bluuebunny/crossref_metadata_2025_split huggingface dataset:
Implementation of optically simulated luminescent dosimeter for quality control of gamma ray dose of an accelerator‐based neutron source
Authors: Hu Naonori , Nakamura Taiki , Kataura Ryusuke , Suga Keita , Mukawa Tetsuya , Akita Kazuhiko , Sasaki Akinori , Nojiri Mai , Matsubayashi Nishiki , Takata Takushi , Tanaka Hiroki , Nihei Keiji , Ono Koji 
Published: August 2024

AbstractBackgroundNeutron beams utilized for performing BNCT are composed of a mixture of neutrons and gamma rays. Although much of the dose delivered to the cancer cells comes from the high LET particles produced by the boron neutron capture reaction, the dose delivered to the healthy tissues from unwanted gamma rays cannot be ignored. With the increase in the number of accelerators for BNCT, a detector system that is capable of measuring gamma ray dose in a mixed neutron/gamma irradiation field is crucial. Currently, BeO TLDs encased in quartz glass are used to measure gamma ray dose in a BNCT irradiation field. However, this type of TLD is no longer commercially available. A replacement dosimetry system is required to perform the recommended ongoing quality assurance of gamma ray measurement for a clinical BNCT system.PurposeThe purpose of this study is to evaluate the characteristics of a BeO OSLD detector system under a mixed neutron and gamma ray irradiation field and to assess the suitability of the system for routine quality assurance measurements of an accelerator‐based BNCT facility.MethodsThe myOSLD system by RadPro International GmbH was evaluated using the accelerator‐based neutron source designed for clinical BNCT (NeuCure BNCT system). The readout constancy, linearity, dose rate effect, and fading effect of the OSLD were evaluated. Free‐in‐air and water phantom measurements were performed and compared with the TLD results and Monte Carlo simulation results. The PHITS Monte Carlo code was used for this study.ResultsThe readout constancy was found to be stable over a month‐long period and similar to the TLD results. The OSLD readout signal was found to be linear, with a high coefficient of determination (R2 ≥ 0.999) up to a proton charge of 3.6 C. There was no significant signal fading or dose rate dependency. The central axis depth dose and off‐axis dose profile measurements agreed with both the TLD and Monte Carlo simulation results, within one standard deviation.ConclusionThe myOSLD system was characterized using an accelerator system designed for clinical BNCT. The experimental measurements confirmed the OSLD achieved similar, if not superior to, the currently utilized dosimetry system for routine QA of an accelerator‐based BNCT system. The OSLD system would be a suitable replacement for the current TLD system for performing routine QA of gamma ray dose measurement in a BNCT irradiation field.
Key Strategies for Continuous Seawater Splitting for Hydrogen Production: From Principles and Catalyst Materials to Electrolyzer Engineering
Authors: Du Hanxiao , Wang Xunlu , Song Junnan , Ran Nian , Ma Junqing , Wang Jiacheng , Liu Jianjun 
Published: August 2024

AbstractDue to the high cost of ultra‐pure water supply and the mismatch between water sources and renewable energy distribution, the large‐scale production of green hydrogen through seawater electrolysis has generated significant interest. This presents an attractive potential technology within the framework of carbon‐neutral energy production. However, owing to the complex composition of seawater, particularly the competitive oxidation reactions and corrosion issues involving Cl−, seawater electrolysis has suffered from low selectivity and poor stability in oxygen evolution reaction (OER), which severely impact the efficiency of hydrogen production and hinder the practical applications. To further promote in‐depth research and practical applications of seawater electrolysis, this review introduces the principles, key advantages, and challenges of seawater electrolysis. Specifically, the design strategies are categorized for highly active OER electrocatalysts for seawater electrolysis, including catalyst design, design of chemical reaction systems, and other special process design. To ensure long‐term operational stability of seawater electrolysis, various strategies such as employing self‐supporting materials, surface protection strategies, and electrolyzer design, are discussed. Finally, current challenges and future prospects for the industrialization of seawater electrolysis are proposed and discussed. It is expected that this review provides new insights for large‐scale seawater‐based hydrogen production in the future.
OH‐Induced Surface Reconstitution in Single Atoms and Clusters Integrated Electrocatalysts for Self‐Adaptive Oxygen Electrocatalysis
Authors: Qi Jiawei , Yu Litao , Gan He , Li Huan , Guo Songde , Wang Dun , Chen Zilong , Zhao Chunming , Han Cuiping , Cheng Hui‐Ming 
Published: August 2024

AbstractThe integration of atom clusters and single atoms into a unified system represents a desirable approach for attaining enhanced catalytic performance. Nonetheless, the controllable synthesis of a single‐atom and nanocluster integrated system (SA‐NC) faces considerable challenges, and the mechanisms underlying the catalytic activity remain poorly understood. In this research, a cobalt‐based catalyst containing both coordinatively unsaturated single‐atom (CoN3) and small nanoclusters (Co@SA‐NC) is synthesized. The Co@SA‐NC not only facilitates charge and mass transfer due to the interconnected long‐range micromorphology, thus endowing efficient oxygen electrocatalytic reaction (ORR/OER), but also undergoes surface reconfiguration upon OH adsorption at high potentials in alkaline ORR/OER conditions. More appealingly, this OH‐involved reconfigured adaptive structure promotes optimization of energy barriers owing to the dynamic regulation from the bridged OH between Co single‐atom and cluster in the whole reaction process. Specific to the application metrics, a zinc–air battery assembled using the Co@SA‐NC catalyst exhibit targeted power density enhancement with 270 mW cm−2 in an alkaline medium. This work offers an effective insight into the study of SA‐NC catalytic reaction pathways for efficient ORR/OER catalysis.
Molecular Engineering of Multivariate Porous Aromatic Frameworks for Recovery of Dispersed Uranium Resources
Authors: Ma Yue , Liu Lu , Zhao Shilei , Xu Xiaozhao , Wang Yue , Zhang Yilei , Rong Huazhen , Yuan Yihui , Wang Ning 
Published: August 2024

AbstractUranium plays an indispensable role in the sustainable development of nuclear industry, and the recovery of uranium from nuclear wastewater is one way to solve the shortage of uranium resources. However, the recovery of uranium resources from nuclear wastewater remains a challenge due to the interfere of coexisting ions. Herein, ratios of the adsorption group and photocatalytic enrichment group are well‐designed and controllably assembled into the porous aromatic frameworks (PAFs) using molecular engineering strategy to realize high uranium recovery efficiency and high resistance to interfering ions. The optimally coordinated multivariate PAF material PAF‐AN2T8‐AO exhibits bifunctions of adsorption and photocatalytic enrichment and thus, achieves high enrichment selectivity and high uranium recovery efficiency of 99% under simulated sunlight irradiation. Compared to PAFs with only adsorption group or photocatalytic group, the uranium recovery capacity of the optimized PAF is enhanced by 1.2 times and 2.3 times, respectively. Mechanistic studies reveal that the product of photocatalytic uranium on PAF‐AN2T8‐AO is air‐stabilized solid crystal metastudtite ((UO2)O2∙2H2O). This work provides a guiding method for designing adsorption‐photocatalytic bifunctional materials and proposes a more environmentally adaptable strategy for dispersed uranium resource recovery.
Uniaxial Strain Engineering of Anisotropic Phonon in Few‐Layer Violet Phosphorus with High Stretchability for Polarized Sensitive Flexible Photodetector
Authors: Shang Conghui , Wang Weiwei , Zhang Jianbin , Zhao Yi , Li Jiaxuan , Chen Liangqiang , Jia Guohui , Zhou Nan , Liu Ge , Hui Mantang , Huang Hongyang , Zhang Lihui , Dong Guangzhi , Zhang Jinying , Xu Hua , Li Xiaobo , Yang Rusen 
Published: August 2024

AbstractThe manifestation of mechanical phenomena in quantum materials at the macroscopic level is intricately linked to pronounced electron‐electron interactions within their lattices, a relationship that becomes especially evident in low‐dimensional materials. Violet phosphorous (VP), a nascent 2D material distinguished by its unique vertically aligned tubular structures, has garnered considerable attention owing to its layer‐dependent electronic bandgap, exceptional carrier mobility, and robust air stability. Herein, a comprehensive exploration of the phonon modes exhibited by few‐layer VP through an integrated experimental‐theoretical approach, focusing on the modulation of their Raman response under the uniaxial strain along a‐axis, b‐axis, and tube direction, respectively, is undertaken. Density functional theory calculations highlight when strain is applied along the a‐ or b‐axis direction, the strain is predominantly mitigated through tube rotational adaptations instead of the change of bond length and bond angle, culminating in a pronounced anisotropic Raman response. Moreover, the strain engineering can effectively optimize the photoelectric response performance of VP, including increase the responsivity ≈2500% and elevate the anisotropic ratio from 2.26 to 3.38. This investigation not only confirms the superior stretchability and impact resistance properties of cross‐structured VP but also establishes the groundwork for exploring the strain‐induced anisotropic optoelectric properties to VP.
Interface Collaborative Strategy for High Mobility Organic Single‐Crystal Field‐Effect Transistors with Ideal Current–Voltage Curves
Authors: Ren Jianzhou , Rong Bokun , Zheng Lei , Hu Yongxu , Wang Yuchan , Wang Zhongwu , Chen Xiaosong , Zhang Kailiang , Li Liqiang , Hu Wenping 
Published: August 2024

AbstractThe key roles of electrode/semiconductor and semiconductor/dielectric interfaces play in the ideality of organic field‐effect transistors (OFETs) by traditional device preparation technologies are not yet fully understood, which severely limits progress in the design of molecules, the understanding of transport mechanisms, and the circuit applications of OFETs. Herein, at a quantitative level, the origin of nonideal current–voltage (I–V) curves and possibly overestimated mobility in single‐crystal OFETs is revealed, including contact resistance (Rc), charge trapping, and scattering at interfaces of devices. Impressively, an efficient interface collaborative strategy, which consists of transferred “doped” electrodes with tunable contact “doping” localized regions at the source‐drain contacts and polymer‐modified SiO2 with suitable surface polarity (γsp) is further demonstrated that have great advantages in the construction of ideal high mobility devices. Also, an interesting double‐edged sword effect of γsp of dielectric on the ideality of OFETs is observed. The dielectric with a lower γsp can result in higher mobility, while too low γsp would degrade the device ideality due to significant effect of charge scattering. The findings not only provide new perspectives and strategies to construct ideal OFETs but also offer useful guidance to correctly evaluate organic semiconductor materials.
A Robust Phosphonate‐Based Hydrogen‐Bonded Organic Framework Birefringent Crystal
Authors: Sun Yayong , Li Yanqiang , Song Xianyu , Zhao Sangen , Zhou Tianhua , Zhang Jian 
Published: August 2024

AbstractBirefringent crystals as an important optical anisotropic material play a crucial role in modulating the polarization state of light. To date, most birefringent crystals are purely inorganic compounds with small birefringence. Developing large birefringent crystals remains a great challenge primarily because of the absence of tunable anisotropic structural units for inorganic materials. Herein, a hydrogen‐bonding self‐assembly strategy is reported to construct a robust hydrogen‐bonded organic framework (HOF, namely m‐H3L) birefringent crystal, which consists of π‐conjugated benzene rings and tetrahedral phosphonate groups interconnected via multiple H‐bonding interactions. Interestingly, the birefringence is as large as ∆n = 0.17@550 nm and catches up with those of commercial birefringent crystals. A combination of theoretical calculation and single‐crystal structural analyses reveals that the H‐bonding interactions control the dihedral angle of π‐conjugated benzene rings and the smaller the dihedral angle, the greater the birefringence. This discovery opens the door for the tunable HOFs to be used as a promising new class of birefringence materials.
Construction of Spirocyclic Compounds via Electrochemical Intramolecular Dearomatization of Benzene Derivatives
Authors: Zhang Wen‐Yun , Zhu Long‐Hao , Cheng Yuan‐Zheng , You Shu‐Li 
Published: August 2024

AbstractThe spirocyclic framework is found in many natural products, some of which are biologically active. However, It remains a challenge to develop environmentally friendly and atom‐economic synthetic methods. Herein, we report an intramolecular dearomatization reaction of benzene derivatives enabled by electrochemistry‐mediated two successive single‐electron‐transfer (SET) processes, providing an alternative method for the rapid construction of spirocyclic skeletons without using sacrificial reagents. A series of cyclohexadiene products were obtained in 25–81% yields. Furthermore, a proposed mechanism involving a sequential electron transfer event was supported by cyclic voltammetry experiments. This strategy features transition‐metal‐free conditions and easy handling, which will greatly enhance its practical utility.
Exploring the Optoelectronic and Photovoltaic Characteristics of Lead‐Free Cs2TiBr6 Double Perovskite Solar Cells: A DFT and SCAPS‐1D Investigations
Authors: Hossain M. Khalid , Islam Sahjahan , Sakib M. Najmus , Uddin M. Shihab , Toki Gazi F. I. , Rubel Mirza H. K. , Nasrin Jahanara , Shahatha Sara H. , Mohammad M. R. , Alothman Asma A. , Raorane Chaitany Jayprakash , Haldhar Rajesh , Bencherif Hichem 
Published: August 2024

AbstractIn recent times, the remarkable advancements achieved in the field of perovskite solar cells (PSCs) have sparked significant research efforts aimed at enhancing their overall performance because of their exceptional optoelectronic properties. Due to the toxicity of lead (Pb), the emergence of Ti‐based (Cs2TiBr6) double‐halide PSCs is regarded as a good alternative to Pb‐based PSCs. Here, density functional theory (DFT) calculations are performed to examine the prospect of Cs2TiBr6 perovskite as a layer of absorber for photovoltaic cells (SCs). These computations looked at the material's structural, optical, and electrical characteristics. The density of states (DOS) results demonstrate strong conductivity, principally provided by the 4p states of Br, whilst Ti‐3d and Cs‐5p orbital electrons offer insignificant contributions. The electronic band structure discloses a direct band gap of 1.534 eV. The covalent connections that exist between Ti and Br atoms and the robust electronic charge density around the Ti atom both demonstrate a significant buildup of electronic charge along the 100 planes. The dielectric function and the coefficient of absorption have significance irrespective of lower energies because it is extremely valuable for solar energy applications. The UV absorption peaks of Cs2TiBr6 have a maximum of ≈15.51 eV and are magnified with photon energy up to 2.46 eV, indicating that it may have potential for solar applications. This work also investigated a good combination of the hole transport layer (HTL) and electron transport layer (ETL) with the Cs2TiBr6 absorber layer. AZnO, Nb2O5, LBSO, and Zn2SnO4 are executed as the ETLs, and MoO3, CuAlO2, MEH‐PPV, ZnTe, CNTS, GaAs, MoS2, PTAA, Cu2Te, Zn3P2 are considered as the HTLs to identify the best HTL/Cs2TiBr6/ETL combinations using the SCAPS‐1D numerical simulation. Among all configurations, ITO/LBSO/Cs2TiBr6/CNTS/Au is examined as the best‐optimized structure of Ti‐based PSC, with JSC of 26.63 mA cm−2, a VOC of 1.123 V, FF of 82.94%, and a power conversion efficiency of 24.82%. To validate the findings, PV parameters like the effect of generation rate, recombination rate, J−V, and Q‐E characteristics are evaluated. The effect of series and shunt resistance and structure working temperature are explored to observe the effect of these on PSC devices. The accomplished outcomes suggest that Cs2TiBr6 can be viewed as an optimistic material for PSCs for its higher stability and environment‐friendly characteristics.
Fully Conjugated Anthraquinone‐Quinoxaline Derivative Cathode Enabling a Superior Zn‐Ion Storage at Extremely Low Temperature −50 °C
Authors: Zhai Yunming , Ji Cheng , Wang Rui , Ma Quanwei , Zhang Longhai , Li Hongbao , Zhang Chaofeng , Zhang Qianyu 
Published: August 2024

AbstractSmall molecule organic materials have been considered promising candidates as cathodes in aqueous zinc‐ion batteries (AZIBs) because of their low cost, environmental friendliness, and sustainable production. However, the rapid capacity fading and sluggish kinetics restrict their practical applications, especially under extremely low temperatures (−50 °C). Here, by the condensation of hexaketocyclohexane octahydrate (HKCO) and 1, 2‐diaminoanthraquinone (DQ), a fully conjugated organic molecule, anthraquinone‐quinoxaline derivative (HATAN) is prepared. With the fully conjugated structure, HATAN possesses enhanced π‐electron delocalization and strong intermolecular interaction, which ensure superior electronic conductivity and physicochemical/electrochemical stability. Additionally, the introduction of multiple redox‐active sites (C═O and C═N) can increase the theoretical capacity of HATAN. Consequently, the HATAN cathode for AZIBs exhibits remarkable capacity, long lifespan, and high‐rate capability. Even at −50 C, an exceptional capacity of 75.4 mAh g−1 and 98% capacity retention over 1500 cycles can be preserved. This study presents valuable insights into the structure design of small molecule organic cathodes for advanced AZIBs which can efficiently operate at −50 °C.
Electrochemical and mechanical characterization of thermosets as fluorine‐free cathode binders for Li‐ion batteries
Authors: Pan Shihao , Tang Maureen H. , Alvarez Nicolas J. 
Published: August 2024

AbstractThis study demonstrates fluorine‐free cross‐linked (meth)acrylate polymers as alternatives to polyvinylidene fluoride (PVDF) in LiNi0.33Mn0.33Co0.33O2 (NMC111) cathodes. We determine the effects of thermal initiator content, polymer content, and curing environment for two polymer chemistries: a flexible acrylate polymer, and a stiff methacrylate polymer. Electrodes are manufactured and tested for final electrochemical performance and mechanical properties. The results show that the flexible acrylate polymer exhibits higher rate capability compared to the stiff methacrylate polymer because calendering fractures the brittle network of stiff polymer. Electrode adhesion to the current collector and cohesion between particles are found to be a strong function of thermal initiator ratio and oxygen inhibition. Furthermore, there exists an optimal binder concentration that maximizes rate capability performance. Under the right conditions, the two polymers exhibit comparable performance to PVDF electrodes. These results provide important implications for designing cross‐linked polymers as cathode binder alternatives to PVDF.
Tank formation transforms nitrogen metabolism of an epiphytic bromeliad and its phyllosphere bacteria
Authors: Stryker Jade , White Elizabeth , Díaz‐Almeyda Erika , Sidoti Brian , Oberle Brad 
Published: August 2024

AbstractPremiseUp to half of tropical forest plant species grow on other plants. Lacking access to soils, vascular epiphytes have unique adaptations for mineral nutrition. Among the most distinctive is the tank growth form of certain large bromeliads, which absorb nutrients that are cycled by complex microbial communities in water trapped among their overlapping leaf bases. However, tanks form only after years of growth by juvenile plants, which must acquire nutrients differently. Understanding how nutrient dynamics change during tank bromeliad development can provide key insights into the role of microorganisms in the maintenance of tropical forest biodiversity.MethodsWe evaluated variations in plant morphology, growth, foliar nitrogen physiology, and phyllosphere bacterial communities along a size gradient spanning the transition to tank formation in the threatened species Tillandsia utriculata.ResultsSequential morphological and growth phases coincided with the transition to tank formation when the longest leaf on plants was between 14 and 19 cm. Before this point, foliar ammonium concentrations were very high, but after, leaf segments absorbed significantly more nitrate. Leaf‐surface bacterial communities tracked ontogenetic changes in plant morphology and nitrogen metabolism, with less‐diverse communities in tankless plants distinguished by a high proportion of taxa implicated in ureolysis, nitrogen fixation, and methanotrophy, whereas nitrate reduction characterized communities on individuals that could form a tank.ConclusionsCoupled changes in plant morphology, physiology, and microbiome function facilitate the transition between alternative nutritional modes in tank bromeliads. Comparing bromeliads across life stages and habitats may illuminate how nitrogen‐use varies across scales.
Azaacene Diradicals Based on Non‐Kekulé Meta‐Quinodimethane with Large Two‐Photon Cross‐Sections in the Infrared Spectral Region
Authors: Fuchs Kathleen , Oberhof Nils , Sauter Gabriel , Pollien Audrey , Brödner Kerstin , Rominger Frank , Freudenberg Jan , Dreuw Andreas , Tegeder Petra , Bunz Uwe H. F. 
Published: August 2024

AbstractNon‐Kekulé quinoidal azaacences m‐A (1 a,b) were synthesized and compared to their para‐ and ortho‐quinodimethane analogues. m‐A display high diradical characters (1 b: y0 = 0.88) due to their meta‐quinodimethane (m‐QDM) topology. Electron paramagnetic, nuclear magnetic resonance spectroscopies and supraquantum interference device measurements in combination with quantum‐chemical calculations revealed singlet ground states for m‐A with singlet‐triplet gaps ΔEST (0.13–0.25 kcal mol−1) and thermally populated triplet states. These non‐Kekulé structures are over all void of zwitterionic character and possess record high two‐photon absorption cross sections over a broad spectral range in the near‐infrared.