bluuebunny/crossref_metadata_2025_split huggingface dataset:
Elucidating Morphology‐Mobility Relationships of Organic Thin Films Through Transfer Learning‐Assisted Multiscale Simulation
Authors: Tan Tianhao , Duan Lian , Wang Dong 
Published: January 2024

AbstractUnderstanding the relationship between morphology and charge transport capability in organic thin films is vital for advancements in organic electronics. However, accurately predicting charge mobility in these films is challenging due to the extensive evaluations of transfer integral required. To address this challenge, transfer learning techniques are employed to develop machine learning models capable of efficiently and accurately calculating transfer integrals in organic thin films with grain boundaries and polymorphs. Through machine learning‐assisted multiscale simulations of charge transport, the impact of solution shearing conditions is investigated on the morphology and mobility of organic thin films. The findings reveal that shearing‐induced molecular orientation and pre‐aggregation have a significant influence on film morphology, and a moderate shearing speed combined with a suitable solvent promotes the formation of extended transport networks, leading to higher mobility. The utilization of transfer learning‐accelerated simulation techniques opens up new possibilities for exploring the relationship between solution‐processing conditions, morphology, and charge transport properties of organic thin films. This research provides valuable insights that can be applied to optimize solution‐processing techniques in organic electronics.
A Hierarchical Energy Dissipated Structure Enabled Strong, Ultra‐Tough, and Sustainable Adhesives
Authors: Fu Yubing , Chen Song , Chen Xinyu , Zheng Haixun , Yan Xueling , Liu Zelin , Wang Mengtao , Liu Lan 
Published: January 2024

AbstractSustainable adhesives with simultaneous high strength and excellent ductility are important but still challenging. Here, an epoxy adhesive with simultaneously strong, tough, and sustainable features by designing a new hierarchical energy‐dissipated cross‐linking structure is reported: an annular structure containing quadruple internal B─N coordination boronic esters (AQBN). Under small strain, the AQBN structure is rigid to enhance the tensile strength of the adhesive. With medium strain applied, its non‐coplanar ring and internal quadruple B─N coordination can orderly open, providing mechanical energy dissipation and excellent ductility. Therefore, this multilevel structure can endow epoxy adhesives with both high strength and toughness. Besides, the rapid dynamic exchange and internal B─N coordination in boronic esters enable the adhesives to have good sustainability and environmental tolerance, respectively. As a result, the epoxy adhesives exhibit simultaneous high adhesive strength (18.5 MPa), outstanding toughness (work of debonding of 29692 N m−1), good chemical/physical recyclability, and excellent environmental reliability (humidity, water, high/ultralow temperature, and organic solvents). This work provides a new strategy for balancing the strength, toughness, and sustainability of adhesives.
Regulating Lithium Nucleation at the Electrolyte/Electrode Interface in Lithium Metal Batteries
Authors: Lin Liang , Zheng Hongfei , Luo Qing , Lin Jie , Wang Laisen , Xie Qingshui , Peng Dong‐Liang , Lu Jun 
Published: January 2024

AbstractLithium (Li) metal has emerged as a viable alternative anode material to address the current energy density shortfalls in Li batteries. However, its integration into widespread implementation remains somewhat constrained due to the substandard reversibility issues and safety concerns arising from erratic Li deposition. To effectively tackle these obstacles, considerable endeavors have been exerted to modulate the morphology of Li deposition. Nevertheless, it is exceedingly challenging for Li nuclei that tend to dendritic growth thermodynamically to transform into dense Li morphologies during their growth process. Therefore, it is crucial to understand what influences the formation process of Li nuclei and how to improve the state of Li nuclei. Herein, Li nucleation mechanisms involving mass transport across the solid electrolyte interface from electrolyte to electrode and electrode interfacial reactions are elucidated. Inspired by the understanding of Li nucleation, the corresponding design principles, including enhancing and homogenizing mass transport, stabilizing solid electrolyte interface film, and regulating surface interaction/selection, are summarized for optimizing Li nucleation and further inducing dendrite‐free Li deposition. In light of the competition among these design principles, a perspective on the existing challenges and opportunities for further promoting the application of Li metal batteries is proposed.
Mechanics‐Resilient HA/SIS‐Based Composite Scaffolds with ROS‐Scavenging and Bacteria‐Resistant Capacity to Address Infected Bone Regeneration
Authors: Song Zelong , Yu Haichao , Hou Linhao , Dong Yuan , Hu Miaomiao , Wei Pengfei , Wang Wenchao , Qian Dingfei , Cao Shiqi , Zheng Zhirong , Xu Zhaoning , Zhao Bo , Huang Yiqian , Jing Wei , Zhang Xuesong 
Published: January 2024

AbstractTo address and regenerate infected bone defects complicated by issues such as inflammation and bone resorption, and to promote bone regeneration, this study focuses on the development of a composite scaffold with reactive oxygen species (ROS)‐scavenging and bacteria‐resistant properties. The composite scaffold integrates a self‐assembled small intestinal submucosa (SIS) hydrogel with pre‐adsorbed hydroxyapatite (HA) particles and tannic acid (TA), demonstrating distinctive mechanical resilience and porous structures, suitable for filling irregular cavities and facilitating cell infiltration, while exhibiting a broad‐spectrum of antibacterial efficacy and robust ROS‐scavenging capacity for tissue regeneration. RNA‐sequencing analysis indicates the underlying mechanism revealing the disrupting of arginine and alanine amino acid biosynthesis. Furthermore, the composite scaffold demonstrates excellent cytocompatibility, with cell viability exceeding 70%. Remarkably, it demonstrates exceptional anti‐inflammatory performances (≈5‐fold to the control). In an infected bone defect model, the composite scaffold facilitates superior bone regeneration, being ≈5‐fold greater than the control, while maintaining a conducive environment for cell adhesion and infiltration without scaffold collapse. This multifunctional composite scaffold emerges as a promising candidate for combating infections in bone regeneration, showcasing its potential in addressing complex bone‐related challenges.
Multiscale Modeling of Magnetoelectric Nanoparticles for the Analysis of Spatially Selective Neural Stimulation
Authors: Kumari Prachi , Wunderlich Hannah , Milojkovic Aleksandra , López Jorge Estudillo , Fossati Arianna , Jahanshahi Ali , Kozielski Kristen 
Published: January 2024

AbstractThe growing field of nanoscale neural stimulators offers a potential alternative to larger scale electrodes for brain stimulation. Nanoelectrodes made of magnetoelectric nanoparticles (MENPs) can provide an alternative to invasive electrodes for brain stimulation via magnetic‐to‐electric signal transduction. However, the magnetoelectric effect is a complex phenomenon and challenging to probe experimentally. Consequently, quantifying the stimulation voltage provided by MENPs is difficult, hindering precise regulation and control of neural stimulation and limiting their practical implementation as wireless nanoelectrodes. The work herein develops an approach to determine the stimulation voltage for MENPs in a finite element analysis (FEA) model. This model is informed by atomistic material properties from ab initio Density Functional Theory (DFT) calculations and supplemented by experimentally obtainable nanoscale parameters. This process overcomes the need for experimentally inaccessible characteristics for magnetoelectricity, and offers insights into the effect of the more manageable variables, such as the driving magnetic field. The model's voltage is compared to in vivo experimental data to assess its validity. With this, a predictable and controllable stimulation is simulated by MENPs, computationally substantiating their spatial selectivity. This work proposes a generalizable and accessible method for evaluating the stimulation capability of magnetoelectric nanostructures, facilitating their realization as wireless neural stimulators in the future.
Intense THz Generation with New Organic NLO Crystal NMBA
Authors: Ludlow Daisy J.H. , Palmer Bruce Wayne H. , Green Natalie K. , Ho Sin‐Hang Enoch , Wayment Coriantumr Z. , Kelleher Brenan M. , Barlow Connor D. , Rollans Olivia N. , Hunter Brittan P. , Rader Claire , Lutz Matthew J. , Manwaring Tanner , Smith Stacey J. , Michaelis David J. , Johnson Jeremy A. 
Published: January 2024

AbstractLarge crystal growth and characterization of the optical and terahertz (THz) properties of organic nonlinear optical (NLO) crystal NMBA (4‐Nitro‐4′‐methylbenzylidene aniline) is presented. The reported method of crystal growth consistently produces high‐quality single crystals. The THz generation efficiency and optical properties of NMBA to other THz generation crystals including BNA and MNA are compared. The low THz absorptions that make NMBA an ideal source for THz time‐domain spectroscopy are highlighted.
Hybrid Printed Rigidity‐Programmable Substrate/Liquid Metal 3D Circuits Toward Stretchable Electronics
Authors: Liu Yan , Chen Xing , Jin Yuan , Zhang Aibing , Zhang Minghua , Hua Licheng , Du Jianke , Li Guangyong 
Published: January 2024

AbstractStretchable electronics have the unique capability of 3D (three dimensional) deformation, overcoming the brittleness of traditional inorganic electronics. However, during large deformations, different scale strains between the rigid and stretchable components lead to mismatch, causing interconnect failures. Therefore, the development of the rigidity‐programmable substrate with effective strain shielding capabilities has become a research hotspot. Furthermore, the exponential growth in electronic density presents challenges in the circuit design of stretchable electronics. The urgent need is to develop highly integrated stretchable electronic systems. In this study, a highly integrated stretchable pulse sensor with effective strain shielding capabilities using hybrid 3D printing technology is developed, which comprises electronic chips, a rigidity‐programmable substrate/encapsulation layer printed by using PSC (polydimethylsiloxane/silica‐nanoparticles composite)‐based ink, and LM (liquid metal)‐based 3D circuits. First, the PSC‐based ink is optimized to enhance the strain shielding effectiveness of the rigidity‐programmable substrate. Meanwhile, 3D printing parameters are optimized to achieve high printing precision with minimum line widths below 100 µm. The resulting stretchable pulse sensor demonstrated good mechanical and electrical stability under complex 3D deformations, including bending, twisting, and stretching. The PSC region strain of the sensor is only ≈2% when the global strain is up to ≈65%, which exhibited effective strain shielding capabilities.
In Situ Active Site Refreshing of Electro‐Catalytic Materials for Ultra‐Durable Hydrogen Evolution at Elevated Current Density
Authors: Li Qin , Chen Chang , Luo Wenshu , Yu Xu , Chang Ziwei , Kong Fantao , Zhu Libo , Huang Yifan , Tian Han , Cui Xiangzhi , Shi Jianlin 
Published: January 2024

AbstractEnhancing the durability of catalysts is of critical significance to industrialize green hydrogen production. Herein, a novel active site in situ refreshing strategy is proposed and demonstrated to fabricate highly active and ultra‐durable hydrogen evolution reaction (HER) electro‐catalytic material by HER activation. Briefly, a composite catalytic material is synthesized, which features Ni(PO3)2 active sites being embedded inside the amorphous Mo compound matrix (named NiMoO‐P). The Mo compound matrix undergoes gradual dissolution during HER followed by a dynamic equilibrium between the dissolution and deposition of the amorphous matrix. This process promotes the continuous exposure of insoluble Ni(PO3)2 and Ni2P partially converted from Ni (PO3) 2 in situ on the surface during HER activation. Thus, activated catalyst exhibits excellent HER performance featuring an extremely high current density of 1500 mA cm−2 at a rather low overpotential of 340 mV, and more attractively, an ultra‐long durability for hydrogen evolution for at least 1000 h at an industrial‐applicable current density of 900 mA cm−2. The mechanisms for the especially high HER performance are attributed to the exposure and continuous refreshing of Ni(PO3)2 and the in situ formed Ni2P during the HER process based on the DFT calculations and quasi‐in situ Raman spectroscopic monitoring.
Engineering intelligent chiral silver cluster‐assembled materials for temperature‐triggered dynamic circularly polarized luminescence
Authors: Wang Jia‐Yin , Yuan Jia‐Wang , Liu Xue‐Mei , Liu Ying‐Jie , Bai Feng , Dong Xi‐Yan , Zang Shuang‐Quan 
Published: January 2024

AbstractThe development of stimuli‐responsive circularly polarized luminescence (CPL) materials is quite attractive but challenging. Here, a pair of atomically precise enantiomers R/S‐Ag20 nanoclusters has been synthesized using chiral acid ligands. And then, stimuli‐responsive CPL materials were developed by assembling the chiral silver nanoclusters with an achiral bridging ligand. The atomically precise silver cluster‐assembled materials produce CPL with a dissymmetry factor (|glum|) of 1 × 10−3, through the high‐efficiency chiral induction process. More interestingly, the single CPL band at room temperature could quickly transform into highly separated dual CPL emissions at low temperature. This study provides a new strategy for the rational functionalization of chiral silver clusters in preparing cluster‐based CPL emitters and enriches the types of stimuli‐responsive CPL materials.
Magnetic resonance imaging of trickle flow
Authors: Fathiganjehlou Ali , Buist Kay A. , Peters E. A. J. F. (Frank) , de Graaf Larry A. H. J. , Kuipers J. A. M. (Hans) 
Published: January 2024

AbstractTrickle bed reactors (TBR) are widely used in the chemical industries. These reactors involve gas and liquid flow through a catalyst‐packed bed. For optimal TBR performance, it is crucial to achieve a uniform distribution of gas and liquid among the catalyst particles. However, in multitubular reactors with slender tubes, flow maldistribution near the tube walls is a common issue. Therefore, a comprehensive understanding of local phase and flow distribution is essential for designing and operating reactors with slender tubes. This article employs Magnetic Resonance Imaging (MRI) to characterize the three‐dimensional distribution of the two‐phase trickle flow within a slender tube. Three quantities are characterized: gas‐liquid‐solid distribution, particle wetting efficiency, and the flow field. Structure and flow MRI images are processed to calculate these quantities. Additionally, a novel postprocessing technique is introduced to determine the liquid distribution over individual particle surfaces. This distribution is determined at several axial and radial positions.
Development of Better Aptamers: Structured Library Approaches, Selection Methods, and Chemical Modifications
Authors: Brown Alex , Brill Jake , Amini Ryan , Nurmi Connor , Li Yingfu 
Published: January 2024

AbstractSystematic evolution of ligands by exponential enrichment (SELEX) has been used to discover thousands of aptamers since its development in 1990. Aptamers are short single‐stranded oligonucleotides capable of binding to targets with high specificity and selectivity through structural recognition. While aptamers offer advantages over other molecular recognition elements such as their ease of production, smaller size, extended shelf‐life, and lower immunogenicity, they have yet to show significant success in real‐world applications. By analyzing the importance of structured library designs, reviewing different SELEX methodologies, and the effects of chemical modifications, we provide a comprehensive overview on the production of aptamers for applications in drug delivery systems, therapeutics, diagnostics, and molecular imaging.
H* Species Regulation by Mn‐Co(OH)2 for Efficient Nitrate Electro‐reduction in Neutral Solution
Authors: Liang Shaozhen , Teng Xue , Xu Heng , Chen Lisong , Shi Jianlin 
Published: January 2024

AbstractDuring the electrocatalytic NO3− reduction reaction (NO3−RR) under neutral condition, the activation of H2O to generate H* and the inhibition of inter‐H* species binding, are critically important but remain challenging for suppressing the non‐desirable hydrogen evolution reaction (HER). Here, a Mn‐doped Co(OH)2 (named as Mn‐Co(OH)2) has been synthesized by in situ reconstruction in the electrolyte, which is able to dissociate H2O molecules but inhibits the binding of H* species between each other owing to the increased interatomic spacing by the Mn‐doping. The Mn‐Co(OH)2 electrocatalyst offers a faradaic efficiency (FE) of as high as 98.9±1.7% at −0.6 V vs. the reversible hydrogen electrode (RHE) and an energy efficiency (EE) of 49.90±1.03% for NH3 production by NO3−RR, which are among the highest of the recently reported state‐of‐the‐art catalysts in neutral electrolyte. Moreover, negligible degradation at −200 mA cm−2 has been found for at least 500 h, which is the longest catalytic durations ever reported. This work paves a novel approach for the design and synthesis of efficient NO3−RR electrocatalysts.
The osteology of Shuvosaurus inexpectatus, a shuvosaurid pseudosuchian from the Upper Triassic Post Quarry, Dockum Group of Texas, USA
Authors: Nesbitt Sterling J. , Chatterjee Sankar 
Published: January 2024

AbstractA vast array of pseudosuchian body plans evolved during the diversification of the group in the Triassic Period, but few can compare to the toothless, long‐necked, and bipedal shuvosaurids. Members of this clade possess theropod‐like character states mapped on top of more plesiomorphic pseudosuchian character states, complicating our understanding of the evolutionary history of the skeleton. One taxon in this clade, Shuvosaurus inexpectatus has been assigned to various theropod dinosaur groups based on a partial skull and referred material and its postcranium was assigned to a different taxon in Pseudosuchia. After the discovery of a skeleton of a shuvosaurid with a Shuvosaurus‐like skull and a pseudosuchian postcranial skeleton, it became clear Shuvosaurus inexpectatus was a pseudosuchian. Nevertheless, a number of questions have arisen about what skeletal elements belonged to Shuvosaurus inexpectatus, the identification of skull bones, and the resulting implication for pseudosuchian evolution. Here, we detail the anatomy of the skeleton Shuvosaurus inexpectatus through a critical lens, parse out the bones that belong to the taxon or those that clearly do not or may not belong to the taxon, rediagnose the taxon based on these revisions, and compare the taxon to other archosaurs. We find that Shuvosaurus inexpectatus possesses similar anatomy to other shuvosaurids but parts of the skeleton of the taxon clarifies the anatomy of the group given that they are preserved in Shuvosaurus inexpectatus but not in others. Shuvosaurus inexpectatus is represented by at least 14 individuals from the West Texas Post Quarry (Adamanian holochronozone) and all Shuvosaurus inexpectatus skeletal material from the locality pertains to skeletally immature individuals. All of the skeletons are missing most of the neural arches, ribs, and most of the forelimb. We only recognize Shuvosaurus inexpectatus from the Post Quarry and all other material assigned to the taxon previously is better assigned to the broader group Shuvosauridae.
Modulation of Interleukin‐23 Signaling With Guselkumab in Biologic‐Naive Patients Versus Tumor Necrosis Factor Inhibitor–Inadequate Responders With Active Psoriatic Arthritis
Authors: Siebert Stefan , Coates Laura C. , Schett Georg , Raychaudhuri Siba P. , Chen Warner , Gao Sheng , Seridi Loqmane , Chakravarty Soumya D. , Shawi May , Lavie Frederic , Sharaf Mohamed , Zimmermann Miriam , Kollmeier Alexa P. , Xu Xie L. , Rahman Proton , Mease Philip J. , Deodhar Atul 
Published: January 2024

ObjectiveWe assessed and compared immunologic differences and associations with clinical response to guselkumab, a fully human interleukin (IL)–23p19 subunit inhibitor, in participants with active psoriatic arthritis (PsA) who were biologic‐naive or had inadequate response to tumor necrosis factor inhibitors (TNFi‐IR).MethodsSerum biomarker levels at baseline and after treatment with guselkumab 100 mg every 8 weeks were compared between biologic‐naive (n = 251) and TNFi‐IR (n = 93) subgroups identified in the pooled DISCOVER‐1/DISCOVER‐2/COSMOS data set. Baseline biomarker levels determined by achievement of week 24 clinical responses (≥75%/90% improvement in Psoriasis Area and Severity Index [PASI 75/90], Investigator's Global Assessment [IGA] of psoriasis score 0/1 and ≥2‐point improvement], ≥20% improvement in American College of Rheumatology criteria [ACR20]) were compared between prior treatment subgroups.ResultsBaseline IL‐22, TNFα, and beta defensin‐2 (BD‐2) levels were significantly lower in biologic‐naive than in TNFi‐IR participants. With guselkumab, week 24 IL‐17A, IL‐17F, IL‐22, serum amyloid A, C‐reactive protein, IL‐6, and BD‐2 levels were significantly reduced from baseline in biologic‐naive and TNFi‐IR participants (≥1.4‐fold difference, nominal P < 0.05). Clinical responders to guselkumab exhibited significantly higher baseline levels of several biomarkers than nonresponders (IL‐17A, IL‐17F, BD‐2 in biologic‐naive PASI 90 responders; IL‐17A, BD‐2 in TNFi‐IR IGA 0/1 responders; IL‐22, BD‐2 in TNFi‐IR PASI 90 responders [nominal P < 0.05]) and trended higher in TNFi‐IR ACR20 responders.ConclusionGuselkumab modulates IL‐23 signaling and provides consistent pharmacodynamic effects in both biologic‐naive and TNFi‐IR PsA patients. Significantly elevated baseline IL‐22, TNFα, and BD‐2 levels and associations between baseline IL‐22, IL‐17A, and BD‐2 levels and skin responses to guselkumab suggest greater dysregulation of IL‐23/Th17 signaling in patients with TNFi‐IR.
Stochastic 3D Modeling of Nanostructured NVP/C Active Material Particles for Sodium‐Ion Batteries
Authors: Neumann Matthias , Philipp Tom , Häringer Marcel , Neusser Gregor , Binder Joachim R. , Kranz Christine 
Published: January 2024

AbstractA data‐driven modeling approach is presented to quantify the influence of morphology on effective properties in nanostructured sodium vanadium phosphate
/ carbon composites (NVP/C), which are used as cathode material in sodium‐ion batteries. This approach is based on the combination of advanced imaging techniques, experimental nanostructure characterization and stochastic modeling of the 3D nanostructure consisting of NVP, carbon and pores. By 3D imaging and subsequent post‐processing involving image segmentation, the spatial distribution of NVP is resolved in 3D, and the spatial distribution of carbon and pores is resolved in 2D. Based on this information, a parametric stochastic model, specifically a Pluri‐Gaussian model, is calibrated to the 3D morphology of the nanostructured NVP/C particles. Model validation is performed by comparing the nanostructure of simulated NVP/C composites with image data in terms of morphological descriptors which have not been used for model calibration. Finally, the stochastic model is used for predictive simulation to quantify the effect of varying the amount of carbon while keeping the amount of NVP constant. The presented methodology opens new possibilities for a ressource‐efficient optimization of the morphology of NVP/C particles by modeling and simulation.