and Nacl will improve the hydrate dissociation performance. For low production pressure, it is found that 10% EG + 10% NaCl have a good promotion effect on hydrate dissociation, whereas under high production pressure, 20% EG + 10% NaCl is more effective. Furthermore, injecting the inhibitors earlier enhances the dissociation of hydrates more effectively.
Associations between diffusion kurtosis imaging metrics and neurodevelopmental outcomes in neonates with low-grade germinal matrix and intraventricular hemorrhage
Authors: Zhang Chunxiang , Cheng Meiying , Zhu Zitao , Wang Kaiyu , Moon Brianna F. , Shen Sheng , Zhang Bohao , Wang Zihe , Lu Lin , Shang Honglei , Qin Chi , Yang Jinze , Lu Yu , Zhang Xiaoan , Zhao Xin
Published: July 2024

Diffusion Kurtosis Imaging (DKI)-derived metrics are recognized as indicators of maturation in neonates with low-grade germinal matrix and intraventricular hemorrhage (GMH-IVH). However, it is not yet known if these factors are associated with neurodevelopmental outcomes. The objective of this study was to acquire DKI-derived metrics in neonates with low-grade GMH-IVH, and to demonstrate their association with later neurodevelopmental outcomes. In this prospective study, neonates with low-grade GMH-IVH and control neonates were recruited, and DKI were performed between January 2020 and March 2021. These neonates underwent the Bayley Scales of Infant Development test at 18 months of age. Mean kurtosis (MK), radial kurtosis (RK) and gray matter values were measured. Spearman correlation analyses were conducted for the measured values and neurodevelopmental outcome scores. Forty controls (18 males, average gestational age (GA) 30 weeks ± 1.3, corrected GA at MRI scan 38 weeks ± 1) and thirty neonates with low-grade GMH-IVH (13 males, average GA 30 weeks ± 1.5, corrected GA at MRI scan 38 weeks ± 1). Neonates with low-grade GMH-IVH exhibited lower MK and RK values in the PLIC and the thalamus (P < 0.05). The MK value in the thalamus was associated with Mental Development Index (MDI) (r = 0.810, 95% CI 0.695–0.13; P < 0.001) and Psychomotor Development Index (PDI) (r = 0.852, 95% CI 0.722–0.912; P < 0.001) scores. RK value in the caudate nucleus significantly and positively correlated with MDI (r = 0.496, 95% CI 0.657–0.933; P < 0.001) and PDI (r = 0.545, 95% CI 0.712–0.942; P < 0.001) scores. The area under the curve (AUC) were used to assess diagnostic performance of MK and RK in thalamus (AUC = 0.866, 0.787) and caudate nucleus (AUC = 0.833, 0.671) for predicting neurodevelopmental outcomes. As quantitative neuroimaging markers, MK in thalamus and RK in caudate nucleus may help predict neurodevelopmental outcomes in neonates with low-grade GMH-IVH.
In Silico drug repurposing pipeline using deep learning and structure based approaches in epilepsy
Authors: Lv Xiaoying , Wang Jia , Yuan Ying , Pan Lurong , Liu Qi , Guo Jinjiang
Published: July 2024

Due to considerable global prevalence and high recurrence rate, the pursuit of effective new medication for epilepsy treatment remains an urgent and significant challenge. Drug repurposing emerges as a cost-effective and efficient strategy to combat this disorder. This study leverages the transformer-based deep learning methods coupled with molecular binding affinity calculation to develop a novel in-silico drug repurposing pipeline for epilepsy. The number of candidate inhibitors against 24 target proteins encoded by gain-of-function genes implicated in epileptogenesis ranged from zero to several hundreds. Our pipeline has repurposed the medications with most anti-epileptic drugs and nearly half psychiatric medications, highlighting the effectiveness of our pipeline. Furthermore, Lomitapide, a cholesterol-lowering drug, first emerged as particularly noteworthy, exhibiting high binding affinity for 10 targets and verified by molecular dynamics simulation and mechanism analysis. These findings provided a novel perspective on therapeutic strategies for other central nervous system disease.
Superhalogens inside fullerenes X@C2n (X = BO2, BeF3; 2n = 60, 70)
Authors: Xiong Mo , Kong Chuncai , Yang Zhimao , Yang Tao
Published: July 2024

Superhalogens inside fullerenes leads to the reverse charge transfer from fullerenes to superhalogens and positively charged fullerenes, in contrast to the conventional endohedral fullerenes like endohedral metallofullerenes.
Ultra-thin amphiphilic hydrogel electrolyte for flexible zinc-ion paper batteries
Authors: Xia Huan , Zhang Wei , Miao Chunyang , Chen Hao , Yi Chengjie , Shang Yihan , Shui Tao , Cao Xin , Liu Jiacheng , Kure-Chu Song-Zhu , Liang Feifei , Moloto Nosipho , Xiong Yipeng , Hihara Takehiko , Lu Weibing , Sun ZhengMing
Published: July 2024

The paper-like ZIBs can be folded and unfolded using the Miura folding technique, enhancing the areal energy density by a factor of 18.
Crystallization control via ligand–perovskite coordination for high-performance flexible perovskite solar cells
Authors: Chen Xin , Cai Weilun , Niu Tianqi , Wang Hui , Liu Chou , Zhang Zheng , Du Yachao , Wang Shuang , Cao Yang , Liu Pengchi , Huang Wenliang , Ma Chuang , Yang Ben , Liu Shengzhong (Frank) , Zhao Kui
Published: July 2024

Crystallization kinetics modulation of high-performance flexible perovskite photovoltaics achieving autonomous energy generation under outdoor settings.
Nanoformulations from olive pomace to enhance the efficacy of hydroxytyrosol as a natural pest control agent
Authors: Falsini Sara , Rosi Marzia Cristiana , Urciuoli Silvia , Andreani Annalisa , Papini Alessio , Gonnelli Cristina , Ristori Sandra
Published: July 2024

Biocompatible nanoformulations made from olive pomace and egg yolk phosphatidylcholine to deliver hydroxytyrosol as an antiparasitic agent.
The trade-off anionic modulation in metal–organic glasses showing color-tunable persistent luminescence
Authors: Chen Tianhong , Ma Yu-Juan , Xiao Guowei , Fang Xiaoyu , Liu Yumin , Li Kangjing , Yan Dongpeng
Published: July 2024

Ultralong room-temperature phosphorescence (RTP) and thermally activated delayed fluorescence (TADF) materials provide exciting opportunities for the rational design of persistent luminescence owing to their long-lived excitons.
Easy recycling of nanoscale Fe2O3-based catalysts for nitroarene reduction to anilines by the pyrolysis of a metallogel
Authors: Deng Wen-Ting , Zhong Xiang , Li Yang , Jia Xin-Jian , Luo Hai-Qing , Luo Xu-Zhong
Published: July 2024

The pyrolysis product L of metallogel Fe-2B-N3 has highly efficient reductive catalytic property for the conversion of nitroaromatic compounds to amine compounds under mild condition and easy recycling.
O-Alkyl derivatives of ferulic and syringic acid as lipophilic antioxidants: effect of the length of the alkyl chain on the improvement of the thermo-oxidative stability of sunflower oil
Authors: Forero-Doria Oscar , Guzmán Luis , Venturini Whitney , Zapata-Gomez Felipe , Duarte Yorley , Camargo-Ayala Lorena , Echeverría Cesar , Echeverría Javier
Published: July 2024

Edible oils supplemented with O-alkyl derivatives of ferulic and syringic acids exhibit greater resistance to thermo-oxidation and long-term storage.
Determination of trace heavy metal elements in litterfall by inductively coupled plasma optical emission spectrometry after extraction using choline chloride-based deep eutectic solvents
Authors: Zhong Junlei , Wang Zhikun , Chen Yujie , Huan Weiwei , Shi Man , Lei Lixin , Yu Xuejun , Chen Liang
Published: July 2024

Deep eutectic solvents based on choline chloride and maleic acid are effective in extracting Cd, Cu, Fe and Zn elements from litterfall materials.
Catalytic effects of graphene structures on Pt/graphene catalysts
Authors: Du Zhenzhen , Yu Fan , Wang Jun , Li Jiongli , Wang Xudong , Qian Aniu
Published: July 2024

The nitrogen species of graphene supports play a more important role than the oxygen species, SSA and pore volume for Pt/graphene catalysts in providing accessible active sites for ORRs.
Theoretical study of the catalytic hydrodeoxygenation of furan, methylfuran and benzofurane on MoS2
Authors: Kanhounnon Wilfried G. , Gueddida Saber , Koudjina Simplice , Richard Frédéric , Atohoun Guy Y. S. , Paul Jean-François , Lebègue Sébastien , Badawi Michael
Published: July 2024

Herein, we have studied the direct deoxygenation (DDO) (without prior hydrogenation) of furan, 2-methylfuran and benzofuran on the metal edge of MoS2 with a vacancy created under pressure of dihydrogen.
A chromatography-free one-pot, two-step synthesis of 1,2,4-thiadiazoles from primary amides via thiolation and oxidative dimerization under solvent-free conditions: a greener approach
Authors: Rajput Khushbu , Singh Vishal , Singh Sundaram , Srivastava Vandana
Published: July 2024

Synthesis of 1,2,4-thiadiazoles using Lawesson's reagent and TBHP via thiolation and oxidative dimerization of primary amides. This versatile and efficient method demonstrates excellent tolerance for various functional groups in amides.
A facile one-pot synthesis of tetrahydrobenzo[b]pyrans and 2-amino-4H-chromenes under green conditions
Authors: Momeni Sarieh , Ghorbani-Vaghei Ramin
Published: July 2024

This research developed a new nanocatalyst by incorporating nanocopper iodide onto the surface of modified layered double hydroxides.
Revealing the critical pore size for hydrogen storage via simultaneous enclathration and physisorption in activated carbon
Authors: Rothmund Erling Velten , He Jianying , Zhang Zhiliang , Xiao Senbo
Published: July 2024

Simultaneous physisorption in micropores and hydrate-enclathration in meso- and macropores within an activated carbon host can enhance H2 storage capacity under milder conditions.
The impact of RGO and MWCNT/RGO on the microwave absorption of NiFe2O4@Fe3O4 in the presence or absence of PANI
Authors: Jamadi Farnaz , Seyed-Yazdi Jamileh , Ebrahimi-Tazangi Fatemeh , Hosseiny Seyed Mohammad
Published: July 2024

This study investigates the impact of 1D (MWCNT) and 2D (RGO) carbonaceous structures on the microwave absorption performance of NiFe2O4@Fe3O4 nanocomposites decorated with/without PANI.
Potentiating light-harvesting tactics through an A–D–A structure: repolarization of tumor-associated macrophages through phototherapy
Authors: Liu Pai , Zhao Xinyue , Cao Jiayu , Tian Mengyan , Li Yaning , Ma Chunyan , Yang Tianyue , Liu Yi
Published: July 2024

This article proposed an AIEgen (TPA-2CN) with high molar absorption and photothermal efficiency. Free radicals and hyperpyrexia, inducing M2-to-M1 transformation in tumor macrophages, enabled synergistic phototherapy and immunotherapy.
Columnar liquid crystalline triphenylene-bis(dithiolene)nickel complexes. Soft photothermal materials
Authors: Cobos Silvia , García Gregorio , Folcia César L. , Ortega Josu , Etxebarria Jesús , López-Peña Gabriel , Ortgies Dirk H. , Martín Rodríguez Emma , Coco Silverio
Published: July 2024

This work reports new soft photothermal materials based on mesomorphic nickel bis(dithiolene) complexes bearing pentakis(dodecyloxy)triphenylene units, in which the triphenylene core and the metal complex are linked through alkyl connectors.
Social Media Public Opinion Detection Using Multimodal Natural Language Processing and Attention Mechanisms
Authors: Dui Yanxia , Hu Hongchun
Published: July 2024

The fast dissemination speed and wide range of information dissemination on social media also enable false information and rumors to spread rapidly on public social media. Attackers can use false information to trigger public panic and disrupt social stability. Traditional multimodal sentiment analysis methods face challenges due to the suboptimal fusion of multimodal features and consequent diminution in classification accuracy. To address these issues, this study introduces a novel emotion classification model. The model solves the problem of interaction between modalities, which is neglected by the direct fusion of multimodal features, and improves the model’s ability to understand and generalize the semantics of emotions. The Transformer’s encoding layer is applied to extract sophisticated sentiment semantic encodings from audio and textual sequences. Subsequently, a complex bimodal feature interaction fusion attention mechanism is deployed to scrutinize intramodal and intermodal correlations and capture contextual dependencies. This approach enhances the model’s capacity to comprehend and extrapolate sentiment semantics. The cross‐modal fused features are incorporated into the classification layer, enabling sentiment prediction. Experimental testing on the IEMOCAP dataset demonstrates that the proposed model achieves an emotion recognition classification accuracy of 78.5% and an F1‐score of 77.6%. Compared to other mainstream multimodal emotion recognition methods, the proposed model shows significant improvements in all metrics. The experimental results demonstrate that the proposed method based on the Transformer and interactive attention mechanism can more fully understand the information of discourse emotion features in the network model. This research provides robust technical support for social network public sentiment security monitoring.
Video object detection via space–time feature aggregation and result reuse
Authors: Duan Liang , Yang Rongfei , Yue Kun , Sun Zhengbao , Yuan Guowu
Published: July 2024

When detecting the objects in videos, motion always leads to object deterioration, like blurring and occlusion, as well as the strange state of the object's shape and posture. Consequently, the detection of video frames will lead to a decline in accuracy by using the image object detection model. This paper proposes an online video object detection method based on the one‐stage detector YOLOx. First, the module for space–time feature aggregation is given, which uses the space–time information of past frames to enhance the feature quality of the current frame. Then, the module for result reuse is given, which incorporates the detection results of past frames to improve the detection stability of the current frame. By these two modules, the trade‐off between accuracy and speed of video object detection could be achieved. Experimental results on the ImageNet VID show the improvement of speed and accuracy of the proposed method.
Design of an electrically small printed square loop antenna for closely spaced Tx/Rx systems
Authors: Truong Nhat , Das Sanghamitro , Sharma Satish K.
Published: July 2024

A highly miniaturised electrically small square loop antenna has been designed for operation at 2.5 GHz. The antenna is loaded using a simple series combination of two lumped inductors and two interdigitated capacitors in order to realise inherent impedance matching at a given miniaturisation level with respect to a specified source impedance, without using any external matching network. The designed antenna has an overall size of 0.061λ0 × 0.061λ0, which is approximately 75.6% miniaturised in terms of total loop length and 94% miniaturised in terms of overall footprint. The designed antenna is fabricated and the corresponding impedance matching and radiation patterns are measured, which are found to be in reasonable agreement with their simulated counterparts. Moreover, an investigation with two closely spaced electrically small SLAs, one for transmitting and the other for receiving, is carried out in this work in pursuit of maximising the isolation, which plays a crucial role in the Tx/Rx systems.