bluuebunny/crossref_metadata_2025_split huggingface dataset:
Radiation-induced transformation of the C2H2⋯NH3 complex in cryogenic media: Identification of C2H2⋯NH2∙ complex and evidence of cold synthetic routes
Authors: Volosatova Anastasia D. , Zasimov Pavel V. , Feldman Vladimir I. 
Published: October 2022

Acetylene and ammonia are important constituents of the interstellar medium, and their coupled chemistry induced by high-energy radiation may be responsible for the formation of a variety of prebiotically important organic–nitrogen compounds. In this work, we first comprehensively characterized the vibrational spectrum of the 1:1 C2H2⋯NH3 complex obtained by deposition of the C2H2/NH3/Ng (Ng = Ar, Kr, or Xe) gaseous mixtures at 5 K using Fourier transform infrared spectroscopy and ab initio calculations at the CCSD(T)/L2a_3 level of theory and examined its radiation-induced transformations. The parent complex adopts a C3v symmetric top molecular structure with C2H2 acting as a proton donor. The x-ray-induced transformations of this complex result in the formation of the C2H2⋯NH2∙ complex and various CN-containing species (CH2CNH, CH3NC, CH2NCH, CH2NC∙, CCN∙, and CNC∙). The radical–molecule complex was identified based on comparison of experimental data with the results of the UCCSD(T)/L2a_3 computations. It is characterized by distinct features in the region of acetylene CHasym str mode, red-shifted from the corresponding absorptions of non-complexed acetylene by −72.9, −70.4, and −60.6 cm−1 for Ar, Kr, and Xe, respectively. Additionally, in krypton and xenon matrices, the blue-shifted features in the CHasym bend region of acetylene were observed, which can be also tentatively attributed to the C2H2⋯NH2∙ complex. The extrapolated to the complete basis set limit unrestricted coupled cluster method with single and double, and perturbative triple excitations binding energy of the C2H2⋯NH2∙ complex (including zero-point vibration energy correction) is lower than that of the C2H2⋯NH3 complex (1.90 and 2.51 kcal mol−1, respectively). We believe that the C2H2⋯NH2∙ complex may be an important intermediate in cold synthetic astrochemistry.
Water, economic systems, and mental health: A review of theorized relationships
Authors: Choudhary Neetu , Brewis Alexandra , Beresford Melissa , Workman Cassandra , Wutich Amber 
Published: October 2022

Abstract
Water insecurity—the lack of access to sufficient, safe water to meet all household needs—is an escalating challenge in all world regions. It is also associated with unfavorable mental health outcomes, like anxiety and depression. Often situated in the context of drought or general water scarcity, connections between water and mental health often manifest out of the unique characteristics of water—as an important economic and household resource, and one managed primarily by women. This article identifies recognized and theorized pathways between water insecurity and common mental health conditions, as mediated by broader socioeconomic systems in which households are embedded. To this end, we synthesize and connect different literature sets, including limited economic studies in a resource insecurity framework and a small but authoritative body of ethnographic literature. Our review identifies multiple proximate candidate pathways connecting water insecurity with mental health outcomes including community conflicts and/or perceived injustice around water sharing and upkeep, agricultural decline and unemployment, food insecurity or distress migration, decreased water intake, non-exposure to blue spaces, and stress around water management. The gendered role of water management is an overlapping theme across pathways, exposing women disproportionately to forms of conflict, violence, and injustice associated with the risk of common mental illness. In general, there are varied forms of marginalization that people experience within water-insecure contexts. Greater engagement between economics and other disciplines can lend additional theoretical pathways to empirically test the water and mental health connections, associated with people’s water insecurity experiences.
Noise resilience in path-polarization hyperentangled probe states
Authors: Sairam Akshay Kannan , Chandrashekar C M 
Published: October 2022

Abstract
Most quantum systems that are used for generating entanglement and for practical applications are not isolated from the environment, and are hence susceptible to noise. Entanglement in more than one degree of freedom between two systems, known as hyperentanglement, is known to have certain advantages, including robustness against noise over conventional entangled states. Quantum illumination, imaging and communication schemes that involve sending one photon from a pair of entangled photons and retaining the other photon usually involve exposing only the signal photon to environmental noise. The disruptive nature of noise degrades entanglement and other correlations which are crucial for many of these applications. In this paper, we study the advantages of using photon pairs in certain path-polarization hyperentangled states in a noisy interaction where photons in only one of the paths are affected by noise. We model such noise and study the effect of noise on the correlations present in the hyperentangled photons. Three different methods, entanglement negativity, entanglement witnesses and Bell nonlocality are used to show the resilience of path-polarization hyperentangled probe state against noise.
Strong-field ionization of N2 and CO molecules using two-color laser field
Authors: P Madhusudhan , Das Rituparna , Bhardwaj Pranav , K M Muhammed Shameem , Nimma Vinitha , Soumyashree Swetapuspa , Kushawaha Rajesh K 
Published: October 2022

Abstract
Two-color strong-field photoionization of two diatomic molecules (N2, CO) is studied using a velocity map imaging (VMI) spectrometer. The fundamental frequency, along with the second harmonic (800 + 400 nm) at different phases, with the two different polarization schemes viz, orthogonal and parallel, is employed for measuring the ion yields and photoelectron momentum distributions. The yield of the parent ion and its charged fragments as a function of the phase difference between the two-color field has been studied thoroughly, and the results are presented here. The correlation trends of the parent ion with their fragments as a function of the relative phase are discussed. It is observed that the ionized CO and its fragments have different correlation trends at different polarization schemes. Additionally, the photoelectron momentum distribution of N2 and CO due to orthogonal two-color (OTC) and parallel two-color (PTC) is performed in order to understand the modulation of electron dynamics as a function of phase between 800 nm and 400 nm. Further, the asymmetry parameter as a function of electron momenta due to the two-color fields has been estimated and discussed.
Numerical investigation of the spark discharge process in a crossflow
Authors: Kim Joohan , Scarcelli Riccardo , Karpatne Anand , Subramaniam Vivek , Breden Douglas , Raja Laxminarayan L , Zhai Jiachen , Lee Seong-Young 
Published: October 2022

Abstract
The present study numerically investigates the spark discharge process under crossflow conditions using a thermal equilibrium plasma solver that fully couples the electromagnetic physics and fluid dynamics in a computational framework. Numerical results are validated by the comparison with experimental data. The spark discharge experiment is performed in a constant volume vessel using an inductive coil ignition system for automotive applications, and the evolution of the spark channel is measured using high-speed imaging. The crossflow in the gap between the spark-plug electrodes is generated by a rotating fan with two different fan speeds, and the flow velocity across the gap is characterized by particle image velocimetry (PIV) measurement. A computational fluid dynamics (CFD) solver is employed to simulate the crossflow and provide the flow field variables (velocity, pressure, temperature) to the plasma solver. The crossflow velocity predicted in the flow simulation agrees well with the PIV data in that the non-uniform velocity profiles at monitoring points are reproduced by the CFD code. With the crossflow initialization in the plasma solver, the simulated spark discharge process from the breakdown to spark discharge matches the experimental data, including the voltage and circuit waveforms and the high-speed images of the spark channel evolution. The stretch of spark channel captured by plasma simulations agrees with the measured data. The plasma simulation reveals that the mean temperature of the spark channel is maintained at 5000 K during the discharge phase, and the temperature varies along the spark channel so that the highest value is obtained at the spark root on the center electrode. Overall, the results presented in this paper are meant to provide valuable information about the properties of the plasma generated by the spark discharge.
Shubnikov–de Haas oscillations and nontrivial topological states in Weyl semimetal candidate SmAlSi
Authors: Xu Longmeng , Niu Haoyu , Bai Yuming , Zhu Haipeng , Yuan Songliu , He Xiong , Han Yibo , Zhao Lingxiao , Yang Yang , Xia Zhengcai , Liang Qifeng , Tian Zhaoming 
Published: October 2022

Abstract
The RAlX (R = Light rare earth; X = Ge, Si) compounds, as a family of magnetic Weyl semimetal, have recently attracted growing attention due to the tunability of Weyl nodes and its interactions with diverse magnetism by rare-earth atoms. Here, we report the magnetotransport evidence and electronic structure calculations on nontrivial band topology of SmAlSi, a new member of this family. At low temperatures, SmAlSi exhibits large non-saturated magnetoresistance (MR) (as large as ∼5500% at 2 K and 48 T) and distinct Shubnikov–de Haas (SdH) oscillations. The field dependent MRs at 2 K deviate from the semiclassical (μ
0
H)2 variation but follow the power-law relation MR

∝

(μ
0
H)
m
with a crossover from m ∼ 1.52 at low fields (μ
0
H< 15 T) to m ∼ 1 under high fields (μ
0
H> 18 T), which is attributed to the existence of Weyl points and electron–hole compensated characteristics with high mobility. From the analysis of SdH oscillations, two fundamental frequencies originating from the Fermi surface pockets with non-trivial π Berry phases and small cyclotron mass can be identified, this feature is supported by the calculated electronic band structures with two Weyl pockets near the Fermi level. Our study establishes SmAlSi as a paradigm for researching the novel topological states of RAlX family.
Void fraction measurement of lubricant air-oil two-phase flow using a near infrared optical-fiber spectrometer associated with partial least squares regression models
Authors: Zhou Yan , Cui Hongshuai 
Published: October 2022

Abstract
Motivated by recent research on two-phase flow void fraction measurement, this paper presents a study on void fraction measurements of a lubricant air-oil two-phase flow using a near infrared (NIR) optical-fiber spectrometer associated with partial least squares (PLS) regression models. To overcome the measurement inaccuracy due to interface scattering, this study used PLS regression models to analyse the spectrum of air-oil two-phase flow. First, an NIR optical-fiber spectrometer experimental system was developed. Second, a flow regime analysis was conducted for the bubble flow transition inside the experimental system. Finally, the PLS regression model validations, the void fraction measurement accuracies, and the uncertainties of the experimental system were evaluated and discussed, and the different PLS regression models were compared in detail. The results indicate that the NIR optical-fiber spectrometer combined with the PLS regression model can achieve void fraction measurements of lubricants in air-oil two-phase flow, with a maximum squared correlation coefficient (R
2) of 0.981, a minimum Type A uncertainty of 0.039% and a minimum expanded uncertainty of 0.077%.
First-principles investigation of a-line Shockley partial dislocations in wurtzite GaN: core reconstruction and electronic structure
Authors: Belabbas I , Dimitrakopulos G P , Kioseoglou J , Chen J , Smalc-Koziorοwska J 
Published: October 2022

Abstract
Αtomistic simulations based on density functional theory were performed to investigate Shockley partial dislocations, parallel to the <11–20> direction, in wurtzite gallium nitride. The cores of both 30° and 90° Shockley partial dislocations, their possible reconstructions and their electronic structures were analyzed and compared systematically. Shockley partial dislocations were found to have a variety of core structures while exhibiting different bonding states like: deformed Ga–N bonds, Ga–Ga and N–N homo-nuclear bonds, as well as Ga– and N–dangling bonds. We have demonstrated that the core reconstruction of these dislocations is not always energetically favourable in wurtzite GaN, as it is the case in elemental semiconductors. It results from interplay between the energy gain from eliminating dangling and forming homo-nuclear bonds and the energy excess from the induced strain of hetero-nuclear Ga–N bonds within the core. Depending on their core configurations, Shockley partial dislocations are expected to have different electronic behaviours in wurtzite GaN, as they can act either as sources of parasitic luminescence or non-radiative recombination centres, or give pathways to leakage currents. We have demonstrated that deep states associated with dislocations are not due to the dangling bonds, as generally believed, but rather to Ga–Ga bonds in their cores, and that N–N bonds do not lead to any gap states. These results are of high relevance as guidelines in defect engineering strategies aiming at producing dislocations with a particular electronic behaviour in wurtzite GaN.
3D in vivo dose verification in prostate proton therapy with deep learning-based proton-acoustic imaging
Authors: Jiang Zhuoran , Sun Leshan , Yao Weiguang , Wu Q Jackie , Xiang Liangzhong , Ren Lei 
Published: October 2022

Abstract
Dose delivery uncertainty is a major concern in proton therapy, adversely affecting the treatment precision and outcome. Recently, a promising technique, proton-acoustic (PA) imaging, has been developed to provide real-time in vivo 3D dose verification. However, its dosimetry accuracy is limited due to the limited-angle view of the ultrasound transducer. In this study, we developed a deep learning-based method to address the limited-view issue in the PA reconstruction. A deep cascaded convolutional neural network (DC-CNN) was proposed to reconstruct 3D high-quality radiation-induced pressures using PA signals detected by a matrix array, and then derive precise 3D dosimetry from pressures for dose verification in proton therapy. To validate its performance, we collected 81 prostate cancer patients’ proton therapy treatment plans. Dose was calculated using the commercial software RayStation and was normalized to the maximum dose. The PA simulation was performed using the open-source k-wave package. A matrix ultrasound array with 64 × 64 sensors and 500 kHz central frequency was simulated near the perineum to acquire radiofrequency (RF) signals during dose delivery. For realistic acoustic simulations, tissue heterogeneity and attenuation were considered, and Gaussian white noise was added to the acquired RF signals. The proposed DC-CNN was trained on 204 samples from 69 patients and tested on 26 samples from 12 other patients. Predicted 3D pressures and dose maps were compared against the ground truth qualitatively and quantitatively using root-mean-squared-error (RMSE), gamma-index (GI), and dice coefficient of isodose lines. Results demonstrated that the proposed method considerably improved the limited-view PA image quality, reconstructing pressures with clear and accurate structures and deriving doses with a high agreement with the ground truth. Quantitatively, the pressure accuracy achieved an RMSE of 0.061, and the dose accuracy achieved an RMSE of 0.044, GI (3%/3 mm) of 93.71%, and 90%-isodose line dice of 0.922. The proposed method demonstrates the feasibility of achieving high-quality quantitative 3D dosimetry in PA imaging using a matrix array, which potentially enables the online 3D dose verification for prostate proton therapy.
Input feature design and its impact on the performance of deep learning models for predicting fluence maps in intensity-modulated radiation therapy
Authors: Li Xinyi , Ge Yaorong , Wu Qiuwen , Wang Chunhao , Sheng Yang , Wang Wentao , Stephens Hunter , Yin Fang-Fang , Wu Q. Jackie 
Published: October 2022

Abstract

Objective. Deep learning (DL) models for fluence map prediction (FMP) have great potential to reduce treatment planning time in intensity-modulated radiation therapy (IMRT) by avoiding the lengthy inverse optimization process. This study aims to improve the rigor of input feature design in a DL-FMP model by examining how different designs of input features influence model prediction performance. Approach. This study included 231 head-and-neck intensity-modulated radiation therapy patients. Three input feature designs were investigated. The first design (D1) assumed that information of all critical structures from all beam angles should be combined to predict fluence maps. The second design (D2) assumed that local anatomical information was sufficient for predicting radiation intensity of a beamlet at a respective beam angle. The third design (D3) assumed the need for both local anatomical information and inter-beam modulation to predict radiation intensity values of the beamlets that intersect at a voxel. For each input design, we tailored the DL model accordingly. All models were trained using the same set of ground truth plans (GT plans). The plans generated by DL models (DL plans) were analyzed using key dose-volume metrics. One-way ANOVA with multiple comparisons correction (Bonferroni method) was performed (significance level = 0.05). Main results. For PTV-related metrics, all DL plans had significantly higher maximum dose (p < 0.001), conformity index (p < 0.001), and heterogeneity index (p < 0.001) compared to GT plans, with D2 being the worst performer. Meanwhile, except for cord+5 mm (p < 0.001), DL plans of all designs resulted in OAR dose metrics that are comparable to those of GT plans. Significance. Local anatomical information contains most of the information that DL models need to predict fluence maps for clinically acceptable OAR sparing. Input features from beam angles are needed to achieve the best PTV coverage. These results provide valuable insights for further improvement of DL-FMP models and DL models in general.
Study on the series resistance of betavoltaic batteries
Authors: Zhang Jiachen , Han Yuncheng , Ren Lei , Wang Xiaoyu , He Houjun , Chen Chunhua , Li Taosheng 
Published: October 2022

Abstract
Series resistance (Rs
) is an essential factor that affects the performance of betavoltaic batteries. However, the Rs
value of betavoltaic batteries tends to be anomaly high when it is extracted from the IV characteristic curve. To explore the reasons for this phenomenon, different injection conditions and their impacts on Rs
of betavoltaic and photovoltaic cells were compared and analyzed, since photovoltaic cells have been studied in-depth in respect of Rs
and have similar principles to betavoltaic batteries. The results show that Rs
will be significantly affected by the injection conditions, and the high resistance of the depletion region under low-level radiation injection of betavoltaic batteries is the main reason for their high Rs
. The effect of high Rs
on betavoltaic battery performance was further explored, and the results show that the IV characteristic curve will be distorted obviously when Rs
is close to or higher than the shunt resistance. This thus leads to a significant decrease in the battery’s fill factor and energy conversion efficiency. The effect of the input power on Rs
should be considered in the future analysis of betavoltaic batteries. This work provides theoretical support for the parameter analysis of betavoltaic batteries.
Predicting the structural, optoelectronic, dynamical stability and transport properties of Boron-doped CaTiO3: DFT based study
Authors: Attou Loubaba , Al-Shami Ahmed , Boujemaâ Jaber , Mounkachi Omar , Ez-Zahraouy Hamid 
Published: October 2022

Abstract
Undoped and B-doped CaTiO3 Semiconductor Perovskite is investigated by the Density Functional Theory (DFT) and Boltzman transport theory (BoltzTraP) using full potential linearized augmented plane wave (FP-LAPW) method with GGA-PBE approximation. By incorporating B into CaTiO3, the electrical band gap is effectively reduced, and adjusting the substitution atom type may regulate the degree of band gap reduction. As a result, the visible light absorption ability is increased. Our results indicate that all doped structures are highly absorbent and productive, with optical transition energy of between 2 and 4 eV. Temperature-dependent transport characteristics are also determined, which favors undoped CaTiO3 at room temperature and B-doped CaTiO3 at elevated ones.
Scattering of electrons and positrons from aluminum isonuclear series
Authors: Islam M Raihan , Haque A K F , Haque M M , Billah M Masum , Khandker Mahmudul H , Islam M Rafiqul , Watabe Hiroshi , Uddin M Alfaz 
Published: October 2022

Abstract
The current study investigates the scattering of electrons and positrons from aluminum isonuclear series within the framework of the Dirac relativistic partial wave analysis. For the neutral aluminum atoms, the scattering phenomena are described by employing a short-range complex optical potential. For the ionic series, on the other hand, this potential is supplemented by the Coulomb potential. The calculations are reported for the differential cross-section, total cross-section, integrated elastic cross-section, inelastic cross-section, momentum transfer cross-section, viscosity cross-section, and total ionization cross-section over the energy range 1 eV ≤ E

i
≤ 1 MeV. The Sherman function S and spin asymmetry parameters T and U are also predicted for the same scattering systems over the same energy range. In addition, for the first time, we report a systematic study of the critical minima in the differential cross sections as well as the associated maximum spin polarization points in the Sherman function. We also compute the inelastic, elastic, momentum transfer, viscosity and total mean free paths for the aforesaid scattering systems. The Coulomb glory effect, the amplification of elastic backscattering of electrons from positive ions, is examined throughout the ionic series of aluminum. A comparison of our results to the reported theoretical and experimental studies reveals a good consistency over the compared energy range. The present theoretical method is thus expected to be useful for the fast generation of accurate cross-sections needed in many areas of science, technologies, and industries.