bluuebunny/crossref_metadata_2025_split huggingface dataset:
Deciphering the non-covalent interactions in the furan⋯hexane complex using rotational spectroscopy and theoretical analyses
Authors: Ma Jiarui , Insausti Aran , Hazrah Arsh S. , Xu Yunjie 
Published: October 2023

The rotational spectrum of a binary complex formed between furan and n-hexane was investigated using a chirped pulse Fourier transform microwave spectrometer in the range of 2–6 GHz. While furan has only one conformer, n-hexane exists in multiple conformations. The conformational landscape of the binary complex was systematically explored by using a semiempirical conformational search tool, namely CREST. The CREST conformational candidates were subjected to further geometry optimization and harmonic frequency calculations at the B3LYP-D3BJ/def2-TZVP level of theory, resulting in 34 minima within an energy window of 5 kJ mol−1. The three most stable furan⋯hexane minima all contain the most stable n-hexane conformer subunit and are separated by relatively low conformational conversion barriers. Additional calculations were carried out to support the conclusive identification of the global minimum structure responsible for the set of assigned rotational transitions. These include calculations at the B3LYP-D3BJ level with the aug-cc-pVTZ and 6-311++G(d,p) basis sets and the MP2/def2-TZVP level, as well as the single point energy calculations at the CCSD(T)-F12/cc-pVDZ level. Further non-covalent interaction and principal interacting orbital analyses show that the synergy of the πfuran → σ*hexane and σhexane → π*furan interactions plays an important role in stabilizing the observed furan–hexane conformer.
Treatment of maternal syphilis for preventing congenital syphilis: an observational study of adherence to treatment recommendation in Suzhou, China, 2019–2021
Authors: Mo Xing-Fan , Feng Ming-Zhi , Jiang Ting-Ting , Xu Ya-Ting , Wu Min-Juan , Li Jing-Jing , Wu Min-Zhi , Yin Yue-Ping , Chen Xiang-Sheng 
Published: October 2023

Background China is one of the countries that set the goal to eliminate mother-to-child transmission (EMTCT) of syphilis by a target date. Active screening for syphilis among pregnant women, followed by effective treatment of maternal syphilis, is critical for achieving the goal. The China health authority issued national implementation protocols to guide EMTCT practice in health facilities. Methods Within a cohort of infants born to mothers infected with syphilis, we obtained the data of regimens used for treatment of maternal syphilis from the National Information System of Prevention of Mother-to-Child Transmission of HIV, Syphilis and Hepatitis B, and analysed the physician’s treatment behaviour and its associated factors in a public hospital in Suzhou of China. Results A total of 450 pregnant women who were positive for treponemal or non-treponemal antibody, or had previous infection with syphilis were included into the study for analysis. Of them, 260 (57.8%) were positive for both treponemal and non-treponemal antibodies (syphilis seropositivity), and 353 (78.4%) were treated for syphilis according to the protocol in which 123 (34.8%) were treated with two courses. Non-adherence to treatment recommended by the protocol for maternal syphilis was significantly associated with antenatal visits in the third trimester (AOR 6.65, 95% CI 2.20–20.07, P = 0.001), being positive only for a treponemal test (AOR 5.34, 95% CI 3.07–9.29, P < 0.001) or having a syphilis infection before the pregnancy (AOR 2.05, 95% CI 1.14–3.69, P = 0.017), whereas the uptake of treatment for two treatment courses was associated with attending antenatal care in 2020 or before (AOR 3.49, 95% CI 1.89–6.42, P < 0.001), being positive for treponemal and non-treponemal tests (AOR 5.28, 95% CI 2.78–10.06, P < 0.001) or having non-treponemal antibody titre of ≥1:8 (AOR 3.71, 95% CI 1.77–7.78, P = 0.001). Conclusions Implementation of the current recommendation to offer a universal treatment for syphilis among all pregnant women who are shown to be positive for a treponemal test alone is challenging in some clinical settings in China.
Translating emotions
Authors: Oster Ulrike 
Published: October 2023

Abstract
This paper is a corpus-based study of how translation affects the portrayal of emotion concepts. It aims to
establish whether there are differences between translated texts and original texts in a given language as to how emotions are
expressed and whether emotion conceptualization in the translated texts is closer to that of the source or the target language. To
do so, the study focuses on one emotion in a specific language combination: the conceptual domain of anger in German and
Spanish. In a first step, analysis of two large reference corpora provides a contrastive description of the concept anger
as represented by prototypical emotion lexemes in both languages (Wut, Zorn and Ärger in German
and ira, rabia, enojo in Spanish). Then, the parallel corpus COVALT is used to study three aspects of
the expression of anger in Spanish translated texts: conceptual metaphor, physical effects and consequences of the
emotion. Analysis of the use of conceptual metaphor shows that both source and target language preferences are present in the
target texts. A more marked deviation from target language conventions can be observed in the translation of expressions referring
to the physical effects or consequences of anger.
Simulated bending test analysis of 23% efficient lead-free flexible perovskite solar cell with different bending states
Authors: Kashyap Savita , Pandey Rahul , Madan Jaya 
Published: October 2023

Abstract
Perovskite solar cells (PSCs) have emerged as a promising technology for developing highly efficient and low-cost photovoltaic (PV) devices. However, toxicity is the primary limiting factor that is restraining the use of traditional PSCs. Therefore, lead-free PSCs have been considered the best alternative due to lead toxicity and environmental impact. The secondary obstacle hindering the potential of PSCs for wearable applications is their limited flexibility. Therefore, lead-free flexible PSC (F-PSC) device is designed and simulated through the Silvaco-TCAD tool in this work. Despite the significant advancements made in F-PSCs, insufficient research is conducted to examine their performance under different bending states to study the reliability of the device’s flexibility. Here, three different bending states have been reported to investigate the proposed device performance, viz. convex, concave, and sinusoidal. The impact of bending radius (BR) in convex and concave from 5 to 20 mm and bending amplitude (BA) in the sinusoidal state from 0.5 to 2 mm is studied and analyzed to optimize the device performance. The performance of the proposed lead-free F-PSC is explored in terms of the current density (JV) curve, PV parameters, and external quantum efficiency (EQE). Optimized PV parameters of the proposed F-PSC are: short-circuit current density (JSC) of 33.45 mA cm−2, open-circuit voltage (VOC) of 0.925 V, fill factor (FF) of 77.15% and PCE of 23.87%. The findings of the reported study would significantly provide a path for the development of F-PSC.
Existence of Ricci soliton vector fields on Vaidya spacetime
Authors: Khatri Mohan , Chhakchhuak Zosangzuala , Lalduhawma LP 
Published: October 2023

Abstract
In this paper, we investigate the behaviour of the Vaidya spacetime admitting a Ricci soliton vector field, where we have found the expressions for the four components of the vector field, and we have shown, under this condition, that the spacetime reduces to the Schwarzschild spacetime. Moreover, we have found the desired expression for the potential function h to satisfy in order for a gradient Ricci soliton vector field to exist on the Vaidya spacetime.
Symmetry and complexity: A Lie symmetry approach to bifurcation, chaos, stability and travelling wave solutions of the (3+1)-dimensional Kadomtsev-Petviashvili equation
Authors: Hamza Rafiq Muhammad , Jhangeer Adil , Raza Nauman 
Published: October 2023

Abstract
This work delves into the investigation of the nonlinear dynamics pertaining to the (3+1)-dimensional Kadomtsev-Petviashvili equation, which describes the propagation of long-wave with dissipation and dispersion in nonlinear media. The research entails an exploration of symmetry reductions using Lie group analysis, an analysis of the dynamical system’s characteristics through bifurcation phase portraits, and a study of the perturbed dynamical system’s dynamic behavior through chaos theory. Chaotic behavior is identified using various tools for detecting chaos, including the Lyapunov exponent, 3D phase portrait, Poincare map, time series analysis, and an exploration of the presence of multistability in the autonomous system under different initial conditions. Additionally, the research applies the unified Riccati equation expansion method to solve the considered equation analytically and constructs the general solutions of solitary wave solutions such as trigonometric function solutions, periodic and singular soliton solutions. These solutions come with their associated constraint conditions and are demonstrated through visual representations in the form of 2D, 3D, and density plots with carefully selected parameters. Furthermore, the stability analysis of the considered equation is also discussed and shown graphically. The results of this work are relevant and have applications in describing the propagation of long-wave with dissipation and dispersion in nonlinear media.
Hybrid dielectric slot-plasmonic ring resonator for Purcell enhancement
Authors: Mirzaei-Ghormish S , Smalley D E , Shahabadi M , Mohammad-Taheri M , Camacho Ryan M 
Published: October 2023

Abstract
We present a computational study of Purcell factor enhancement for a novel hybrid-plasmonic ring resonator using a novel implementation of the body-of-revolution (BOR) finite-difference time-domain (FDTD) method. In this hybrid structure, a dielectric slot ring is surrounded by a metallic ring such that a hybrid plasmonic mode is generated within two thin low-index gaps. The surrounding metallic ring decreases the binding loss for small ring radii, leading to high-quality factors and mode-field confinement. The hybrid resonator shows high quality-factor values above 103 and small mode volumes down to

10

−
3

λ

n

3

simultaneously, thus providing large Purcell factors (F

p
> 104). The distributed strong confinement within two gaps renders the proposed resonator useful for multi-emitter applications.
Prediction of two-dimensional materials: TeXO6 (X = transition metals):structure and electronic properties
Authors: Wu Yi , Zhou Li-Ping , Wang Xue-Feng , You Wen-Long 
Published: October 2023

Abstract
Due to the extensive application of two-dimensional (2D) semiconductor materials in spintronics and tunable nano-mechanical devices, many researchers have invested in the research of 2D semiconductor materials, and they have obtained many excellent research results. Utilizing the first-principles calculations and Green’s function, we forecast the monolayer TeXO6 (X = Cr, Fe, Zn) as new 2D materials with various advantageous functional features. The calculation results for TeCrO6, TeFeO6, and TeZnO6 show good stability and promise prospective application potential if the materials are experimental synthesis. With applied strain, TeCrO6 possesses an indirect band gap of 1.096 eV, which is predicted to be strongly manipulabe in this work. We use the density functional theory to investigate the structure and electrical characteristics of the monolayer (X = transition metals). Detailed simulations of their energetics, atomic structures, and electronic structures under the impact of a biaxial strain have been performed. It is discovered that whereas TeCrO6 does not, TeXO6 (with X = Sc, Ti, V, Mn, Fe, Co, Ni, Cu, and Zn) exhibit spin splitting at the ground state. With the application of compressive strain, the electronic band gap narrows. These materials’ band topologies have been discovered to be more susceptible to biaxial stresses. If a strain of 8% is applied, TeFeO6 may change from semimetal to semiconductor. Under baxial strain, TeCrO6 exhibits interesting Van Hove singularities and Mexican-hat-like bands. Due to all these desirable characteristics, 2D TeXO6 is a prospective option for use in a number of technologies, particularly for spintronic and electrical devices.
Robustness of transport properties to bending angles from edge-state contributions in flexible MoS2 nanoribbon
Authors: Xu Han , Tao Bairui , Zhang Bo , Liu Xiaojie , Wang Yin , Yin Haitao 
Published: October 2023

Abstract
Monolayer molybdenum disulfide (MoS2) is considered a promising candidate for high-performance flexible nanoelectronics in the future. The robustness of conductivity against bending is critical for the stability of flexible electronic devices. We proposed an all-MoS2 nanoribbon-based junction consisting of a 2H semiconducting phase MoS2 nanoribbon sandwiched between two 1 T metallic phase MoS2 electrodes. The junction exhibits better conducting behavior due to the contribution of the nanoribbon’s edge states and is insensitive to the bending angle of the semiconducting region when the bending angle is close up to 30°. These results suggest that this system is very promising for flexible nanoelectronics.
A systemic study on Thallium based 3D halide perovskite with enhanced figure of merit
Authors: Dhakshayani Y , Kalpana G 
Published: October 2023

Abstract
First principles calculations are carried out to explore structural, elastic, electronic, charge density and thermoelectric properties of TlZnX3 (X = F, Cl, Br and I) 3D halide cubic perovskites within the Generalized Gradient Approximation (GGA) through Quantum Espresso code. The elastic coefficients (C11, C12 and C44) and elastic modulii such as Young’s modulus, bulk modulus, shear modulus reveals that stiffness is higher in TlZnF3. Additionally using Pugh’s ratio and Cauchy’s pressure TlZnF3 is classified as ductile whereas TlZnX3 (X = Cl, Br and I) are classified as brittle materials. Phonon dispersion curve proves the dynamic stability of TlZnF3. The band structures of TlZnX3 (X = F, Cl and Br) and TlZnI3 shows semiconducting and metallic nature respectively. Due to replacement of halide ion the indirect band gap of TlZnX3 (X = F, Cl and Br) decreases from 3.82 eV, 1.39 eV and 0.37 eV as the size of the anion increases. Using the Boltztrap code, thermoelectric parameters are analysed at temperatures of 400 K, 600 K and 800 K and chemical potential provides insight about optimal dopant. Large Seebeck Coefficient combined with ultra low thermal conductivity results in a high figure of merit for TlZnF3 that satisfies industry standards (ZT ≈ 1). Together, these outcomes highlights that these Thallium based halide perovskite are reliable materials for high temperature thermoelectric devices.
Toward improved PVDF-BaTiO3composite dielectrics: mechanical activation of the filler versus filler content
Authors: Djoković Vladimir , Dudić Duško , Dojčilović Radovan , Marinković Filip S , Pavlović Vera P , Pavlović Vladimir B , Vlahovic Branislav 
Published: October 2023

AbstractBarium titanate (BT) perovskite particles were surface modified by means of mechanical treatment and used as inorganic component in polyvinylidene fluoride (PVDF) based composites. The changes in electrical properties of the composite films with increasing in filler content were followed by dielectric spectroscopy, breakdown strength andD-Emeasurements. A comparison of the properties of the composites prepared with untreated and mechanically activated particles revealed that there is a significant difference in their performances at low filler concentrations (<20 wt%). Introduction of the surface modified ceramic particles into PVDF matrix led to an increase of the dielectric constant without affecting significantly the electrical breakdown strength. In contrast, when as received BT particles were used a filler, both dielectric constants and breakdown strengths of the composite films were lower than the corresponding values observed for the pure PVDF. At higher concentrations, however, the influence of pre-treatment of the filler on the effective electrical properties becomes less significant. The obtained results were discussed in terms of the pronounced crystallization of polarβandγcrystal phases of PVDF in the presence of surface modified BT fillers, which is confirmed by Raman spectroscopy.
Measurement of thermal properties of the LHCb VELO detector using track-based software alignment
Authors: Akiba K. , Alexander M. , Barter W. , Bogdanova G. , Borghi S. , Bowcock T.J.V. , Buchanan E. , Burr C. , Chen S. , Collins P. , Dall'Occo E. , De Capua S. , Dean C.T. , Dettori F. , Dreimanis K. , Dujany G. , Dumps R. , Eklund L. , Evans T. , Ferro-Luzzi M. , Gersabeck M. , Gershon T. , Grillo L. , Hadavizadeh T. , Hennessy K. , Hulsbergen W. , Hutchcroft D. , Jans E. , John M. , Kopciewicz P. , Koppenburg P. , Latham T. , Leflat A. , Majewski M.W. , Mitreska B. , Oblakowska-Mucha A. , Parkes C. , Poluektov A. , Qian W. , Redford S. , Rinnert K. , Rodrigues E. , Sarpis G. , Schiller M. , Szumlak T. , Tobin M. , van Beuzekom M. , Volkov V. , Williams M.R.J. ,   The LHCb VELO Group
Published: October 2023

Abstract
The thermal properties of the LHCb Vertex Locator (VELO) are studied using the real-time detector alignment procedure. The variation of the position and orientation of the detector elements as a function of the operating temperature of the VELO is presented. This study uses a dataset collected by the LHCb experiment during a VELO temperature scan performed at the end of LHC Run 2 (October 2018). Significant shrinkage of the VELO modules is observed at the operating temperature of -30°C compared to the laboratory measurements on a single module taken at a range of temperatures from +45°C to -25°C. The thermal shrinkage expected from the extrapolation of laboratory measurements to lower temperatures, and the results of this alignment study are in good agreement.
Hydrogen as a panacea for decarbonising everything? Exploring contested hydrogen pathways in Germany
Authors: Kern Florian , Schmelzle Frieder , Hummel Mervin 
Published: October 2023

Abstract
Technological change is often seen as part of the solution to problems of global sustainability. A wide-ranging literature on how path dependent—often fossil fuel-based—socio-technical configurations can be overcome by more sustainable configurations has emerged over the last two decades. One potential transition pathway to transform electricity, heat and mobility systems as well as industrial production is the use of hydrogen. In recent years, hydrogen has received increasing attention as part of decarbonisation strategies in many countries as well as by international organisations such as the International Energy Agency or the International Renewable Energy Agency. Also in Germany it has become a central component of climate change policy and is seen by some actors almost as a kind of panacea, where the use of hydrogen is expected to decarbonise a wide range of sectors. Policy makers have the ambition for Germany to become a leader in hydrogen development and therefore help to contribute to what Grubler called ‘grand patterns of technological change’. The aim of this paper is to analyse whether relevant actors share expectations for transition pathways based on hydrogen, which would foster wide diffusion. Our empirical analysis shows that there are multiple contested pathways, both in terms of how hydrogen is produced as well as in which applications or sectors it is to be used. This causes uncertainty and slows down hydrogen developments in Germany. We contribute to an emerging literature on the politics of contested transition pathways and also critically engage with Grubler’s ‘grand patterns’ argument. Results support the idea that the concept of socio-technical pathways allows to expose tensions between competing values and interests. The German government is under considerable pressure regarding competing visions on hydrogen transition pathways. A targeted political prioritisation of hydrogen applications could mitigate tensions and support a shared vision.
Enhancing pseudocapacitive intercalation in Ti3C2T
x
MXene with molecular crowding electrolytes
Authors: Chen Chaofan , de Kogel Albert , Weijers Mark , Bannenberg Lars J , Wang Xuehang 
Published: October 2023

Abstract
The growing demand for safe, cost-efficient, high-energy and high-power electrochemical energy storage devices has stimulated the development of aqueous-based supercapacitors with high capacitance, high rate capability, and high voltage. 2D titanium carbide MXene-based electrodes have shown excellent rate capability in various dilute aqueous electrolytes, yet their potential window is usually narrower than 1.2 V. In this study, we show that the potential window of Ti3C2T
x
MXene can be efficiently widened to 1.5 V in a cost-effective and environmentally benign polyethylene glycol (PEG) containing molecular crowding electrolyte. Additionally, a pair of redox peaks at −0.25 V/−0.05 V vs. Ag (cathodic/anodic) emerged in cyclic voltammetry after the addition of PEG, yielding an additional 25% capacitance. Interestingly, we observed the co-insertion of the molecular crowding agent PEG-400 during the Li+ intercalation process based on in-situ x-ray diffraction analysis. As a result, Ti3C2T
x
electrodes presented an interlayer space change of 4.7 Å during a complete charge/discharge cycle, which is the largest reversible interlayer space change reported so far for MXene-based electrodes. This work demonstrates the potential of adding molecular crowding agents to improve the performance of MXene electrodes in aqueous electrolytes and to enlarge the change of the interlayer spacing.
Temperature rises and constitutive equation of homogenized 6063 aluminum alloy for extrusion
Authors: Li Shikang , Guo Yu , Liu Haijun , Yu Changbai , Yu Lingke 
Published: October 2023

Abstract
The effect of temperature rises on the flow stress and constitutive equation of homogenized 6063 aluminum alloy was studied by theoretical analysis, numerical simulation, and experiments. The results showed that the temperature rises increased with the decreases of deformation temperatures and the increases of strain rates, which caused the flow softening. The modification of the flow stresses of 6063 aluminum alloy was carried out. A strain compensation constitutive equation based on the Arrhenius equation and Zener-Hollomon parameter was introduced to predict the flow behavior of 6063 aluminum alloy. The calculated flow stresses were consistent with the experimental results, and its average absolute relative error was only 3.25%. Finally, the established constitutive equation was substituted into the Deform-3D software. The corresponding extrusion experiments were carried out. The maximum extrusion pressures and maximum exit temperatures in the numerical simulation were in good agreement with those in the experiments, which confirmed the accuracy and reliability of the established constitutive equation.