bluuebunny/crossref_metadata_2025_split huggingface dataset:
Tunable Interlayer Interactions in Exfoliated 2D van der Waals Framework Fe(SCN)2(Pyrazine)2
Authors: McKenzie Jacob , Pennington Doran L. , Ericson Thomas , Cope Elana , Kaufman Aaron J. , Cozzolino Anthony F. , Johnson David C. , Kadota Kentaro , Hendon Christopher H. , Brozek Carl K. 
Published: September 2024

Abstract2D materials can be isolated as monolayer sheets when interlayer interactions involve weak van der Waals forces. These atomically thin structures enable novel topological physics and open chemical questions of how to tune the structure and properties of the sheets while maintaining them as isolated monolayers. Here, this work investigates 2D electroactive sheets that exfoliate in solution into colloidal nanosheets, but aggregate upon oxidation, giving rise to tunable interlayer charge transfer absorption and photoluminescence. This optical behavior resembles interlayer excitons, now intensely studied due to their long‐lived emission, but which remain difficult to tune through synthetic chemistry. Instead, the interlayer excitons of these framework sheets can be modulated through control of solvent, electrolyte, oxidation state, and the composition of the framework building blocks. Compared to other 2D materials, these framework sheets display the largest known interlayer binding strengths, attributable to specific orbital interactions between the sheets, and among the longest interlayer exciton lifetimes. Taken together, this study provides a microscopic basis for manipulating long‐range opto‐electronic behavior in van der Waals materials through molecular synthetic chemistry.
Additive‐Free Gelation of Graphene Oxide Dispersions via Mild Thermal Annealing: Implications for 3D Printing and Supercapacitor Applications
Authors: Kim Geon Woong , Lee Seonghyun , Kim Guksung , Lee Howon , Lee Kyu Tae , Kim So Youn 
Published: September 2024

AbstractHerein, a mild thermal annealing (MTA) process is presented for additive‐free gelation of graphene oxide (GO) dispersions. This process transitions the GO from a nematic liquid crystal phase to a random network structure, significantly enhancing its rheological properties by order of magnitude. This transition is facilitated by the diffusion of functional groups on the GO surface, which induces hydrophobic attractions, leading to a stable network structure. Employing rheo‐SAXS experiments, detailed insights are provided into the microstructural changes of GO gel under shear stress, establishing a direct correlation between its rheological behavior and microstructure. The distinctive properties of MTA‐processed inks are illustrated, seamlessly integrating with 3D printing, to yield a highly porous lattice structure that demonstrates promising potential as a supercapacitor electrode. The MTA process, an additive‐free approach to gelation, maintains the inherent dispersion properties of GO while offering scalability. Thus, this method brings significant economic and environmental advantages compared to conventional gelation techniques. The findings not only advance the fundamental understanding of 2D colloidal network gels but also increase the potential of GO for a wide range of applications, from gas and liquid absorbers to electrodes for energy storage and conversion, and biomedical fields.
Thiocarbonyl‐Directed Iridium‐Catalyzed C−H Silylation of Indoles and Pyrroles with Hydrosilanes
Authors: Cheng Yi , Zhan Jingyi , Wang Lei , Teng Houyun , Xu Li‐Wen , Yang Lei 
Published: September 2024

AbstractHerein, hydrogen‐acceptor‐free C2‐selective iridium‐catalyzed C−H silylation of indoles and pyrroles with hydrosilanes via C(sp2)−H bond activation to generate the desired silylated products is presented. The developed protocol allows for the C−H silylation of a wide range of functionalized indoles with monohydrosilanes under iridium catalysis. Significantly, this process represents a rare silylation of C−H bonds using S‐directing groups.
Simultaneous Triboelectric and Mechanoluminescence Sensing Toward Self‐Powered Applications
Authors: Hajra Sugato , Panda Swati , Song Seongkyu , Song Heewon , Panigrahi Basanta Kumar , Jeong Soon Moon , Mishra Yogendra Kumar , Kim Hoe Joon 
Published: September 2024

AbstractSimultaneous phenomena of triboelectricity and mechanoluminescence (ML) acquire vital insights into the mechanics of charge separation and recombination, as well as the relationship between mechanical stress and light emission. In the present work, polydimethylsiloxane (PDMS) and ZnS:Cu particle‐based composites are fabricated, which have good ML characteristics and can generate electricity via contact electrification. ML, in conjunction with a triboelectric nanogenerator (TENG), contributes by producing power from mechanical operations while also giving vital visual input in the form of light emission. This dual capability improves user awareness and efficiency in a variety of applications, making mechanical systems and wearable devices easier to monitor and optimize. To accomplish this, a single‐electrode mode silver (Ag) nanowires embedded PDMS‐ZnS: Cu‐based TENG device is developed and achieved an electrical output of 60 V, 395 nA, and 15 nC by using a linear motor. Furthermore, the combined ML and TENG device is employed in various cases of safety monitoring. This integration provides self‐powered devices that detect mechanical stress, delivering real‐time warnings and illumination signals for increased safety and communication in demanding conditions such as SOS signaling, underwater driving, deep mining, and sports.
Mucoadhesive Itraconazole Nanocrystals With Precise Control of Surface Charge Incorporated to Chitosan Films for Buccal Drug Delivery
Authors: Zhang Chunyang , Lopez‐Vidal Lucia , Wang Jiawen , Himawan Achmad , Donnelly Ryan F. , Paredes Alejandro J. 
Published: September 2024

AbstractDrug delivery to mucosal tissues presents considerable challenges related to the complex nature of the mucus layer protecting such tissues. This aggravates when delivering hydrophobic drugs, often requiring incorporation of drugs to nanoparticles and use of mucoadhesive systems. This paper aimed to develop an antifungal chitosan (CHI)‐based film loading itraconazole (ITZ) nanocrystals (NCs) with precisely controlled surface charge for enhanced mucoadhesion. Cationic and anionic ITZ NCs are prepared using wet media milling with mean particle sizes and zeta potentials of 226.9 ± 1.4 nm and 234.0 ± 2.90 nm, and +15.4 ± 2.8 mV and −16.2 ± 1.3 mV, for the cationic and anionic NCs, respectively. Cationic ITZ‐NCs exhibits a higher affinity to mucin particles. NCs‐loaded films showed stronger mechanical properties and adhesiveness compared with ITZ powder‐loaded films. Physicochemical analysis reveals that crystalline properties of the ITZ are preserved, with no drug‐excipients interaction. A significantly higher amount of ITZ mucosal deposition is obtained from films containing NCs (1360.23 ± 718.73 µg cm−2) compared with that from films containing ITZ powder (58.83 ± 37.45 µg cm−2). This work demonstrates the feasibility of tailoring the NCs surface, with the resultant systems showing potential for the management of fungal infections in mucosal tissues.
Miniaturized Modular Click Chemistry‐enabled Rapid Discovery of Unique SARS‐CoV‐2 Mpro Inhibitors With Robust Potency and Drug‐like Profile
Authors: Yang Mianling , Lee Myoung Kyu , Gao Shenghua , Song Letian , Jang Hye‐Yeon , Jo Inseong , Yang Chun‐Chiao , Sylvester Katharina , Ko Chunkyu , Wang Shuo , Ye Bing , Tang Kai , Li Junyi , Gu Manyu , Müller Christa E. , Sträter Norbert , Liu Xinyong , Kim Meehyein , Zhan Peng 
Published: September 2024

AbstractThe COVID‐19 pandemic has required an expeditious advancement of innovative antiviral drugs. In this study, focused compound libraries are synthesized in 96‐ well plates utilizing modular click chemistry to rapidly discover potent inhibitors targeting the main protease (Mpro) of SARS‐CoV‐2. Subsequent direct biological screening identifies novel 1,2,3‐triazole derivatives as robust Mpro inhibitors with high anti‐SARS‐CoV‐2 activity. Notably, C5N17B demonstrates sub‐micromolar Mpro inhibitory potency (IC50 = 0.12 µM) and excellent antiviral activity in Calu‐3 cells determined in an immunofluorescence‐based antiviral assay (EC50 = 0.078 µM, no cytotoxicity: CC50 > 100 µM). C5N17B shows superior potency to nirmatrelvir (EC50 = 1.95 µM) and similar efficacy to ensitrelvir (EC50 = 0.11 µM). Importantly, this compound displays high antiviral activities against several SARS‐CoV‐2 variants (Gamma, Delta, and Omicron, EC50 = 0.13 – 0.26 µM) and HCoV‐OC43, indicating its broad‐spectrum antiviral activity. It is worthy that C5N17B retains antiviral activity against nirmatrelvir‐resistant strains with T21I/E166V and L50F/E166V mutations in Mpro (EC50 = 0.26 and 0.15 µM, respectively). Furthermore, C5N17B displays favorable pharmacokinetic properties. Crystallography studies reveal a unique, non‐covalent multi‐site binding mode. In conclusion, these findings substantiate the potential of C5N17B as an up‐and‐coming drug candidate targeting SARS‐CoV‐2 Mpro for clinical therapy.
A CFD‐PBM‐ANN framework to simulate the liquid–liquid two‐phase flow in a pulsed column
Authors: Wang Bo , Ma Siyuan , Zhou Han , Zheng Qiang , Lan Wenjie , Jing Shan , Li Shaowei 
Published: September 2024

AbstractCFD‐PBM numerical simulation is a powerful tool in the research of droplet swarm behavior. In this work, an artificial neural network (ANN) based droplet breakage frequency function is established based on the directly measured data from our previous studies. Then, the weights and biases of ANN are embedded into the CFD‐PBM code in the form of matrices and vectors. For the first time, a CFD‐PBM‐ANN simulation framework is established. Simulation results are in good agreement with the experimental data under different operation conditions. The cumulative droplet size distribution decreases with the increase of interfacial tension and pulse intensity. It is also found by the simulation that the droplet breakage frequency is relatively high at the edge of disc and doughnut plate, which is accordant with the distribution of turbulent energy dissipation and velocity gradient.
VOF‐DEM numerical study of mesoscale bubble dynamics in the gas‐liquid‐solid three‐phase flow system
Authors: Yu Hongshi , Yang Shiliang , Wang Hua 
Published: September 2024

AbstractMesoscale bubble dynamics play a critical role in governing the overall performance of gas‐liquid‐solid systems. In this study, the volume of fluid method coupled with a discrete element method is utilized to scrutinize the mesoscale bubble dynamics within a gas‐liquid‐solid system featuring a dense particle bed. The results reveal that the squeezing effect of the particle bed induces a bubble pairs regime, which causes the bubble collision, coalescence and breakup, thereby generating daughter bubbles. Additionally, the combined influence of large size, flattened shape, off‐center collisions and the exists of particles facilitate bubble wakes to transform from closed into asymmetrical open patterns, further causing particles released from bubble wakes. Finally, the high‐speed region is predominantly confined to the bubble wake area, resulting in a diminished overall stirring capability compared with two‐phase system. The insights obtained from this study shed valuable light on bubble behaviors within gas‐liquid‐solid systems, offering implications for further study in this field.
Pd/IPrBIDEA‐Catalyzed Synthesis of Pyrroles via Cascade C−C/C−F Cleavage/Annulation of gem‐Difluorocyclopropanes
Authors: Su Junqi , Qian Huijun , Wen Guangyong , Hu Meng‐Yang , Lv Leiyang , Li Zhiping 
Published: September 2024

AbstractA regioselective cascade C−C/C−F cleavage/annulation of gem‐F2CPs with enaminones catalyzed by Pd/IPrBIDEA is reported. The NHC ligand IPrBIDEA plays a pivotal role in enhancing the reaction efficiency. With this protocol, a variety of fully substituted pyrroles were obtained in good to excellent yields. Furthermore, this approach facilitates the modification of some bioactive scaffolds.
MEDI1814 selectively reduces free Aβ42 in cerebrospinal fluid of non‐clinical species and Alzheimer's disease patients
Authors: Lloyd Christopher , Freskgård Per‐Ola , Newton Philip , Lowne David , Nickson Adrian , Bogstedt Anna , Eketjäll Susanna , Höglund Kina , Gustavsson Susanne , Welsh Fraser , Chessell Tharani , McFarlane Mary , Bhat Ratan V. , Turner Richard , Perkinton Michael S. , Santisteban Valencia Zulma , Lindqvist Eva , Pomfret Michael , Dudley Amanda D. , Vaughan Tristan J. , Groves Maria T. , Natanegara Fanni , Feng Yingdong , Sims John R. , Proctor Nicholas Kyle , Dage Jeffrey L. , Shering Craig , Tan Keith , Ostenfeld Thor , Billinton Andy , Chessell Iain P. 
Published: September 2024

AbstractINTRODUCTIONSmall molecules and antibodies are being developed to lower amyloid beta (Aβ) peptides.METHODSWe describe MEDI1814, a fully human high‐affinity monoclonal antibody selective for Aβ42, the pathogenic self‐aggregating species of Aβ.RESULTSMEDI1814 reduces free Aβ42 without impacting Aβ40 in the cerebrospinal fluid of rats and cynomolgus monkeys after systemic administration. MEDI1814 administration to patients with Alzheimer's disease (AD; n = 57) in single or repeat doses up to 1800 mg intravenously or 200 mg subcutaneously was associated with a favorable safety and tolerability profile. No cases of amyloid‐related imaging abnormalities were observed. Predictable dose‐proportional changes in serum exposures for MEDI1814 were observed across cohorts. Cerebrospinal fluid (CSF) analysis demonstrated central nervous system penetration of MEDI1814. Pharmacodynamic data showed dose‐dependent suppression of free Aβ42, increases in total (bound and free) Aβ42, but no change in total Aβ40 in CSF across doses.DISCUSSIONMEDI1814 offers a differentiated approach to impacting Aβ in AD via selective reduction of free Aβ42.
Self‐Organized Patterns in Non‐Reciprocal Active Droplet Systems
Authors: Liu Yutong , Kailasham R. , Moerman Pepijn G. , Khair Aditya S. , Zarzar Lauren D. 
Published: September 2024

AbstractNon‐equilibrium patterns are widespread in nature and often arise from the self‐organization of constituents through nonreciprocal chemotactic interactions. In this study, we demonstrate how active oil‐in‐water droplet mixtures with predator‐prey interactions can result in a variety of self‐organized patterns. By manipulating physical parameters, the droplet diameter ratio and number ratio, we identify distinct classes of patterns within a binary droplet system, rationalize the pattern formation, and quantify motilities. Experimental results are recapitulated in numerical simulations using a minimal computational model that solely incorporates chemotactic interactions and steric repulsion among the constituents. The time evolution of the patterns is investigated and chemically explained. We also investigate how patterns vary with differing interaction strength by altering surfactant composition. Leveraging insights from the binary droplet system, the framework is extended to a ternary droplet mixture composed of multiple chasing droplet pairs to create chemically directed hierarchical organization. Our findings demonstrate how rationalizable, self‐organized patterns can be programmed in a chemically minimal system and provide the basis for exploration of emergent organization and higher order complexity in active colloids.
γ‐Ray Driven Aqueous‐Phase Methane Conversions into Complex Molecules up to Glycine
Authors: Fang Fei , Sun Xiao , Liu Yuanxu , Jiang Zhiwen , Wang Mozhen , Ge Xuewu , Huang Weixin 
Published: September 2024

AbstractFundamental understanding of initial evolutions of molecules in the universe is of great interest and importance. CH4 is one of the abundant simple molecules in the universe. Herein we report γ‐ray, high‐energy photons commonly existing in cosmic rays and unstable isotope decay, as an external energy to efficiently drives aqueous‐phase CH4 conversions to various products with the presence of oxygen at room temperature. Glycine also forms with an additional introduction of ammonia. Both CH4 conversions and product distributions are modified by solid granules, and a CH3COOH selectivity as high as 82 % is obtained when SiO2 is added. Our results point to γ‐ray driven aqueous‐phase CH4 conversions as a likely formation network of initial complex organic compounds in the universe and offer an alternative strategy for efficiently utilizing CH4 as the carbon source to produce value‐added products at mild conditions, a long‐standing challenging task in heterogeneous catalysis.
Rectifying Heterointerface Facilitated C−N Coupling Dynamics Enables Efficient Urea Electrosynthesis Under Ultralow Potentials
Authors: Cheng Mingyu , Wang Shao , Dai Zechuan , Xia Jing , Zhang Bocheng , Feng Pingyi , Zhu Yin , Zhang Yangyang , Zhang Genqiang 
Published: September 2024

AbstractElectrocatalytic C−N coupling for urea synthesis from carbon dioxide (CO2) and nitrate (NO3−) offers a sustainable alternative to the traditional Bosch‐Meiser method. However, the complexity of intermediates in co‐reduction hampers simultaneous improvement in urea yield and Faradaic efficiency (FE). Herein, we developed a Cu/Cu2O Mott–Schottky catalyst with nanoscale rectifying heterointerfaces through precise controllable in situ electroreduction of Cu2O nanowires, achieving notable FE (32.6–47.0 %) and substantial yields (6.08–30.4 μmol h−1 cm−2) across a broad range of ultralow applied potentials (0 to −0.3 V vs. RHE). Operando synchrotron radiation‐Fourier transform infrared spectroscopy (SR‐FTIR) confirmed the formation of *CO intermediates and C−N bonds, subsequently density functional theory (DFT) calculations deciphered that the Cu/Cu2O rectifying heterointerface modulated *CO adsorption, significantly enhancing subsequent C−N coupling dynamics between *CO and *NOH intermediates. This work not only provides a groundbreaking and advanced pathway for C−N coupling, but also offers deep insights into copper‐based heterointerface catalysts for urea synthesis.
Dipole Moment Dictates the Preferential Immobilization in Gel Electrolytes for Ah‐level Aqueous Zinc‐Metal Batteries
Authors: Zhang Shaojie , Ao Huaisheng , Dong Jingjing , Wang Dongdong , Wang Chenggang , Xu Xijin , Hou Zhiguo , Yang Jian 
Published: September 2024

AbstractAqueous Zn‐metal batteries are of great interest due to their high material abundance, low production cost, and excellent safety. However, they suffer from severe side reactions and notorious dendrite growth closely related to electrolytes. Here, in situ generated zwitterionic polymers are used as gel electrolytes to overcome these problems. It is shown that anions and H2O, but not anions and cations, are preferentially immobilized at different sites of zwitterionic polymers, facilitating the free migration of Zn2+ and reducing the side reactions. This immobilization can be associated with the dipole moment of zwitterionic polymers. As a result, poly[3‐dimethyl(methacryloyloxy ethyl) ammonium propane sulfonate] (PDMAPS) stands out from a series of zwitterionic polymers and outperforms the other candidates in electrochemical performance. The symmetric cells using PDMAPS smoothly operate ~9000 h at 0.5 mA cm−2 for 0.5 mAh cm−2, much better than the controls. Moreover, PDMAPS enables an Ah‐level pouch cell for continuous cycling. These results not only benefit the rational molecular design of advanced electrolytes, but also demonstrate the promising potential of zwitterionic polymers in aqueous Zn‐metal batteries.
Supporting Perioperative Safety During a Disaster Through Clinical Crisis Education
Authors: Kirkman Allyson , Tripp Heather , Ward Laura , Weatherly Patricia , Fencl Jennifer L. (Zinn) 
Published: September 2024

ABSTRACTDisruptive domestic and global events can directly affect health care workers’ ability to deliver safe, quality care. Health care workers should have an awareness and understanding of the disaster continuum and how their actions throughout each phase can affect the crisis response. Robust, intentional education and training for all team members is essential to uphold safe clinical environments and delivery of high‐quality care during crises. This article explores key elements of providing education during a crisis response, including launching a command center, forming a structured team with strong leadership, establishing organized communication channels, conducting educational needs assessments, and developing and implementing education plans to assist with mitigating any issues related to knowledge deficits. In addition, recommendations for evaluating the effectiveness of the education at producing the desired learning outcomes are provided, as well as the implications of such a program for perioperative educators, frontline staff members, and leaders.
Embracing Our Differences: Advancing Diversity, Equity, and Inclusion Through Perioperative Nursing Education
Authors: Golding Christopher S. , Fencl Jennifer L. (Zinn) 
Published: September 2024

ABSTRACTA focus on diversity, equity, and inclusion (DEI) in a health care system is critical to ensure patient safety and improve the health outcomes of all surgical patients and communities. Some patient populations continue to experience disparities that negatively affect their burden of illness, ability to access quality care, and health‐related outcomes. Unconscious (or implicit) bias among clinicians can lead to unintentional discrimination against marginalized groups. Organization and perioperative leaders should recognize the importance of developing a workplace culture committed to DEI and implement strategies to educate and empower clinicians to embrace these initiatives. When developing educational offerings on DEI for personnel, educators should use a framework and a variety of educational strategies, such as listening tours, computer‐based learning, simulations, and journal and book clubs, to engage teams focused on optimizing the health and well‐being of the diverse surgical populations in their communities.
Controlled localization of graphene oxide to improve barrier, biodegradation and mechanical properties of PBAT/EVOH
Authors: Elhamnia Mehdi , Hashemi Motlagh Ghodratollah , Jafari Seyed Hassan 
Published: September 2024

AbstractIncorporating graphene oxide (GO) with controlled localization into poly(butylene adipate‐co‐terephthalate) (PBAT) blends with poly(ethylene vinyl alcohol) (EVOH) aimed to improve barrier properties, biodegradability, and mechanical strength of PBAT. The PBAT/EVOH/GO nanocomposites containing 0 to 1 wt% of GO were prepared by a reactive mixing process in internal mixer. Microscopic images confirmed that the GO nanoplatelets are mainly localized in PBAT phase and then at the interface, contrary to the thermodynamic affinity of GO toward EVOH. The reactive nature of PBAT/EVOH/GO nanocomposites was confirmed via time‐sweep rheological studies where specific changes were observed in melt viscosity over time. The results of microscopic studies, rheometry, tensile test, and dynamic mechanical thermal analysis (DMTA) confirmed that localizing GO at the interface establishes strong interactions between PBAT and EVOH. By the addition of 0.75 wt% GO, tensile and yield strength were improved by 19% and 45%, respectively. Increasing GO significantly increased the hydrolysis degradation rate of the nanocomposites. Furthermore, the addition of GO considerably decreased the oxygen and water vapor permeability of the blends by up to 40% at 1 wt% GO.