bluuebunny/crossref_metadata_2025_split huggingface dataset:
A data-driven machine learning approach for electron-molecule ionization cross sections
Authors: Harris A L , Nepomuceno J 
Published: January 2024

Abstract
Despite their importance in a wide variety of applications, the estimation of ionization cross sections for large molecules continues to present challenges for both experiment and theory. Machine learning (ML) algorithms have been shown to be an effective mechanism for estimating cross section data for atomic targets and a select number of molecular targets. We present an efficient ML model for predicting ionization cross sections for a broad array of molecular targets. Our model is a 3-layer neural network that is trained using published experimental datasets. There is minimal input to the network, making it widely applicable. We show that with training on as few as 10 molecular datasets, the network is able to predict the experimental cross sections of additional molecules with an accuracy similar to experimental uncertainties in existing data. As the number of training molecular datasets increased, the network’s predictions became more accurate and, in the worst case, were within 30% of accepted experimental values. In many cases, predictions were within 10% of accepted values. Using a network trained on datasets for 25 different molecules, we present predictions for an additional 27 molecules, including alkanes, alkenes, molecules with ring structures, and DNA nucleotide bases.
Batch process control based on reinforcement learning with segmented prioritized experience replay
Authors: Xu Chen , Ma Junwei , Tao Hongfeng 
Published: January 2024

Abstract
Batch process is difficult to control accurately due to their complex nonlinear dynamics and unstable operating conditions. The traditional methods such as model predictive control, will seriously affect control performance when process model is inaccurate. In contrast, reinforcement learning (RL) provides an viable alternative by interacting directly with the environment to learn optimal strategy. This paper proposes a batch process controller based on the segmented prioritized experience replay (SPER) soft actor-critic (SAC). SAC combines off-policy updates and maximum entropy RL with an actor-critic formulation, which can obtain a more robust control strategy than other RL methods. To improve the efficiency of the experience replay mechanism in tasks with long episodes and multiple phases, a new method of sampling experience called SPER is designed in SAC. In addition, a novel reward function is set for the SPER-SAC based controller to deal with the sparse reward. Finally, the effectiveness of the SPER-SAC based controller for batch process examples is demonstrated by comparing with the conventional RL-based control methods.
Microstructure evolution in 439 stainless steels under tensile: phase field simulation and experiment
Authors: Liu Yongbo , Wang Mingtao , Liu Qingcheng , Jin Jianfeng , Peng Qing , Zong Yaping 
Published: January 2024

Abstract
A combination of phase-field simulations and experimental validation is utilized to examine the effect of annealing tension on the microstructure evolution of 439 ferrite stainless steel (FSS). The study reveals the competing mechanisms of texture under tensile stress. Furthermore, a phase field model that incorporates anisotropic grain boundary (GB) energy and elastic energy is established. The microstructure of 439 FSS is created using a 3D reconstruction strategy based on the 2D electron backscatter diffraction characterization proposed in this work. Elastic constants are calibrated using actual alloy data and determined through molecular dynamics simulations. Finally, simulations of the grain coarsening process in 439 FSS are successfully achieved, considering both tensile stress and anisotropic GB energy effects. The results reveal that the presence of low-angle GBs deviates from Hillert model predictions in terms of grain size distribution and slows down the average grain size evolution over time. A significant deviation in the grain size distribution, compared to Hillert predictions, is observed in the textured system under tensile stress. The results of growth kinetics indicate that tensile stress promotes grain growth more than GB energy anisotropy retards microstructure evolution. Both experiment and simulation results consistently demonstrate that grains with <111>//ND orientation experience a better growth proficiency compared to grains of other orientations under tensile stress. This investigation offers fresh insights into managing the ferritic microstructure of FSS to enhance its formability capabilities.
Immune-stealth VP28-conjugated heparin nanoparticles for enhanced and reversible anticoagulation
Authors: Hussein Hussein Reda , Chang Chia-Yu , Zheng Yini , Yang Chih-Yu , Li Li-Hua , Lee Yi-Tzu , Chen Jun-Yi , Liang Yu-Chaun , Lin Chuan-Ju , Chang Yu-Chia , Geo Hui Nee , Noor Suzita Mohd , Kiew Lik Voon , Chen Fu-Rong , Chang Chia-Ching 
Published: January 2024

Abstract
Heparins are a family of sulfated linear negatively charged polysaccharides that have been widely used for their anticoagulant, antithrombotic, antitumor, anti-inflammatory, and antiviral properties. Additionally, it has been used for acute cerebral infarction relief as well as other pharmacological actions. However, heparin’s self-aggregated macrocomplex may reduce blood circulation time and induce life-threatening thrombocytopenia (HIT) complicating the use of heparins. Nonetheless, the conjugation of heparin to immuno-stealth biomolecules may overcome these obstacles. An immunostealth recombinant viral capsid protein (VP28) was expressed and conjugated with heparin to form a novel nanoparticle (VP28-heparin). VP28-heparin was characterized and tested to determine its immunogenicity, anticoagulation properties, effects on total platelet count, and risk of inducing HIT in animal models. The synthesized VP28-heparin trimeric nanoparticle was non-immunogenic, possessed an average hydrodynamic size (8.81 ± 0.58 nm) optimal for the evasion renal filtration and reticuloendothelial system uptake (hence prolonging circulating half-life). Additionally, VP28-heparin did not induce mouse death or reduce blood platelet count when administered at a high dose in vivo (hence reducing HIT risks). The VP28-heparin nanoparticle also exhibited superior anticoagulation properties (2.2× higher prothrombin time) and comparable activated partial thromboplastin time, but longer anticoagulation period when compared to unfractionated heparin. The anticoagulative effects of the VP28-heparin can also be reversed using protamine sulfate. Thus, VP28-heparin may be an effective and safe heparin derivative for therapeutic use.
Self-amplified activatable nanoprodrugs for enhanced chemodynamic/chemo combination therapy
Authors: He Xiaowen , Liu Mingming , Du Mingzhi , Huang Yuxin , Xu Pu , Xie Chen , Fan Quli , Zhou Wen 
Published: January 2024

Abstract
Chemodynamic therapy (CDT) has gained increasing attention by virtue of its high tumor specificity and low side effect. However, the low concentration of hydrogen peroxide (H2O2) in the tumor site suppresses the therapeutic efficacy of CDT. To improve the efficacy, introducing other kind of therapeutic modality is a feasible choice. Herein, we develop a self-amplified activatable nanomedicine (PCPTH NP) for chemodynamic/chemo combination therapy. PCPTH NP is composed of a H2O2-activatable amphiphilic prodrug PEG-PCPT and hemin. Upon addition of H2O2, the oxalate linkers within PCPTH NP are cleaved, which makes the simultaneous release of CPT and hemin. The released CPT can not only kill cancer cells but also upregulate the intracellular reactive oxygen species (ROS) level. The elevated ROS level may accelerate the release of drugs and enhance the CDT efficacy. PCPTH NP shows a H2O2 concentration dependent release profile, and can effectively catalyze H2O2 into hydroxyl radical (·OH) under acidic condition. Compared with PCPT NP without hemin, PCPTH NP has better anticancer efficacy both in vitro and in vivo with high biosafety. Thus, our study provides an effective approach to improve the CDT efficacy with high tumor specificity.
In plane quantification of in vivo muscle elastic anisotropy factor by steered ultrasound pushing beams
Authors: Ngo Ha-Hien-Phuong , Andrade Ricardo , Brum Javier , Benech Nicolas , Chatelin Simon , Loumeaud Aude , Frappart Thomas , Fraschini Christophe , Nordez Antoine , Gennisson Jean-Luc 
Published: January 2024

Abstract

Objective. Skeletal muscles are organized into distinct layers and exhibit anisotropic characteristics across various scales. Assessing the arrangement of skeletal muscles may provide valuable biomarkers for diagnosing muscle-related pathologies and evaluating the efficacy of clinical interventions. Approach. In this study, we propose a novel ultrafast ultrasound sequence constituted of steered pushing beams was proposed for ultrasound elastography applications in transverse isotropic muscle. Based on the propagation of the shear wave vertical mode, it is possible to fit the experimental results to retrieve in the same imaging plane, the shear modulus parallel to fibers as well as the elastic anisotropy factor (ratio of Young’s moduli times the shear modulus perpendicular to fibers). Main results. The technique was demonstrated in vitro in phantoms and ex vivo in fusiform beef muscles. At last, the technique was applied in vivo on fusiform muscles (biceps brachii) and mono-pennate muscles (gastrocnemius medialis) during stretching and contraction. Significance. This novel sequence provides access to new structural and mechanical biomarkers of muscle tissue, including the elastic anisotropy factor, within the same imaging plane. Additionally, it enables the investigation of multiples parameters during muscle active and passive length changes.
Enhanced performance triboelectric nanogenerator based on mullite/PVA composites for self-driven sensing and smart home control
Authors: Zhang Ping , Ma Yuting , Liu Baocheng , Zhang Honghao 
Published: January 2024

Abstract
Polyvinyl alcohol (PVA) has good biocompatibility, a simple fabrication process, and environmental protection, which is very suitable for the production of triboelectric nanogenerator (TENG) applied to smart home control. However, the output performance of the TENG composed of PVA and PDMS films is not high. Previous research has explored the enhancement of PVA-based TENG performance by doping with conductive materials to modify the dielectric properties of PVA composite films. Nevertheless, this approach is associated with issues of high production costs and energy consumption. This work prepared a mullite/PVA composite material TENG (MP-TENG), the introduction of mullite induced interfacial polarization in the composite film. This effect resulted in the appearance of polarization centers, thereby enhancing the charge-sensing capability of the composite film. Consequently, the triboelectric output performance of the MP-TENG was improved. MP-TENGs with different amounts of mullite fiber doping were prepared, and the maximum output performance was obtained when the doping level reached 3 wt%. At this concentration, the composite film exhibited an open-circuit voltage of 70.89 V and a short-circuit current of 2.45 μA. An enhancement of 1.78 and 1.71 times was achieved with respect to the pure PVA-TENG, respectively. In addition, MP-TENG exhibited excellent sensing characteristics, a smart home control system was designed in conjunction with a hardware circuit, which captured hand motions and encoded them to generate binary codes to control the on/off state of the indoor home.
Bifurcation, chaotic pattern and traveling wave solutions for the fractional Bogoyavlenskii equation with multiplicative noise
Authors: Han Tianyong , Jiang Yueyong 
Published: January 2024

Abstract
This paper presents a new study that incorporates the Stratonovich integral and conformal fractional derivative into the fractional stochastic Bogoyavlenskii equation with multiplicative noise. The study exposes the behavior of the system, including sensitivity, chaos and traveling wave solutions, by using the planar dynamical systems approach. Time series, periodic perturbation, phase portraits, and the Poincaré section are used to comprehensively study the dynamic properties. Notably, the research uses the planar dynamic systems method to build multiple traveling wave solutions, including kink wave, dark soliton, and double periodic solutions. Furthermore, a comparative study approach is applied to investigate the effects of fractional derivative and multiplicative noise on the traveling wave solutions, which demonstrate a significant influence of both variables. This work demonstrates the creative application of the planar dynamic system method to the analysis of nonlinear wave equations, offering insightful information that may be generalized to more complex wave phenomena.
Description of elastic scattering for 7Li-induced reactions on 1p-shell nuclei*
Authors: Xu 徐 Yong-Li 永丽 , Su 苏 Xin-Wu 新武 , Sun 孙 Zhi-Hao 志豪 , Han 韩 Yin-Lu 银录 , Sun 孙 Xiao-Jun 小军 , Zhang 张 Dong-Hong 冬红 , Cai 蔡 Chong-Hai 崇海 
Published: January 2024

Abstract
The experimental data of elastic scattering angular distributions for 9Be, 10B, 11B, 12C, 13C, 15N, and 16O targets from 4.5 to 131.8 MeV and 7Li target from 8.0 to 42.0 MeV are fitted to realize the global phenomenological optical potentials (GPOPs) for the 7Li-induced reactions on 1p-shell nuclei. Thus, the 7Li elastic scattering from the 1p-shell nuclei can be systematically described using the established GPOPs. The elastic scattering angular distributions are also reanalyzed using a microscopic method within the framework of the new version of double folding São Paulo potential (SPP2). To better describe the elastic scattering at backward angles, the contribution of elastic transfer is further estimated by the distorted wave Born approximation (DWBA) method. Based on the obtained GPOPs, the inelastic scattering angular distributions are also obtained through the coupled channels (CC) method for the different excited states.
Multiple SiGe/Si layers epitaxy and SiGe selective etching for vertically stacked DRAM
Authors: Kong Zhenzhen , Lin Hongxiao , Wang Hailing , Song Yanpeng , Li Junjie , Liu Xiaomeng , Du Anyan , Miao Yuanhao , Zhang Yiwen , Ren Yuhui , Li Chen , Yu Jiahan , Liu Jinbiao , Liu Jingxiong , Zhang Qinzhu , Gao Jianfeng , Li Huihui , Wang Xiangsheng , Li Junfeng , Radamson Henry H. , Zhao Chao , Ye Tianchun , Wang Guilei 
Published: January 2024

Abstract
Fifteen periods of Si/Si0.7Ge0.3 multilayers (MLs) with various SiGe thicknesses are grown on a 200 mm Si substrate using reduced pressure chemical vapor deposition (RPCVD). Several methods were utilized to characterize and analyze the ML structures. The high resolution transmission electron microscopy (HRTEM) results show that the ML structure with 20 nm Si0.7Ge0.3 features the best crystal quality and no defects are observed. Stacked Si0.7Ge0.3 ML structures etched by three different methods were carried out and compared, and the results show that they have different selectivities and morphologies. In this work, the fabrication process influences on Si/SiGe MLs are studied and there are no significant effects on the Si layers, which are the channels in lateral gate all around field effect transistor (L-GAAFET) devices. For vertically-stacked dynamic random access memory (VS-DRAM), it is necessary to consider the dislocation caused by strain accumulation and stress release after the number of stacked layers exceeds the critical thickness. These results pave the way for the manufacture of high-performance multivertical-stacked Si nanowires, nanosheet L-GAAFETs, and DRAM devices.
Ultrabroadband vernier cascaded microring filters based on dispersive Si3N4 waveguides
Authors: Lin Tong , Lu Fengsheng , Zhou Pinchen , Chen Yizhao , Jiang Jianwei , Hu Guohua , Yun Binfeng , Cui Yiping 
Published: January 2024

Abstract
A viable candidate for use in silicon photonics and microwave photonics is the hybrid external cavity laser (ECL) chip, which offers a high extinction ratio, ultrabroadband mode-hopping-free tuning range, and small linewidth. It requires a photonic filter device with an ultrabroadband operating bandwidth and adjustable frequency selection capability. The Vernier cascaded microring filter is a prevailing filter technique that usually ignores chromatic dispersion and will result in noticeable frequency variations, particularly over a large frequency range. Based on dispersive Si3N4 waveguides, we develop ultrabroadband Vernier cascaded microring filters and examine the impact of chromatic dispersion. For the same waveguide geometry, the filter’s effective free spectral range (FSR) varies by more than 400 GHz with and without the dispersion. Furthermore, these Vernier filters, which are made of anomalous and normal dispersive waveguides respectively, exhibit mode hopping at the opposite frequency side. It leads to a sudden mode number leap and, consequently, a diversified dispersion condition for the convoluted filtering frequency. We show that this phenomenon is caused by the interplay between half of the FSR difference, and the accumulated frequency difference caused by the chromatic dispersion. Finally, the use of thermal-optical tuning enables accurate frequency tuning. Our findings offer a valuable resource for the engineering of hybrid ECLs at the chip scale.
A comparative study of coherent and incoherent drives in a four-level quantum dot–based spaser
Authors: Purohit Ankit , Mishra Akhilesh Kumar 
Published: January 2024

Abstract
In this article, we theoretically investigate a spaser (surface plasmon amplification by stimulated emission of radiation) comprising a spherical silver nanoparticle surrounded by a four-level gain medium of quantum dots. The spaser system is pumped coherently and incoherently with the same excitation rate, and the characteristics of the resultant coherent localized surface plasmon (LSP) mode are compared for the two pumping scenarios. We provide a detailed analytical expression for the steady state and demonstrate that the incoherent pump is more suitable for the continuous spaser mode. The reason is better understood by studying the temporal evolution of the number of LSPs

N
n

, where the LSP oscillation starts earlier for an incoherent drive and relaxes to a steady state with a large value of

N
n

. At a large pump rate, the spaser curve shows saturation. In addition, we have found that the resonance peak of the spaser field is independent of coherent and incoherent pumping, whereas the peak amplitude of the field depends on the pump rate.
Enhancement in the magneto-optical effect induced by combining multiple modes in a gold film–supported hybrid periodic gold/magnetic nanorod array
Authors: Du Guoqiang , Zhang Wenshuo , Liu Zhifeng , Liu Na , Zhang Lin , An Kang , Zhang Weiwei 
Published: January 2024

Abstract
In this study, the possibility of enhanced transverse magneto-optical Kerr effect (TMOKE) and performance monitoring of a hybrid nanostructure developed by sandwiching a ferromagnetic film within a gold layer and square periodic nanorod arrays, is theoretically investigated. Based on the findings, the TMOKE signal can be enhanced approximately 33 times when compared to the referenced planar film, which is elucidated by the hybrid of modes in the magnetic film region. In addition, a high level of environmental sensor performance is simultaneously achieved by recording the wavelength resonance positions with the variation of refractive index, which is compatible with gaseous medium from 1 to 1.01, indicating that the structure of the proposal will have applications in environmental monitoring.
First-principles study on structural, mechanical, electrical, optical and thermal properties of lithium- and calcium-based catalysts
Authors: Lv Meizhe , Guo Xiaofei , Cai Lichao 
Published: January 2024

Abstract
This work presents a systematic first-principles study of the crystal structure, mechanical, electrical, optical, and thermodynamic properties of lithium- and calcium-based catalysts (Li3N, Ca3N2, Li3BN2, and Ca3B2N4) for the production of cubic boron nitride. The mechanical findings indicate that Ca3N2 is identified as a ductile material, with a higher B/G (20.04) and Poisson’s ratio (0.48). The other three materials are recognized as brittle materials, with B/G less than 1.75 and Poisson ratio less than 1/3. The electrical discoveries show that Li3BN2 has the widest band gap among the four catalyst materials, and the band gap of ternary catalyst materials (Li3BN2 and Ca3B2N4) is larger than that of corresponding binary catalyst materials (Li3N and Ca3N2). The optical results reveal that Li3N, Ca3N2, Li3BN2, and Ca3B2N4 have sufficient energy to prevent charge carriers from being scattered or captured by material defects. The absorption peaks of Ca-based materials (Ca3N2 and Ca3B2N4) are significantly higher than those of Li-based materials (Li3N and Li3BN2). In this frequency range, the light is the most difficult to pass through in Ca3N2 and the easiest to propagate in Ca3B2N4. The connection between Li3N and Ca3N2 bands is greater, while the Li3BN2 and Ca3B2N4 bands interact rather weakly. The thermodynamic conclusions demonstrate that the thermal stability of the four structures is as follows: Li3N< Ca3N2< Li3BN2< Ca3B2N4. The heat capacities of Li3N, Ca3N2, Li3BN2, and Ca3B2N4 tend to approach 23.74, 52.05, 70.73, and 311.48 J·mol−1·K−1, respectively.
Cathodes pinpoints for the next generation of energy storage devices: the LiFePO4 case study
Authors: Maia Beatriz Arouca , Gomes Beatriz Moura , Guerreiro Antonio Nuno , Santos Raquel Miriam , Braga Maria Helena 
Published: January 2024

Abstract
There are still essential aspects regarding cathodes requiring a comprehensive understanding. These include identifying the underlying phenomena that prevent reaching the theoretical capacity, explaining irreversible losses, and determining the cut-off potentials at which batteries should be cycled. We address these inquiries by investigating the cell’s capacity and phase dynamics by looking into the transport properties of electrons. This approach underlines the crucial role of electrons in influencing battery performance, similar to their significance in other materials and devices such as transistors, thermoelectrics, or superconductors. We use lithium iron phosphate LFP as a case study to demonstrate that understanding the electrochemical cycling behavior of a battery cell, particularly a Li//LFP configuration, hinges on factors like the total local potentials used to calculate chemical potentials, electronic density of states (DOS), and charge carrier densities. Our findings reveal that the stable plateau potential difference is 3.42 V, with maximum charge and minimum discharge potentials at 4.12 V and 2.80 V, respectively. The study illustrates the dynamic formation of metastable phases at a plateau voltage exceeding 3.52 V. Moreover, we establish that determining the working chemical potentials of elements like Li and Al can be achieved by combining their workfunction and DOS analysis. Additionally, we shed light on the role of carbon black beyond conductivity enhancement. Through Density functional theory (DFT) calculations and experimental methods involving scanning Kelvin probe (SKP) and electrochemical analysis, we comprehensively examine various materials, including Li, C, Al, Cu, LFP, FePO4, Li0.25FePO4, polyvinylidene fluoride, and Li6PS5Cl. The insights derived from this study, which solely rely on electrical properties, have broad applicability to all cathodes and batteries. They provide valuable information for efficiently selecting optimal formulations and conditions for cycling batteries.