bluuebunny/crossref_metadata_2025_split huggingface dataset:
Photodissociation of the CH2Br radical: A theoretical study
Authors: Charfeddine F. , Zanchet A. , Yazidi O. , Cuevas C. A. , Saiz-Lopez A. , Bañares L. , García-Vela A. 
Published: February 2024

Bromine atom (Br) reactions lead to ozone depletion in the troposphere and stratosphere. Photodegradation of bromocarbons is one of the main sources of bromine atoms in the atmosphere. Here, we use high-level ab initio methods, including spin–orbit effects, to study the photodissociation of the CH2Br radical. All possible fragmentation pathways, namely CH2Br + hν → CH2 + Br, HCBr + H, and CBr + H2, have been analyzed. Potential-energy curves of the ground and several excited electronic states along the corresponding dissociating bond distance of each pathway have been calculated. Considering the actinic fluxes of solar irradiation in the troposphere and in the stratosphere in the relevant range of frequencies, it is found that the first five excited states of CH2Br can be accessed from the ground state. Analysis of the potential curves shows that the pathways producing CH2 + Br and HCBr + H can proceed through a fast direct dissociation mechanism, while the pathway leading to CBr + H2 involves much slower dissociation mechanisms like internal conversion between electronic states, predissociation, or tunneling through exit barriers. The main implications are that the two faster channels are predicted to be dominant, and the slower pathway is expected to be less relevant. The tropospheric and stratospheric solar actinic fluxes also allow for further dissociation of the HCBr and CBr fragments, generating additional Br atoms, provided that they survive possible collisions with other atmospheric reagents. Finally, we discuss the possible effect of each of the three CH2Br dissociation pathways on the depletion of atmospheric ozone.
Time evolution of natural orbitals in ab initio molecular dynamics
Authors: Rivero Santamaría Alejandro , Piris Mario 
Published: February 2024

This work combines for the first time ab initio molecular dynamics (AIMD) within the Born–Oppenheimer approximation with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The most prominent feature of GNOF-AIMD is its ability to display the real-time evolution of natural orbitals, providing detailed information on the time-dependent electronic structure of complex systems and processes, including reactive collisions. The quartet ground-state reaction N(4S) + H2(1Σ) → NH(3Σ) + H(2S) is taken as a validation test. Collision energy influences on integral cross sections for different initial rovibrational states of H2 and rotational-state distributions of the NH product are discussed, showing a good agreement with previous high-quality theoretical results.
Computing the frequency-dependent NMR relaxation of 1H nuclei in liquid water
Authors: Paschek Dietmar , Busch Johanna , Mock Eduard , Ludwig Ralf , Strate Anne 
Published: February 2024

We present a computational framework for reliably determining the frequency-dependent intermolecular and intramolecular nuclear magnetic resonance (NMR) dipole–dipole relaxation rates of spin 1/2 nuclei from Molecular Dynamics (MD) simulations. This approach avoids the alterations caused by the well-known finite-size effects of translational diffusion. Moreover, a procedure is derived to control and correct for effects caused by fixed distance-sampling cutoffs and periodic boundary conditions. By construction, this approach is capable of accurately predicting the correct low-frequency scaling behavior of the intermolecular NMR dipole–dipole relaxation rate and thus allows for the reliable calculation of the frequency-dependent relaxation rate over many orders of magnitude. Our approach is based on the utilization of the theory of Hwang and Freed for the intermolecular dipole–dipole correlation function and its corresponding spectral density [L.-P. Hwang and J. H. Freed, J. Chem. Phys. 63, 4017–4025 (1975)] and its combination with data from MD simulations. The deviations from the Hwang and Freed theory caused by periodic boundary conditions and sampling distance cutoffs are quantified by means of random walker Monte Carlo simulations. An expression based on the Hwang and Freed theory is also suggested for correcting those effects. As a proof of principle, our approach is demonstrated by computing the frequency-dependent intermolecular and intramolecular dipolar NMR relaxation rates of 1H nuclei in liquid water at 273 and 298 K based on the simulations of the TIP4P/2005 model. Our calculations are suggesting that the intermolecular contribution to the 1H NMR relaxation rate of the TIP4P/2005 model in the extreme narrowing limit has previously been substantially underestimated.
Structural and semantic features of adjectives across languages and registers
Authors: Ebeling Signe Oksefjell 
Published: February 2024

Abstract
This study focuses on the seemingly simple grammatical category of adjectives. However, the framework adopted for analysing adjectives from both a cross-linguistic and a cross-register perspective highlights features of grammatical complexity within phrases as well as contrastive complexity within and across languages and registers. Using English-Norwegian comparable data from the fictional sub-registers of narrative and dialogue, the analysis uncovers both similarities and differences in the structural and semantic features of adjectives. Most notable is perhaps the impact of register at all levels of analysis, including adjectival function (attributive vs. predicative), the degree of phrase complexity and semantic class. The contrastive analysis proper, i.e. comparing adjective use across languages, reveals that English and Norwegian have more in common within each sub-register than across them. For example, the lexico-grammatical behaviour of adjectives in English narrative has more in common with Norwegian narrative than it has with English dialogue. To the extent that there are clear general differences between English and Norwegian, these are mainly found in the proportions and preferences of a few specific features.
Electrical properties of strained off-stoichiometric Cu–Cr–O delafossite thin films
Authors: Moreira Marco , Crêpellière Jonathan , Polesel-Maris Jérôme , Leturcq Renaud , Guillot Jérôme , Fleming Yves , Lunca-Popa Petru 
Published: February 2024

Abstract
Off-stoichiometric Cu–Cr–O delafossite thin films with different thicknesses were grown by metal organic chemical vapor deposition on substrates with different coefficients of thermal expansion. Seebeck thermoelectric coefficient and resistivity measurements were performed on the range of 300–850 K. A qualitative change in the temperature-dependence of the resistivity is observed at the temperature corresponding to the deposition process, where the transition from tensile to compressive strain takes place. Arrhenius plots reveal different slopes in these two thermal ranges. The fact that the shift is more pronounced for the thinner films might indicate the induced strain plays a role in changing electrical behaviour. Furthermore, changes below 0.1% in electrical mobility were measured when the strain is induced by mechanical bending.
Unusual multiple magnetic transitions and anomalous Hall effect observed in antiferromagnetic Weyl semimetal, Mn2.94Ge (Ge-rich)
Authors: Ghosh Susanta , Low Achintya , Changdar Susmita , Purwar Shubham , Thirupathaiah Setti 
Published: February 2024

Abstract
We report on the magnetic and Hall effect measurements of the magnetic Weyl semimetal, Mn2.94Ge (Ge-rich) single crystal. From the magnetic properties study, we identify unusual multiple magnetic transitions below the N

e
ˊ

el temperature of 353 K, such as the spin-reorientation (T
SR) and ferromagnetic-like transitions. Consistent with the magnetic properties, the Hall effect study shows unusual behavior around the spin-reorientation transition. Specifically, the anomalous Hall conductivity increases with increasing temperature, reaching a maximum at T
SR, which then gradually decreases with increasing temperature. This observation is quite in contrast to the Mn

3
+
δ

Ge (Mn-rich) system, though both compositions share the same hexagonal crystal symmetry. This study unravels the sensitivity of magnetic and topological properties on the Mn concentration.
Dynamic modeling and force-vibration mapping mechanism construction of rolling bearings considering cage flexibility and local faults
Authors: Zhang Xinyin , Shi Juanjuan , Luo Yang , Yu Yihao , Shen Changqing , Zhu Zhongkui 
Published: February 2024

Abstract
Rolling bearings are one of important components of rotating machinery transmissions and thus its health condition is important for the safety of machinery. Thus, rolling bearing vibration analysis is critical for bearing health condition monitoring. Current bearing vibration analysis ignores multiple compound influencing factors for dynamic modeling. Hence, a more accurate bearing dynamic model, considering multiple factors including cage flexibility, time-varying displacement excitations caused by local defects and elastohydrodynamic (EHD) lubrication, is proposed to accurately reflect force states among bearing elements and vibration responses of bearings. Furthermore, the force states and vibration responses of bearings with localized defects in the proposed model are analyzed in details: (1) the main excitation source of the dynamic model under faulty conditions is identified as the contact force between the rolling element and the raceway by analyzing the vibration signals and main physical variables (the contact forces and the friction forces) in numerical values and change trends; (2) the mapping mechanism between the main excitation source and the vibration response is constructed. The force states among bearing elements are detailedly analyzed in the proposed model and the relationship between the forces and bearing vibration responses is revealed, facilitating the bearing health condition monitoring and vibration control of machinery.
Dynamic probability modeling-based inspection intervals optimization for civil aircraft composite structures using Bayesian updating
Authors: Li Xin , Zuo Hongfu , Yang Bin 
Published: February 2024

Abstract
The evaluation of damage tolerance in composite materials is essential for ensuring the safety of aircraft structures. One of the most challenging aspects of applying probability modeling-based methods to evaluate damage tolerance is determining the actual damage size distributions for in-service aircraft structures. Although existing nondeterministic approaches have been used to optimize inspection intervals of composite structures, few studies have investigated the effects of updates on the actual damage size distribution and its impact on both the probability of structural failure and inspection intervals. This paper proposes a dynamic optimization method for inspection intervals of composite structures based on Bayesian updating. The damage size distribution of the composite structure is characterized by a general stochastic distribution. A Bayesian updating methodology is presented to iteratively update the actual damage size distribution whenever new data becomes available. Based on the constructed probability model, the inspection intervals of composite structures are determined under the objectives of optimal safety and economy for civil aircraft using a Monte Carlo approach. Compared to prior distribution models, the proposed method achieves higher safety for structures during a single inspection, reduces the failure probability of structures throughout their entire service life, and incurs lower maintenance costs. It also enables maintenance personnel to flexibly adjust inspection intervals while facilitating quantitative evaluation of both failure probabilities and maintenance costs associated with these intervals. These findings suggest that the proposed method holds great potential in enabling maintenance personnel to make informed decisions regarding inspection intervals for improved safety and economic performance.
Spectroscopic studies of TeO2-based glasses doped with Sm3+ and its use as an optical temperature sensor
Authors: Gunha Jaqueline Valeski , Sales Tasso O , Muniz Robson Ferrari , Silva Wagner F , Somer Aloisi , Jacinto Carlos , Dias Daniele Toniolo , El-Mallawany R , Astrath Nelson Guilherme Castelli , Novatski Andressa 
Published: February 2024

Abstract
This study reports the synthesis and characterization of glasses in the (100-x)65TeO2-15Li2O-20ZnO + xSm2O3 system doped with Sm2O3, denoted as Sm3+: TLZ glasses, with varying doping concentrations from 0.1, 0.15, 0.2, 0.35, 0.5, and 1 mol%. The structural and optical properties, as well as the temperature dependence of luminescence, were investigated. Excitation at 405nm resulted in strong orange-red luminescence at 566, 600, and 646 nm. The local environment surrounding Sm3+ ions was explored using the intensity ratio of electric and magnetic dipole transitions. The non-radiative energy transfer between neighboring Sm3+ ions was evaluated using the Inokuti-Hirayama model, allowing for the determination of the critical transfer distance. The temperature dependence of luminescence, displayed by Commission Internationale de L’Eclairage (CIE) chromaticity coordinates, exhibited a monotonic change from (0.611, 0.387) at 295 K to (0.605, 0.393) at 479 K. The Sm3+:TLZ glasses doped with 0.15 mol% showed the highest relative thermal sensitivity of 0.10%K-1 at 479 K, suggesting their potential as luminescent thermometers.
Systematic study of two proton radioactivity within the effective liquid drop model
Authors: Saeed Abdulla N P , Preethi Rajan M K , Biju R K 
Published: February 2024

Abstract
In this study, we investigated two-proton radioactivity using the effective liquid drop model with varying mass asymmetry shapes and effective inertia coefficients (VMAS-EFF). Gaudin’s expression term for Coulomb potential energy is replaced in the current study’s calculation of potential energy. The VMAS-EFF combination predicts the half-life with the lowest standard deviation (

σ

=1.03) compared to other models and previous constant mass asymmetry with Werner-inertial Wheeler’s coefficient combinations. The lowest standard deviation value indicates that the VMAS-EFF combination is suitable for reproducing the experimental data. We extended the half-life predictions to another 54 nuclei and compared them with six theoretical model predictions and two empirical formula predictions. The present work also investigated the decay possibilities using quantum tunnelling by computing the driving potential (V-Q) for various states of angular momentum l = 0, 2, 3, and 4. Found that 6Be, 6B, 8C, 12O,15,16Ne, 19Mg, 22Si, 26S, 30Ar 38,39Ti, 40V, 42Cr, 45Fe, 48,49Ni, 54Zn, 58,59,60Ge and 64Se nuclei have a high chance of emission for two protons, while 7B, 10N, 14F, 17Na, 24P, 28Cl,32K, 34Ca, 36,37Sc, 44Mn, 47Co, 52Cu, 56,57,58Ga, 61,62As nuclei have a lower chance for two proton than one proton decay. The computation of separation energy findings agree well with the driving potential findings.
Water activation products generation and transport in DEMO divertor
Authors: Chiovaro P. , Quartararo A. , Avona P. , Bongiovì G. , Di Maio P.A. , Giambrone S. , Moscato I. , Vallone E. 
Published: February 2024

Abstract
In water-cooled nuclear reactors, the issue of neutron-activated products transport along the primary heat transfer system (PHTS) is very demanding, as it is a coupled neutronic/fluid-dynamic problem requiring a challenging balance between accuracy and reasonable computational time. This work addresses the transport of water activation products in large hydraulic circuits. Regarding the nuclear calculations, the assessment of the production rates of the radioisotope concentrations has been performed by Monte Carlo analyses adopting the MCNP5.1.6 code, while for the transportation calculations, an innovative method has been expressly developed. It foresees a one-dimensional nodalization, in a MATLAB-Simulink environment, of the hydraulic circuit considered with a computational fluid-dynamic (CFD) characterization (by ANSYS CFX code) of the nodes under neutron flux, that is the components where radioisotopes are formed, and the highest gradients of concentration are present. The method was compared with one-dimensional models not supported by fluid-dynamic analysis. The results of this comparison showed that in cases involving fairly complicated geometries and radioisotopes with a small half-life, CFD analyses are necessary to achieve adequate accuracy. The procedure was applied to very large and rather complex hydraulic circuits like the divertor PHTSs of DEMO fusion reactor to obtain the concentrations of the activation products of the water constituents (16N, 17N, 19O, 14C, 41Ar) along such systems.
X-Arapuca long term test
Authors: Andreossi V. , Balmforth Z. , Bergamini Machado A.A. , Botogoske G. , Canci N. , Di Capua F. , Fiorillo G. , Grauso G. , Matteucci G. , Ravinthiran S. , Segreto E. , Suvorov Y. 
Published: February 2024

Abstract
The photon detection system of the DUNE experiment is based on the X-ARAPUCA light
trap. The basic elements of the X-ARAPUCA are the dichroic filters coated with wavelength shifter
(para-Therphenyl), a waveshifting plate and an array of SiPMs which detects the trapped photons. A
small scale prototype of the X-ARAPUCA has been installed in liquid argon in a dedicated facility
at INFN-Napoli and exposed to alpha particles from a source. In order to test the stability of
the overall device response the X-ARAPUCA was kept for 10 days in continuously purified liquid
argon. The performed tests allowed for a preliminary estimation of the X-ARAPUCA absolute photon
detection efficiency.
Drug release control and anti-inflammatory effect of biodegradable polymer surface modified by gas phase chemical functional reaction
Authors: Bae Inho , Kim Byung-Hoon 
Published: February 2024

Abstract
The plasma technique has been widely used to modify the surfaces of materials. The purpose of this study was to evaluate the probability of controlling the prednisolone delivery velocity on a polylactic acid (PLA) surface modified by plasma surface treatment. Surface modification of PLA was performed at a low-pressure radio frequency under conditions of 100 W power, 50 mTorr chamber pressure, 100–200 sccm of flow rate, and Ar, O2, and CH4 gases. The plasma surface-modified PLA was characterized using scanning emission microscope, x-ray photoelectron spectroscopy (XPS), and contact angle measurements. In vitro evaluations were performed to determine cellular response, drug release behavior, and anti-inflammatory effects. The PLA surface morphology was changed to a porous structure (with a depth of approximately 100 μm) and the surface roughness was also significantly increased. The XPS results demonstrated higher oxygenized carbon contents than those in the non-treated PLA group. The prednisolone holding capacity increased and the release was relatively prolonged in the surface-modified PLA group compared to that in the non-treated PLA group. In addition, cell migration and proliferation significantly increased after PLA treatment alone. The activity of cytokines such as cyclooxygenase-2 (COX-2), tumor necrosis factor-a (TNF-α), interleukin (IL-1β), and IL-6 were considerably reduced in the plasma-treated and prednisolone holding group. Taken together, surface-modified PLA by plasma can provide an alternative approach to conventional physicochemical approaches for sustained anti-inflammatory drug release.
Electrospun zein nanofibers loaded with curcumin as a wound dressing: enhancing properties with PSS and PDADMAC layers
Authors: Salehi Nasrin , Ghaee Azadeh , Moris Hanieh , Derhambakhsh Sara , Sharifloo Mehdi Mansour , Safshekan Farzaneh 
Published: February 2024

Abstract
Development of wound dressings with enhanced therapeutic properties is of great interest in the modern healthcare. In this study, a zein-based nanofibrous wound dressing containing curcumin as a therapeutic agent was fabricated through electrospinning technique. In order to achieve desirable properties, such as antibacterial characteristics, reduced contact angle, and enhanced mechanical properties, the layer-by-layer technique was used for coating the surfaces of drug-loaded nanofibers by sequentially incorporating poly (sodium 4-styrene sulfonate) as a polyanion and poly (diallyldimethylammonium chloride) (PDADMAC) as a polycation. Various analyses, including scanning electron microscopy, Fourier transform infrared spectroscopy, drug release assessment., and mechanical tests were employed to assess the characteristics of the prepared wound dressings. Based on the results, coating with polyelectrolytes enhanced the Young’s modulus and tensile strength of the electrospun mat from 1.34 MPa and 4.21 MPa to 1.88 MPa and 8.83 MPa, respectively. The coating also improved the controlled release of curcumin and antioxidant activity, while the outer layer, PDADMAC, exhibited antibacterial properties. The cell viability tests proved the appropriate biocompatibility of the prepared wound dressings. Moreover, our findings show that incorporation of the coating layers enhances cell migration and provides a favorable surface for cell attachment. According to the findings of this study, the fabricated nanofibrous wound dressing can be considered a promising and effective therapeutic intervention for wound management, facilitating the healing process.
Stimuli-triggered multilayer films in response to temperature and ionic strength changes for controlled favipiravir drug release
Authors: Xu Li , He Lang , Li Yinzhao , Cai Tingwei , Zhang Jianhua , Chu Zihan , Shen Xiaochen , Cai Raymond , Shi Haifeng , Zhu Chunyin 
Published: February 2024

Abstract
The block copolymer micelles and natural biopolymers were utilized to form layer-by-layer (LbL) films via electrostatic interaction, which were able to effectively load and controllably release favipiravir, a potential drug for the treatment of coronavirus epidemic. The LbL films demonstrated reversible swelling/shrinking behavior along with the manipulation of temperature, which could also maintain the integrity in the structure and the morphology. Due to dehydration of environmentally responsive building blocks, the drug release rate from the films was decelerated by elevating environmental temperature and ionic strength. In addition, the pulsed release of favipiravir was observed from the multilayer films under the trigger of temperature, which ensured the precise control in the content of the therapeutic reagents at a desired time point. The nanoparticle-based LbL films could be used for on-demand in vitro release of chemotherapeutic reagents.