bluuebunny/crossref_metadata_2025 huggingface dataset:
A estimulação elétrica previne a atrofia muscular e a diminuição da interleucina-6 em músculos paralisados após lesão da medula espinal em ratos
Authors: Machado-Pereira Nicolas A. M. M. , do Nascimento Patrícia S. , de Freitas Gabriel R. , Bobinski Franciane , do Espírito Santo Caroline C. , Ilha Jocemar
Published: September 2024

Objetivo Analisar o trofismo muscular e a de interleucina-6 no músculo bíceps braquial de ratas com lesão medular cervical incompleta tratados com estimulação elétrica neuromuscular (EENM).

Métodos Ratas adultas foram submetidas à hemissecção da medula espinal em C5-C7 e a um protocolo de EENM de 5 semanas. O trofismo do bíceps braquial foi avaliado pela relação peso muscular/peso corporal e análise histológica. A expressão de interleucina-6 no bíceps braquial foi medida usando ensaio de imunoabsorção enzimática.

Resultados O grupo tratado com EENM apresentou preservação do trofismo muscular, assim como prevenção da redução dos níveis de interleucina-6.

Conclusão A lesão da medula espinal causa atrofia muscular e diminui a expressão de interleucina-6. Essas alterações são parcialmente prevenidas pela EENM. Os resultados sugerem um possível mecanismo de ação da EENM e ressaltam o uso clínico desta ferramenta terapêutica.
Avaliação do comportamento mecânico dos tendões patelar e semitendinoso utilizando a elastografia por ondas de cisalhamento (SSI) e testes de tração
Authors: Fontenelle André , Mannarino Pietro , Oliveira Liliam Fernandes de , Menegaldo Luciano Luporini , Souza Sérgio Augusto Lopes de , Fontenelle César Rubens da Costa
Published: September 2024

Objetivo Analisar as propriedades mecânicas dos tendões patelar (TP) e semitendinoso (ST) obtidos de cadáveres humanos congelados enquanto ainda frescos, provenientes de banco de tecidos, utilizando elastografia por ondas de cisalhamento (supersonic shearwave imaging, SSI, em inglês) e testes de tração.

Métodos Sete amostras de TP e cinco de ST foram testadas em máquina de tração e simultaneamente avaliadas por SSI. As medidas geradas possibilitaram comparar o comportamento mecânico dos tendões por curva stress x strain e módulo de cisalhamento (μ) em repouso. Também foi analisada a relação stress x μ sob tensão, e testada a relação entre esses parâmetros. Os resultados foram submetidos a análise estatística pelos testes t não-pareado com correção de Welch, correlação de Pearson e regressão linear para estimativa do módulo de Young (E).

Resultados O μ dos TP e ST em repouso foi, respectivamente, de 58,86 ± 5,226 kPa e 124,3 ± 7,231 kPa, com diferença estatisticamente significativa. O coeficiente de correlação entre stress e μ dos TP e ST foi classificado como muito forte. O E calculado dos TP e ST foi, respectivamente, de 19,97 kPa e 124,8 kPa, com diferença estatisticamente significativa.

Conclusão O ST foi mais rígido do que o TP nos testes de tração e nas avaliações por SSI. O μ esteve diretamente relacionado com o stress a que o tendão é submetido.

Relevância clínica Avaliar as propriedades mecânicas dos tendões mais utilizados como enxerto nas cirurgias de reconstrução ligamentar do joelho.
Tratamento cirúrgico percutâneo do dedo em gatilho
Authors: Orhan Serdar Satılmış
Published: September 2024

Objetivo Avaliar a eficácia da terapia de liberação percutânea em pacientes com dedo em gatilho.

Métodos Obtivemos os prontuários hospitalares de 120 pacientes submetidos à liberação percutânea, e seu estado final foi avaliado por telefone.

Resultados A amostra foi composta de 84 (70%) pacientes do sexo feminino e 36 (30%) do sexo masculino, com média de idade de 55,4 (variação: 30–79) anos e tempo médio de acompanhamento de 28,6 (variação: 6–74) meses. Bons resultados foram obtidos em 118 (98,3%) pacientes. Na primeira semana após o procedimento, a liberação foi realizada por método cirúrgico aberto em dois pacientes que apresentavam queixa de recidiva do quadro. Nenhuma limitação da amplitude de movimento articular foi detectada em nenhum dedo.

Conclusão A liberação percutânea apresenta vantagens em relação ao método cirúrgico aberto no tratamento cirúrgico do dedo em gatilho, como baixo custo, facilidade de execução, realização fora de centro cirúrgico, e taxas de complicações semelhantes.
Pé torto congênito: Dificuldades na manutenção do uso da órtese de Dennis-Brown pelos cuidadores
Authors: Sassi Fernando Minari , Nazario Filipe Augusto Shimanoe , Bardelli Gabriela , Pauleto Ana Carolina
Published: September 2024

Objetivo Identificar as principais dificuldades apresentadas pela família durante o uso da órtese de Dennis-Brown.

Método Esse estudo foi realizado com os responsáveis por pacientes tratados no período de 2015–2018, os quais responderam a um formulário com perguntas sobre a criança por google forms quanto às dificuldades no uso da órtese.

Resultado Com as respostas obtidas, identificamos que as dificuldades com a órtese independem do sexo, idade ou lado afetado na criança. Foi possível identificar que 41,7% dos pacientes que fizeram o uso da órtese apresentaram algum tipo de dificuldade, sendo a principal dificuldade a irritação da criança (93,3%).

Conclusão Sabendo que o principal fator de recidivas do PTC é a má aderência ao uso das órteses, o estudo de fatores que causam ou aumentam a probabilidade da interrupção do seu uso se torna um importante aliado para a criação de estratégias para facilitar o uso da órtese, assim possivelmente diminuindo a recidiva da doença.
How does risk interplay with trust in pre-and post-purchase intention to engage: PLS-SEM and ML classification approach
Authors: Sharkasi Nora , Agag Gomaa
Published: September 2024

This study explores the effect of perceived risk PR and perceived affective and cognitive trust, PAT and PCT, respectively, on the intention to engage with Facebook FB adverts. Most of the literature explores the intention to engage pre-purchase, and only limited studies address all behavioral manifestations of the intention to engage -other than eWoM- post-purchase. In this study we explore the effect of PR, PAT and PCT on the intention to endorse, comment, and pass-on in the pre- and post-purchase when satisfied or dissatisfied. We collected quantitative data from young FB users in Southeast Asia, aged between 17 and 30. By supplementing the PLS-SEM analysis with accuracy scores resulting from classification-based machine learning (ML) algorithms, we explore the mediating effect of PR in the pre-purchase stage and its moderating effect in the post-purchase intention to engage. Our findings support the negative mediation effect of PR on the association between PAT and PCT and the intention to comment, and its positive mediation to endorse and share pre-purchase. Whereas the PR positive moderation effect is confirmed in the post-purchase intention to engage. The study proposes several academic and managerial implications.
Direct UV absorption spectra of CO2+ in solid neon
Authors: Huang Wen-Jian , Chou Sheng-Lung , Lin Shu-Yu , Chen Hui-Fen , Wu Yu-Jong
Published: September 2024

The IR and UV absorption spectra of CO2+ isolated in solid neon were studied by using our newly built mass-selective matrix isolation system. The IR absorption spectrum revealed the formation of CO2 in both cationic and anionic forms in solid Ne, since neutral CO2 was also used to serve as an electron scavenger in this study. Subsequently, we recorded the UV absorption spectrum of the same matrix sample in the spectral region 270−400 nm, encompassing the electronic transitions of CO2+ from the ground state to the first two electronic excited states. Notably, the observation of the electronic transition A2Πu←X2Πg was dominated by the vibrational progression of the symmetric CO stretching mode, while a single sharp band was observed in the electronic transition B2Σu+←X2Πg. The presented spectra might be useful for future studies on terrestrial and astrochemical conjunctions.
Photochemistry of cyanoacetylene in solid argon revisited
Authors: Custer Thomas G. , Crépin Claudine , Gronowski Marcin , Lawzer Arun-Libertsen , Kołos Robert
Published: September 2024

Isotopic (2H and 15N) labelling and IR absorption spectroscopy have been used to study UV-induced transformations of cyanoacetylene in cryogenic noble gas matrices. The results obtained indicate that all observed isomerization processes involve single, isolated molecules of the precursor. No photoproducts have been found that would imply the recombination of fragments originating from different molecules.
Propyne confinement in solid parahydrogen: Methyl rotation and site effects
Authors: Lorin F. , Nguyen Anh H. M. , Gutiérrez-Quintanilla A. , Strom A. I. , Ceponkus J. , Anderson D. T. , Crépin C.
Published: September 2024

Samples of propyne trapped in solid parahydrogen show multiple peak structures in their infrared spectra. These structures are attributed to molecules in two distinct kinds of matrix sites. The most intense lines are assigned to propyne molecules executing a slightly hindered methyl rotation, as was extensively studied in our earlier publication from our two groups, and the other set of peaks to propyne trapped in a secondary site where the methyl rotation is quenched and replaced by methyl torsion within the matrix site. The assignment of the various rovibrational transitions is made possible by the observation of nuclear spin conversion (NSC) within the methyl group at long timescales. The NSC rate depends on the site and is much slower in the sites where the methyl rotation is quenched.
Relationship between cosmic ray intensity and Earth's magnetic field: Cross-wavelet analysis during intense and moderate geomagnetic storms
Authors: Uga Chali Idosa , Gautam Sujan Prasad , Adhikari Binod , Silwal Ashok , Giri Ashutosh
Published: September 2024

This study investigated the relationship between the cosmic ray intensity (CRI) and the horizontal component of Earth's magnetic field (dH) during two intense geomagnetic storms that occurred on September 8, 2017, and August 26, 2018, and a moderate storm on February 18, 2020 over three stations: IRKT, YKTK, and HRMS. The findings of this study indicate that the CRI and dH do not exhibit a simple association over each station. A significant decrease in CRI and dH was seen during the intense geomagnetic storm on September 8, 2017, over all stations as compared to the other two storm events. The decrease was more pronounced over the YKTK station, which has low cutoff rigidity (1.65 GV), than the HRMS (4.58 GV) and IRKT (3.64 GV) stations with high cutoff rigidity. Furthermore, the cross-wavelet analysis reveals that the relationship between CRI and dH varies with the strength of the storm, the location, and the cutoff rigidity of the station.
High pressure ferroelectric-like semi-metallic state in Eu-doped BaTiO3
Authors: Sahu Mrinmay , Ghosh Bishnupada , Joseph Boby , Mishra Asish Kumar , Mukherjee Goutam Dev
Published: September 2024

We have conducted a detailed high-pressure (HP) investigation on Eu-doped BaTiO3 using angle-resolved x-ray diffraction, Raman spectroscopy, and dielectric permittivity measurements. The x-ray diffraction data analysis shows a pressure-induced structural phase transition from the ambient tetragonal to the mixed cubic and tetragonal phases above 1.4 GPa. The tetragonality of the sample due to the internal deformation of the TiO6 octahedra caused by the charge difference from Eu doping cannot be lifted by pressure. Softening, weakening, and disappearance of low-frequency Raman modes indicate ferroelectric tetragonal to the paraelectric cubic phase transition. However, the pressure-induced increase in the intensity of [E(LO), A1(LO)] and the octahedral breathing modes indicate that the local structural inhomogeneity remains in the crystal and is responsible for spontaneous polarization in the sample. The low-frequency electronic scattering response suggests pressure-induced carrier delocalization, leading to a semi-metallic state in the system. Our HP dielectric constant data can be explained by the presence of pressure-induced localized clusters of microscopic ferroelectric ordering. Our results suggest that the HP phase coexistence leads to a ferroelectric-like semi-metallic state in Eu-doped BaTiO3 under extreme quantum limits.
Instability analysis of perovskite solar cells via short-circuit impedance spectroscopy: A case study on NiOx passivation
Authors: Almora Osbel , López-Varo Pilar , Escalante Renán , Mohanraj John , Marsal Lluis F. , Olthof Selina , Anta Juan A.
Published: September 2024

Perovskite solar cells (PSCs) continue to be the “front runner” technology among emerging photovoltaic devices in terms of power conversion efficiency and versatility of applications. However, improving stability and understanding their relationship with their ionic–electronic transport mechanisms continue to be challenging. In this work, a case study of NiOx-based inverted PSCs and the effect of different interface passivating treatments on device performance is presented. Impedance spectroscopy (IS) measurements in short-circuit conditions were performed under different illumination intensities, as well as bias-stress operational stability tests under constant illumination intensity. Surface treatments that involved bulky Lewis bases resulted in better and more stable performance. In contrast, acidic anion donors could induce both an initial performance decrease with a characteristic three-arcs impedance Nyquist plot and a subsequent instability during light exposure. Drift–diffusion simulations suggest strong modifications of surface recombination at the interface with the hole transport material, and for the ion concentration and mobilities in the perovskite. Importantly, capacitance and resistance are shown to peak maximum and minimum values, respectively, around mobile ion concentration (Nion) of 1016 and 1017 cm−3. These features relate to the transition from a drift-, for low Nion below a threshold value, to a diffusion-dominated transport in the bulk of the perovskite, for high Nion beyond the threshold value. Our results introduce a general route for characterization of instability paths in PSCs via IS performed under short-circuit conditions.
Diffusion mechanisms for spinel ferrite NiFe2O4 by using kinetic activation–relaxation technique
Authors: Restrepo Oscar A. , Becquart Charlotte S. , Mousseau Normand
Published: September 2024

Mass transport in bulk spinel ferrites NiFe2O4 is studied computationally using the kinetic activation–relaxation technique (k-ART), an off-lattice kinetic Monte Carlo algorithm. Diffusion mechanisms—difficult to observe with molecular dynamics—are described by k-ART. Point defects are assumed to be responsible for ionic diffusion; thus, both cation and anion defects are investigated. This work focuses on vacancies and interstitials by comparing their properties with two Buckingham potential parameterizations: one with nominal charges and the other with partial charges. Both potentials are corrected at short distances, thus allowing interstitial diffusion and avoiding the catastrophic infinite energies appearing with Buckingham at short distances. The energy landscape along different pathways is described in detail. Both potentials predict the same mechanisms but different migration energies. Mechanisms by which a normal spinel is transformed to an inverse spinel via cation diffusion are unveiled, and diffusion coefficients are predicted. We find that interstitial Ni diffusion involves the movement of two Ni ions and that O interstitials trigger a collective diffusion of O ions, while an O vacancy diffuses by an O ion moving to the center of a cuboctahedron.
Beyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures
Authors: Perets Ethan A. , Konstantinovsky Daniel , Santiago Ty , Videla Pablo E. , Tremblay Matthew , Velarde Luis , Batista Victor S. , Hammes-Schiffer Sharon , Yan Elsa C. Y.
Published: September 2024

Experimental methods capable of selectively probing water at the DNA minor groove, major groove, and phosphate backbone are crucial for understanding how hydration influences DNA structure and function. Chiral-selective sum frequency generation spectroscopy (chiral SFG) is unique among vibrational spectroscopies because it can selectively probe water molecules that form chiral hydration structures around biomolecules. However, interpreting chiral SFG spectra is challenging since both water and the biomolecule can produce chiral SFG signals. Here, we combine experiment and computation to establish a theoretical framework for the rigorous interpretation of chiral SFG spectra of DNA. We demonstrate that chiral SFG detects the N–H stretch of DNA base pairs and the O–H stretch of water, exclusively probing water molecules in the DNA first hydration shell. Our analysis reveals that DNA transfers chirality to water molecules only within the first hydration shell, so they can be probed by chiral SFG spectroscopy. Beyond the first hydration shell, the electric field-induced water structure is symmetric and, therefore, precludes chiral SFG response. Furthermore, we find that chiral SFG can differentiate chiral subpopulations of first hydration shell water molecules at the minor groove, major groove, and phosphate backbone. Our findings challenge the scientific perspective dominant for more than 40 years that the minor groove “spine of hydration” is the only chiral water structure surrounding the DNA double helix. By identifying the molecular origins of the DNA chiral SFG spectrum, we lay a robust experimental and theoretical foundation for applying chiral SFG to explore the chemical and biological physics of DNA hydration.
Ultrasonic characterization of bonding interfaces using Stoneley waves
Authors: Ju Haonan , Ye Tianming , Hu Wenxiang , Shen Hengguang
Published: September 2024

An ultrasonic nondestructive method for evaluating bonding interface properties using Stoneley waves was proposed. First, a theoretical model was established. In this model, the dispersion relationship of the Stoneley wave at the quartz–steel interface and the transient signals generated by a pulse were analyzed. Significant differences were observed in the dispersion characteristics of Stoneley waves under different weak bonding conditions. Laser ultrasonic experiments were conducted to confirm the theoretical predictions, in which different interfacial strengths were simulated through the bonding–curing times. Based on these results, the inversion method was implemented to reconstruct the interfacial stiffness by using the corresponding dispersion of the Stoneley wave at different quartz–steel bonding interfaces extracted by the spectral analysis method. The results showed a similar tendency to those shown by theoretical predictions. Finally, the reconstructed interfacial stiffnesses were used to calculate the transient waveforms of the interface waves at different bonding–curing times, and the results showed good consistency with the experimental results, thereby verifying the rationality of the inversion results.
Experimental investigations of air-cavity formation in viscous and viscoelastic liquids
Authors: Magos I. , Bălan C.
Published: September 2024

This study delves into the phenomenon of air cavity formation resulting from sphere-liquid impacts, a subject of enduring scientific interest with broad interdisciplinary applications. The actual cavity and air bubble volumes following cavity rupture are for the first time measured and analyzed, in correlation with the thinning of the air filament. Utilizing direct visualization and an original image processing technique, we introduce a method for these precise measurements. We have explored the dynamics of this phenomenon across various fluids, including sunflower oil, glycerin, and polyethylene oxide (PEO) viscoelastic solutions. Impact velocity and fluid properties dictate not only the topology of the air cavity but also the volume dynamics and the evolution of the air thread near cavity rupture. Experiments with PEO solutions show that increasing polymer concentration influences elasticity, resulting in narrower cavity interfaces and reduced air volume attached to the sphere after cavity rupture. The asymmetry of the air cavity is diminished with increasing viscosity and is amplified in the presence of fluid elasticity. Insights into cavity shapes generated by the impact of a spherical body in a liquid, and correlating cavity dynamics with fluid properties, contribute to advancing knowledge in various fields, from solid–fluid interaction and rheology to biomechanics and biology.
A unique approach to address avoided crossings in the charge stabilization curve for LUMO identification
Authors: Kumar Deepak , Gupta Ashish Kumar
Published: September 2024

In quantum chemistry, Lowest Unoccupied Molecular Orbital (LUMO) is important for studying various chemical processes, including photochemical reactions, electron attached states, and electron excites states. Recently, an effective method has been introduced that involves the use of the Parametric Equation of Motion (PEM) in conjunction with the nuclear charge stabilization method for precise identification of true LUMO. However, the inclusion of extra diffuse functions in the basis set, which is necessary for describing electron-attached and electron-excited states, can cause issues due to the presence of the same symmetry states, leading to avoided crossing. Identifying the true LUMO among these avoided crossings is challenging due to the mixing of states and the exchange of their orbital character. This article introduces a modification of the PEM to identify the true LUMO by preventing the stabilization of specific states involved in avoided crossings. The present method is highly effective and requires minimal computational cost.
Markov-chain sampling for long-range systems without evaluating the energy
Authors: Tartero Gabriele , Krauth Werner
Published: September 2024

In past decades, enormous effort has been expended to develop algorithms and even to construct special-purpose computers in order to efficiently evaluate total energies and forces for long-range-interacting particle systems, with the particle-mesh Ewald and the fast multipole methods as well as the “Anton” series of supercomputers serving as examples for biomolecular simulations. Cutoffs in the range of the interaction have also been used for large systems. All these methods require extrapolations. Within Markov-chain Monte Carlo, in thermal equilibrium, the Boltzmann distribution can, however, be sampled natively without evaluating the total energy. Using as an example the Lennard-Jones interaction, we review past attempts in this direction and then discuss in detail the class of cell-veto algorithms that allow for the fast, native sampling of the Boltzmann distribution without any approximation, extrapolation, or cutoff even for the slowly decaying Coulomb interaction. The computing effort per move remains constant with increasing system size, as we show explicitly. We provide worked-out illustrations and pseudocode representations of the discussed algorithms. Python scripts are made available in an associated open-source software repository.
Direct measurement of forces in air-based acoustic levitation systems
Authors: Brown Nina M. , VanSaders Bryan , Kronenfeld Jason M. , DeSimone Joseph M. , Jaeger Heinrich M.
Published: September 2024

Acoustic levitation is frequently used for non-contact manipulation of objects and to study the impact of microgravity on physical and biological processes. While the force field produced by sound pressure lifts particles against gravity (primary acoustic force), multiple levitating objects in the same acoustic cavity interact via forces that arise from scattered sound (secondary acoustic forces). Current experimental techniques for obtaining these force fields are not well-suited for mapping the primary force field at high spatial resolution and cannot directly measure the secondary scattering force. Here, we introduce a method that can measure both acoustic forces in situ, including secondary forces in the near-field limit between arbitrarily shaped, closely spaced objects. Operating similarly to an atomic force microscope, the method inserts into the acoustic cavity a suitably shaped probe tip at the end of a long, flexible cantilever and optically detects its deflection. This makes it possible to measure forces with a resolution better than 50 nN and also to apply stress or strain in a controlled manner to manipulate levitated objects. We demonstrate this by extracting the acoustic potential present in a levitation cavity, directly measuring the acoustic scattering force between two objects, and applying tension to a levitated granular raft of acoustically bound particles in order to obtain the force–displacement curve for its deformation.
Steady-state properties of multi-orbital systems using quantum Monte Carlo
Authors: Erpenbeck A. , Blommel T. , Zhang L. , Lin W.-T. , Cohen G. , Gull E.
Published: September 2024

A precise dynamical characterization of quantum impurity models with multiple interacting orbitals is challenging. In quantum Monte Carlo methods, this is embodied by sign problems. A dynamical sign problem makes it exponentially difficult to simulate long times. A multi-orbital sign problem generally results in a prohibitive computational cost for systems with multiple impurity degrees of freedom even in static equilibrium calculations. Here, we present a numerically exact inchworm method that simultaneously alleviates both sign problems, enabling simulation of multi-orbital systems directly in the equilibrium or nonequilibrium steady-state. The method combines ideas from the recently developed steady-state inchworm Monte Carlo framework [Erpenbeck et al., Phys. Rev. Lett. 130, 186301 (2023)] with other ideas from the equilibrium multi-orbital inchworm algorithm [Eidelstein et al., Phys. Rev. Lett. 124, 206405 (2020)]. We verify our method by comparison with analytical limits and numerical results from previous methods.
Radical pair mechanism and the role of chirality-induced spin selectivity during planaria regeneration
Authors: Tiwari Yash , Raghuvanshi Parul , Poonia Vishvendra Singh
Published: September 2024

Planaria serve as an intriguing model system wherein the effects of electric and magnetic fields on various biochemical pathways during cell morphogenesis can be studied. Recent experimental observations have demonstrated the non-trivial modulation of reactive oxygen species (ROS) levels by a weak magnetic field (WMF) during planaria regeneration. However, the underlying biophysical mechanism behind this remains elusive. In this work, we investigate the role of the radical pair mechanism (RPM) and attempt to explain the experimental results of the effect of WMFs on ROS modulation during planaria regeneration. We also propose that instead of the flavin adenine dinucleotide-superoxide radical pair (FADH•−O2•−), a non-superoxide-based flavin adenine dinucleotide-tryptophan radical pair (FAD•−−TrpH•+) might be a more suitable radical pair (RP) candidate for the observed ROS modulation. We also investigate the role of chirality-induced spin selectivity on ROS levels by including it in the framework of the RPM. We conclude that the singlet initiated FAD•−−TrpH•+ is a more realistic choice of RP, and hence, superoxide formation might happen later and not during the RP spin dynamics.
Pure rotational and rovibrational spectroscopy of cyclopropylamine in the far-infrared region: –NH2 torsion
Authors: Liang Yue , Fábri Csaba , Su Junjie , Billinghurst Brant , Zhao Jianbao , Chen Ziqiu , Liu Bowen
Published: September 2024

The pure rotational and rovibrational spectra of the ν27 –NH2 torsion of cyclopropylamine (CPA) in the far-infrared region were measured with a high-resolution Fourier transform infrared coupled to a synchrotron. The complex spectra reflect the presence of both trans and gauche conformers. Analysis of the pure rotational spectra (34–64 cm−1) yielded accurate rotational and centrifugal distortion constants of the ground and first two torsional excited states of trans-CPA. The fundamental, hot bands and weak overtones were identified and assigned in the 200–550 cm−1 range. Global analysis of over 19 000 transitions provides accurate energy levels of the torsional polyads up to vT = 3. The torsional levels and their rotational constants were in agreement with the theoretical results from quasiadiabatic channel reaction path Hamiltonian (RPH) calculations, emphasizing the need for molecular-specific theoretical treatments for large amplitude motions. Tunneling components of the torsional fundamental of gauche-CPA were assigned based on the RPH results and symmetry considerations, differing from previous experimental and theoretical work. This comprehensive spectroscopic characterization of CPA is crucial for its potential detection in the interstellar medium as a precursor to complex prebiotic molecules, providing essential data for future astronomical searches and advancing our understanding of nitrogen-containing organic molecules in space.
Material discovery and modeling acceleration via machine learning
Authors: Zuccarini Carmine , Ramachandran Karthikeyan , Jayaseelan Doni Daniel
Published: September 2024

This paper delves into the transformative role of Machine Learning (ML) and Artificial Intelligence (AI) in materials science, spotlighting their capability to expedite the discovery and development of newer, more efficient, and stronger compounds. It underscores the shift from traditional, resource-intensive approaches toward data-driven methodologies that leverage large datasets to predict properties, identify new materials, and optimize synthesis conditions with a satisfactory level of accuracy. Highlighting various techniques, including supervised, unsupervised, and reinforcement learning, alongside deep learning potential, the chapter presents case studies and applications ranging from predicting stress points in stochastic fields to optimizing thermal protection systems for spacecraft re-entry. It also explores the challenges and future directions, emphasizing the need for integrating experimental validations and developing tailored algorithms to overcome data and computational constraints. The narrative showcases ML and AI’s promise in revolutionizing material discovery, paving the way for innovative solutions in science and engineering.
Augmenting the basis of lodging tolerance in wheat (Triticum aestivum) under natural and simulated conditions
Authors: Khobra Rinki , Sheoran Sonia , Sareen Sindhu , Meena Braj Kishor , Kumar Arvind , Singh Gyanendra
Published: September 2024

In wheat (Triticum aestivum), canopy architecture, culm diameter and stem strength are the key providers of lodging tolerance. To better understand the lodging phenomenon and determine the best linked trait to lodging, a study of lodging resistance was conducted in both artificially-induced and natural lodging conditions. Various morphological, phenological and biochemical traits, such as acid detergent fibre, acid detergent lignin, cellulose and activity of lignin-synthesising enzymes (phenylalanine ammonia lyase and tyrosine ammonia lyase) were recorded. Anatomical features were also examined by light microscopy, using the Wiesner reaction. Genotype C306 demonstrated the highest susceptibility to lodging compared to other varieties due to its limited production of lignin-synthesising enzymes, as well as its taller plant height and narrower culms. The dwarf mutants (DM6 and DM7) have a stronger resistance against lodging because they have thick stems and a short plant canopy structure. The most suitable donors for lodging are semidwarf varieties (HD2967, DPW621-50, DBW88) because they have higher production of lignin and lignin-synthesising enzymes. Grey correlation analysis also confirmed the ability of these three genotypes to tolerate lodging. The genotypes studied were comprehensively ranked. The study also includes an effort towards the standardisation of lodging methodology under artificial conditions.
Effect of climate change on habitat suitability and recruitment dynamics of swimming crabs in the Taiwan Strait
Authors: Naimullah Muhamad , Lan Kuo-Wei , Mammel Mubarak , Chen Lu-Chi , Wu Yan-Lun , Hsiao Po-Yuan , Liang Ting-Yu , Fazhan Hanafiah , WaiHo Khor
Published: September 2024

Context Climate change reportedly affects global fisheries, including the highly valuable swimming crabs, an important benthic species in Asian waters. Aims The aim of this study was to determine the effects of El Niño–Southern Oscillation (ENSO) events on catch rates and habitat suitability of Portunus pelagicus, Portunus sanguinolentus and Charybdis feriatus in the Taiwan Strait. Methods We combined marine remote sensing data with Taiwanese trap vessel data to develop a weighted habitat suitability index modelling and analyse the recruitment dynamics of swimming crabs in different ENSO events. Key results Our results suggest that Increasing salinity (>33.5 PSU) and sea temperature (>18.6°C) during La Niña events had a positive effect on stock recruitment and habitat suitability index of P. pelagicus and C. feriatus. By contrast, P. sanguinolentus were not affected by ENSO events. The low catch rates for P. sanguinolentus in normal years and for C. feriatus and P. pelagicus in normal and El Niño years were highly consistent with the significant shrinkage of the habitat suitability index. Conclusions Monitoring climate change and environmental factors is essential for understanding their effects on marine ecosystems. Implications This research can help implement sustainable crab fisheries.
Expanding our understanding of nitrogen dynamics after fire: how severe fire and aridity reduce ecosystem nitrogen retention
Authors: Strain Maxwell Kay , Brady Mary K. , Hanan Erin J.
Published: September 2024

Background Fires release large pulses of nitrogen (N), which can be taken up by recovering plants and microbes or exported to streams where it can threaten water quality. Aims The amount of N exported depends on the balance between N mineralisation and rates of N uptake after fire. Burn severity and soil moisture interact to drive these rates, but their effects can be difficult to predict. Methods To understand how soil moisture and burn severity influence post-fire N cycling and retention in a dryland watershed, we quantified changes in plant biomass, plant N content, soil microbial biomass, inorganic N pools, and net N mineralisation for 2 years after fire. We compared sites that were unburned with those that burned at moderate or high severity, capturing variation in soil moisture within each severity category. Key results Severe fire limited N uptake by plants. Dry conditions after fire limited both plant and microbial N uptake. Implications When fire is severe or when soils are relatively dry after fire, recovering plants and microbes are less likely to take up post-fire N and therefore, N in these sites is more susceptible to export.
Observations of wildfire spread dynamics in southern Australian grasslands
Authors: Cruz Miguel G. , Kilinc Musa , Gould James S. , Anderson Wendy R.
Published: September 2024

Background Wildfire propagation is inherently non-steady, although forecasts of their spread focus on a pseudo-steady state assumption. Aims To investigate the variability in rate of fire spread of wildfires in southern Australian grassland landscapes, and the effect of landscape features in inhibiting fire propagation. To evaluate the adequacy of grassfire rate of spread models currently used in Australia. Methods We reconstructed the propagation of six wildfires in grassland fuels and characterised the unsteady nature of rate of spread. We also analysed the effect of barriers to fire spread in slowing or halting wildfire propagation. Key results Headfire rate of spread in wildfires was observed to be non-steady, with peaks in forward rate of spread being on average 2.6-times higher than mean values. The rate of spread had an average coefficient of variation of 88%. Areas of fuel discontinuity, such as roads, did not stop fires under moderate burning conditions, but resulted in slowing the average rate of fire spread. Conclusions Analysis of wildfire observations is key to understand fire behaviour features that are not replicable in experimental or modelling environments. Findings from the analysis can support fire-fighting safety awareness and inform landscape fire propagation modelling.
The Mitotic Checkpoint Complex controls the association of Cdc20 regulatory protein with the ubiquitin ligase APC/C in mitosis
Authors: Sitry-Shevah Danielle , Miniowitz-Shemtov Shirly , Liburkin Dan Tanya , Hershko Avram
Published: September 2024

The ubiquitin ligase Anaphase-Promoting Complex/Cyclosome (APC/C) and its regulatory protein Cdc20 play important roles in the control of different stages of mitosis. APC/C associated with Cdc20 is active and promotes metaphase–anaphase transition by targeting for degradation inhibitors of anaphase initiation. Earlier in mitosis, premature action of APC/C is prevented by the mitotic checkpoint (or spindle assembly checkpoint) system, which ensures that anaphase is not initiated until all chromosomes are properly attached to the mitotic spindle. The active mitotic checkpoint system promotes the assembly of a Mitotic Checkpoint Complex (MCC), which binds to APC/C and inhibits its activity. The interaction of MCC with APC/C is strongly enhanced by Cdc20 bound to APC/C. While the association of Cdc20 with APC/C was known to be essential for both these stages of mitosis, it was not known how Cdc20 remains bound in spite of ongoing processes, phosphorylation and ubiquitylation, that stimulate its release from APC/C. We find that MCC strongly inhibits the release of Cdc20 from APC/C by the action of mitotic protein kinase Cdk1-cyclin B. This is not due to protection from phosphorylation of specific sites in Cdc20 that affect its interaction with APC/C. Rather, MCC stabilizes the binding to APC/C of partially phosphorylated forms of Cdc20. MCC also inhibits the autoubiquitylation of APC/C-bound Cdc20 and its ubiquitylation-promoted release from APC/C. We propose that these actions of MCC to maintain Cdc20 bound to APC/C in mitosis are essential for the control of mitosis during active mitotic checkpoint and in subsequent anaphase initiation.
New notion of nonuniform exponential dichotomy with applications to the theory of pullback and forward attractors
Authors: Langa José A , Obaya Rafael , Oliveira-Sousa Alexandre N
Published: September 2024

In this work we study nonuniform exponential dichotomies and existence of pullback and forward attractors for evolution processes associated to nonautonomous differential equations. We define a new concept of nonuniform exponential dichotomy, for which we provide several examples, study the relation with the standard notion, and establish a robustness under perturbations. We provide a dynamical interpretation of admissibility pairs related with exponential dichotomies to obtain existence of pullback and forward attractors. We apply these abstract results for ordinary and parabolic differential equations.
Recurrence quantification analysis of uterine vectormyometriogram reveals differences between normal-weight and overweight parturient women
Authors: Reyes-Lagos José Javier , Abarca-Castro Eric Alonso , Ledesma-Ramírez Claudia Ivette , Pliego-Carrillo Adriana Cristina , Dorantes-Méndez Guadalupe , Espinosa-Guerrero Araceli
Published: September 2024

Objective. This study aims to use recurrence quantification analysis (RQA) of uterine vectormyometriogram (VMG) created from the slow wave (SW) and high wave (HW) bands of electrohysterogram (EHG) signals and assess the directionality of the EHG activity (horizontal or X, vertical or Y) in normal-weight (NW) and overweight (OW) women during the first stage of labor. Approach. The study involved 41 parturient women (NW = 21 and OW = 20) during the first stage of labor, all of whom were attended at the Gynecology and Obstetrics Hospital of the Maternal and Child Institute of the State of Mexico in Toluca, Mexico. Twenty-minute EHG signals were analyzed in horizontal and vertical directions. Linear and nonlinear indices such as dominant frequency (Dom), Sample Entropy (SampEn), and RQA measures of VMG were computed for SW and HW bands. Main results. Significant differences in SampEn and Dom were observed in the SW band between NW and OW in both X and Y directions, indicating more regular dynamics of electrical uterine activity and a higher Dom in NW parturient women compared to OW women. Additionally, the RQA indices calculated from the VMG of SW were consistent and revealed that NW women exhibit more regular dynamics compared to OW women. Significance. The study demonstrates that RQA of VMG signals and EHG directionality differentiate uterine activity between NW and OW women during the first stage of labor. These findings suggest that the uterine vector may become more periodic, predictable, and stable in NW women compared to OW women. This highlights the importance of tailored clinical strategies for managing labor in OW women to improve maternal and infant outcomes.
Ejecta Masses in Type Ia Supernovae—Implications for the Progenitor and the Explosion Scenario*
Authors: Bora Zsófia , Könyves-Tóth Réka , Vinkó József , Bánhidi Dominik , Bíró Imre Barna , Bostroem K. Azalee , Bódi Attila , Burke Jamison , Csányi István , Cseh Borbála , Farah Joseph , Filippenko Alexei V. , Hegedüs Tibor , Hiramatsu Daichi , Horti-Dávid Ágoston , Howell D. Andrew , Jha Saurabh W. , Kalup Csilla , Krezinger Máté , Kriskovics Levente , McCully Curtis , Newsome Megan , Ordasi András , Gonzalez Estefania Padilla , Pál András , Pellegrino Craig , Seli Bálint , Sódor Ádám , Szabó Zsófia Marianna , Szabó Olivér Norton , Szakáts Róbert , Szalai Tamás , Székely Péter , Terreran Giacomo , Varga Vázsony , Vida Krisztián , Wang Xiaofeng , Wheeler J. Craig
Published: September 2024

The progenitor system(s) as well as the explosion mechanism(s) of thermonuclear (Type Ia) supernovae are long-standing issues in astrophysics. Here we present ejecta masses and other physical parameters for 28 recent Type Ia supernovae inferred from multiband photometric and optical spectroscopic data. Our results confirm that the majority of SNe Ia show observable ejecta masses below the Chandrasekhar-limit (having a mean M
ej ≈ 1.1 ± 0.3 M
⊙), consistent with the predictions of recent sub-M
Ch explosion models. They are compatible with models assuming either single- or double-degenerate progenitor configurations. We also recover a sub-sample of supernovae within 1.2 M
⊙ < M
ej < 1.5 M
⊙ that are consistent with near-Chandrasekhar explosions. Taking into account the uncertainties of the inferred ejecta masses, about half of our SNe are compatible with both explosion models. We compare our results with those in previous studies, and discuss the caveats and concerns regarding the applied methodology.
Numerical Simulation of Blood Clot Behavior at a Carotid Bifurcation
Authors: Venguru Sreenivas , Sunder Yadav Shyam
Published: September 2024

In the current work, we simulate the motion and behaviour of a blood clot at a bifurcation in the Carotid artery. We use the open source flow solver Basilisk for this purpose. The interface between the blood and the clot is captured using the geometric Volume-of-fluid method. A time periodic velocity waveform is enforced at the inlets while Windkessel boundary condition is used for the pressure at the outlets. The aim of the current work is to investigate the artery branch (the bigger or the smaller one) preferred by the clot to move into. The results show that the blood flow and the clot prefer the bifurcation with larger diameter. The results from the current study are relevant to medical community working on the diagnosis and prevention of ischemic stroke.
FEA study on CLC bricks: Deformation and compressive strength investigation
Authors: Naveen Jonnala Sai , Gogoi Debashish , Kumar Manjesh , Kaushik Lav K , Sagar Sinha Gyan , Devi Sangjukta
Published: September 2024

CLC (cellular lightweight concrete) bricks are made of CLC or Foam Concrete. It is a lightweight concrete that is produced by mixing cement and fly ash slurry with preformed foam used in residential construction buildings. This paper explores the innovative design of CLC bricks featuring a rectangular outer solid structure with internal rectangular hollow and circular porous structures. Utilizing FEA-based COMSOL Multiphysics software, a comprehensive analysis is conducted to determine the maximum deformation and compressive strength of these bricks, shedding light on their structural integrity and potential applications. Under a uniformly distributed load, deformation is primarily concentrated at the edges rather than uniformly across the surface, indicating edge susceptibility. The maximum deformation is 1.6 x 10−4 mm for the rectangular hollow block, and the minimum deformation 5.5 x 10−7 mm is obtained for the circular hollow block of 3 mm diameter.
Identification of batch reactor process using Extreme Learning Machine based Hammerstein and Hammerstein-Wiener Models
Authors: Balakrishnan Murugan , Rajendran Vinodha , Prajwal Shettigar J. , Indiran Thirunavukkarasu
Published: September 2024

This paper concentrates on system identification using neural networks, specifically avoiding the need for gradient calculation. In our proposed approach, the parameters of the nonlinear static blocks in both Hammerstein and Hammerstein-Wiener models are represented as Single Hidden Layer Feed forward Networks (SLFNs). The identification of both nonlinear and linear parameters is accomplished through the application of Extreme Learning Machine (ELM). In ELM, the hidden layer weights and biases are generated randomly and remain fixed, whereas the output weights are computed using linear regression. The training process involves a forward pass, in which the hidden layer activations are computed, followed by the computation of the output weights and backward pass is exempted, where iterative optimization based weight updates are done. To show the efficacy of the ELM based block oriented models, intense nonlinear batch reactor process is identified with its input output data. One can take away the best model fit for controller design from this ELM based modelling.
Effect of heating and NaCl solution quenching into the microstructure and mechanical properties of SS 304
Authors: Sharma Ojas , Sharma Nitesh , Dewangan Saurabh
Published: September 2024

The stainless steel (SS) of grade 304 is known for its outstanding corrosion resistance at the room temperature due to carrying 10.5% of Cr content. However, the high temperature treatment can deplete the Cr content in the steel and makes it susceptible to corrosion. The present work attempts an experimental analysis to check the corrosion resistance of the SS304 after heating and quenching in NaCl solution. Three different concentrations such as 12.5%, 25%, and 37.5% NaCl solution were taken under consideration for quenching purpose. The effect of quenching was analysed on the basis of microstructural changes, possible corrosive degradation, strength, hardness, and toughness. The properties of the quenched samples have been compared with the same of ‘as received’ sample.