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A Robust Cross-Sectional Assessment of the Impacts of COVID-19 Pandemic on the Prevalence of Female Genital Mutilation Among 0–14 Years Old Girls in Nigeria
No full textBackground:Female genital mutilation (FGM) is a human rights violation that still affects more than 3 million girls aged 0–14 years each year. To achieve the Sustainable Development Goal 2030 agenda, efforts have been made at the local, national and international levels to end the practice by the year 2030. However, the recent COVID-19 pandemic may have reversed the progress made due to increased rates of early marriage of girls, violence against children and school closures during lockdowns. Although some surveys have examined changes in FGM prevalence over the COVID-19 period, changes at the national and sub-national levels among 0–14 years old girls have not been quantified.Objectives:This study aimed to understand the potential impacts of the COVID-19 pandemic on the likelihood of FGM among girls aged 0–14 years, and whether it affected progress towards the elimination of FGM.Design:We used Bayesian hierarchical regression models implemented within the integrated nested Laplace approximations frameworks.Methods:We modelled the likelihood and prevalence of FGM among girls aged 0–14 years before and after the COVID-19 pandemic in Nigeria, with respect to individual- and community-level characteristics, using Bayesian hierarchical models. We used the 2018 Demographic and Health Survey as the pre-COVID-19 period and the 2021 Multiple Indicator Cluster Survey as the post-COVID-19 period.Results:At the state level, FGM prevalence varied geographically and increased by 23% and 27% in the northwestern states of Katsina and Kana, respectively. There were 11% increase in Kwara and 14% increase in Oyo. However, at the national level, the prevalence of FGM was found to decrease from 19.5% to 12.3% between 2018 and 2021. Cultural factors were identified as the key drivers of FGM among 0–14 years old girls in Nigeria. The changes in the likelihood of girls undergoing FGM across the two time periods also varied across ethnic and religious groups following COVID-19 pandemic.Conclusion:Our findings highlight that FGM is still a social norm in some states/regions and groups in Nigeria, thereby highlighting the need for a continued but accelerated FGM interventions throughout the country
Vibronic Structure of the UV/Visible Absorption Spectra of Phenol and Phenolate:A Hybrid Density Functional Theory─Doktorov’s Quantum Algorithm Approach
No full textThe Doktorov’s quantum algorithm has been enacted in combination with time-dependent density functional theory (TD-DFT) to simulate the vibronic structure of the UV/visible absorption spectra of the phenol and phenolate molecules. On the one hand, DFT and TD-DFT are employed with classical algorithms to calculate the ground and excited-state electronic structures as well as their vibrational frequencies and normal modes, whereas, on the other hand, quantum algorithms are employed for evaluating the vibrational transition intensities. In comparison to a previous study, J. Phys. Chem. A 2024, 128, 4369-4377, which demonstrated Doktorov’s quantum algorithm as a proof of concept to predict the vibronic structure of ionization spectra, it is applied here to medium-size molecules with more than 30 vibrational normal modes, without accounting for Duschinsky rotations due to software limitations. This application to simulate the vibronic structures of the spectra of phenol and phenolate also enables assessing the impact of the differences in vibrational frequencies between the ground and excited electronic states.</p
Calculation of collisional line-broadening and shifting of acetylene using Complex Robert–Bonamy–Ma approach
No full textA comprehensive semi-classical study of the collisional line broadening and shift coefficients of C 2H 2 by several key perturbers (H 2, He, N 2, C 2H 2, CO, and CO 2) for astronomical applications using the Complex Robert–Bonamy–Ma (CRBM) framework is presented. Following the CRBM computational protocol, the intermolecular interaction potentials are constructed from atom–atom and electrostatic interactions, and then fitted to reproduce experimental room-temperature line-broadening parameters taken from the literature. In total, 657 experimental values are used in the fitting. The empirical potentials are then used to predict line broadening coefficients over a wide temperature range. Reference collisional line widths γ 0 and temperature exponents n for the commonly used single-power law are produced, as well as a set of parameters for the double-power law, which better reproduces the temperature dependence of theoretical predictions. The vibrational dependence of the line widths is studied using a new ab initio isotropic polarizability surface of C 2H 2 and is found to be negligible. The computed line broadening parameters are found to agree well with the experimental data, while the modelling of line shifts of HCCH is not satisfactory when compared to the experiment. The new line broadening data of C 2H 2 with the J (or m) dependence have been used to populate the ExoMol database www.exomol.com as part of the ExoMol pressure-broadening diet and can be used to model opacities of atmosphere of (extrasolar) planets. The CRBM methodology tested here on C 2H 2 can be used for other similar (closed-shell) systems in ExoMol that are important for exoplanetary atmospheric studies.</p
Le dommage au sein de nouveau livre 6 du Code civil:entre fausse révolution, révolution avortée et véritable (r)évolution
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Timed Obstruction Logic:A Timed Approach to Dynamic Game Reasoning
Get PDFReal-time cybersecurity and privacy applications require reliable verification methods and system design tools to ensure their correctness. Recently, a growing literature has recognized Timed Game Theory as a sound theoretical foundation for modeling strategic interactions between attackers and defenders. This paper proposes Timed Obstruction Logic (TOL), a formalism for verifying specific timed games with real-time objectives unfolding in dynamic models. These timed games involve players whose discrete and continuous actions can impact the underlying timed game model. We show that TOL can be used to describe important timed properties of real-time cybersecurity games. Finally, we provide a verification procedure for TOL and show that its complexity is PSPACE-complete, meaning that it is not higher than that of classical timed temporal logics like TCTL. Thus, we increase the expressiveness of properties without incurring any additional complexity
The investigation of the physical properties of nickel-based hydrides and the prediction of their suitability for hydrogen storage application
No full textWe exploited density functional theory (DFT) to conduct a thorough examination of the structural, mechanical, electronic, magnetic, thermodynamic, optical, and hydrogen storage features of the new XNiH3 (X: Sc and Y) perovskite hydrides. We discovered that the XScH3 compounds exhibited both mechanical and thermal stability through the computation of cohesive energy and elastic moduli. The crystal structure of XNiH3 (X: Sc and Y) compounds exhibits lattice constants of 3.376 Å for Sc and 3.525 Å for Y. The metallic nature of these compounds is currently assessed based on overall observations of electronic density of states and band structure. The analysis of B/G ratio (Pugh's ratio) indicated that these compounds are pliable materials. Further investigation revealed that their bond types primarily exhibit ionic nature. Through these compound properties, it has been determined that they are conductors with non-magnetic order. Moreover, these materials demonstrate promising optical characteristics such as conductivity, absorption, dielectric function, and refractive index. Our predictions suggest that ScNiH3 is a superior hydride with precise optical features. The vibrational stability of these crystalline materials was investigated using phonon dispersion curves and molecular dynamics simulations. Additionally, as their thermal characteristics vary with temperature, we studied heat capacity, entropy, energy, and free energy. Furthermore, the study assessed the hydrogen storage capacity of the XNiH3 compounds, yielding 2.83 wt% for ScNiH3 and 2.00 wt% for YNiH3. This work represents the first examination of XNiH3 perovskite hydrides, offering new opportunities in the field of hydrogen storage materials
Assessing Structural and Optical Properties of PTQ10-Based Donor Polymers in Solution for Eco-Friendly Photovoltaics: A Multiscale Modeling Study
No full textAqueous-processable materials are desired to produce and commercialize eco-friendly organic solar cells. Despite the achievement of developing aqueous soluble electron donor and acceptor polymers by incorporating polar side chains (SCs), the efficiency of the greenest devices is lower than that of state-of-the-art technology processed on halogenated solvents. To investigate the impact of different substituents on structural and optical properties in solution, we considered the backbone of the PTQ10 polymer with alkyl and alkoxy SCs. We simulated oligomer chains at low and high concentration conditions via classical molecular dynamics simulations, considering both a water/ethanol mixture and chloroform as solvents. Combining an unsupervised machine learning technique and density functional theory calculations, we validated the system size for quantum calculations and investigated the impact of SCs on the excited states. Then, following the sequential QM/MM approach, we determined the absorption spectra of each polymer. From the simulations at high concentrations, we observed the stacking of different oligomers, suggesting that polymer chains already showed aggregation in solution. This is consistent with our experimental findings, as we measured a red shift of the PTQ(8bO2) spectrum when changing from a chloroform mixture to an aqueous mixture. Finally, we investigated idealized dimer interface models, whose presence of electron-donating and electron-accepting groups results in mixed signatures in the absorption spectra, widening our understanding of polymer aggregation.</p