bluuebunny/crossref_metadata_2025_split huggingface dataset:
Advanced MRI Measures of Myelin and Axon Volume Identify Repair in Multiple Sclerosis
Authors: Sanabria‐Diaz Gretel , Cagol Alessandro , Lu Po‐Jui , Barakovic Muhamed , Ocampo‐Pineda Mario , Chen Xinjie , Weigel Matthias , Ruberte Esther , Siebenborn Nina de Oliveira S. , Galbusera Riccardo , Schädelin Sabine , Benkert Pascal , Kuhle Jens , Kappos Ludwig , Melie‐Garcia Lester , Granziera Cristina 
Published: October 2024

ObjectivePathological studies suggest that multiple sclerosis (MS) lesions endure multiple waves of damage and repair; however, the dynamics and characteristics of these processes are poorly understood in patients living with MS.MethodsWe studied 128 MS patients (75 relapsing–remitting, 53 progressive) and 72 healthy controls who underwent advanced magnetic resonance imaging and clinical examination at baseline and 2 years later. Magnetization transfer saturation and multi‐shell diffusion imaging were used to quantify longitudinal changes in myelin and axon volumes within MS lesions. Lesions were grouped into 4 classes (repair, damage, mixed repair damage, and stable). The frequency of each class was correlated to clinical measures, demographic characteristics, and levels of serum neurofilament light chain (sNfL).ResultsStable lesions were the most frequent (n = 2,276; 44%), followed by lesions with patterns of “repair” (n = 1,352; 26.2%) and damage (n = 1,214; 23.5%). The frequency of “repair” lesion was negatively associated with disability (β = −0.04; p < 0.001) and sNfL (β = −0.16; p < 0.001) at follow‐up. The frequency of the “damage” class was higher in progressive than relapsing–remitting patients (p < 0.05) and was related to disability (baseline: β = −0.078; follow‐up: β = −0.076; p < 0.001) and age (baseline: β = −0.078; p < 0.001). Stable lesions were more frequent in relapsing–remitting than in progressive patients (p < 0.05), and in younger patients versus older (β = −0.07; p < 0.001) at baseline. Further, “mixed” lesions were most frequent in older patients (β = 0.004; p < 0.001) at baseline.InterpretationThese findings show that repair and damage processes within MS lesions occur across the entire disease spectrum and that their frequency correlates with patients disability, age, disease duration, and extent of neuroaxonal damage. ANN NEUROL 2025;97:134–148
Halogen‐Driven Single‐Crystal to Single‐Crystal Transformation Engineering the Cluster‐based Spin Crossover Frameworks
Authors: Yang Guang , Ruan Ze‐Yu , Chen Yan‐Cong , Liao Pei‐Yu , Wu Si‐Guo , Ni Zhao‐Ping , Tong Ming‐Liang 
Published: October 2024

AbstractCluster‐based spin crossover (SCO) frameworks are a new class of smart metal–organic frameworks (MOFs) with diverse structures and topologies and unique bistable physicochemical properties. Here, we report a cluster‐based SCO framework [Fe3{Ag4(CN)6(H2O)}2(TPBA)3](ClO4)2 ⋅ 7DMF (1) with an extremely rare 3,4,6‐T108 topology, in which the tripodal [Ag{Ag(CN)2}3(H2O)]2− clusters axially link the Fe2+ ions to form 2D→3D n‐fold Borromean entangled networks. Under the guidance of reticular chemistry, the post‐synthetic modification (PSM) from 1 with 3,4,6‐T108 topology to [Fe3{Ag8X8(CN)6}(TPBA)3] (2_X, X=Cl, Br, I) with urk topology is firstly achieved via single‐crystal to single‐crystal (SCSC) transformation. Moreover, the successive SCSC transformations from 2_Cl to 2_Br and then to 2_I are realized for the first time. Their SCO behaviors are also modified by halogen‐driven stepwise cluster transformations. Hence, these findings provide new strategies for the development of cluster‐based SCO MOFs towards the smart functional porous materials.
Novel Amorphous Nitride‐Halide Solid Electrolytes with Enhanced Performance for All‐Solid‐State Batteries
Authors: Hong Bolong , Gao Lei , Nan Pengfei , Li Yuhang , Liu Ming , Zou Ruqiang , Gu Jun , Xu Qiang , Zhu Jinlong , Han Songbai 
Published: October 2024

AbstractSolid electrolytes (SEs) in all‐solid‐state batteries (ASSBs) are garnering considerable attention for their potential applications in next‐generation energy storage systems. Amorphous SEs with dual‐anion hold great promise for achieving favorable performance, such as high ionic conductivity and good compatibility with electrodes within ASSBs. Here, we discover a family of amorphous nitride‐halide SEs, Li3xMClyNx (M=Ta or La, 1≤3x≤1.4, y=5 or 3), which can achieve ionic conductivities up to 7.34 mS cm−1 at 30 °C. The amorphous properties and local structures are investigated using powder X‐ray diffraction, cryogenic transmission electron microscopy, and atomic pair distribution function analysis. Impressively, ASSBs employing amorphous Li3xTaCl5Nx have demonstrated good performance at high rates and charging voltages, as well as at low temperature.
Frustrated Lewis Pair Mediated f‐p‐d Orbital Coupling: Achieving Selective Seawater Oxidation and Breaking *OH and *OOH Scaling Relationship
Authors: Zhu Jiawei , Cui Tong , Chi Jingqi , Wang Tiantian , Guo Lili , Liu Xiaobin , Wu Zexing , Lai Jianping , Wang Lei 
Published: October 2024

AbstractThe development of oxygen evolution reaction (OER) electrocatalyst for seawater electrolysis plays a crucial role in producing renewable hydrogen energy. However, during the seawater electrolysis process, the anode inevitably undergoes chloride oxidation reaction (ClOR) due to Cl− adsorption, making the seawater electrolysis process difficult to sustain. Inspired by the selective permeability of cell membranes, we propose a biomimetic design of frustrated Lewis pairs (FLPs) layers for selective seawater oxidation. Combining experimental results and molecular dynamics simulations, it has been demonstrated that cerium dioxide layers with FLPs sites can decompose water molecules, capture hydroxyl anions, and repel chloride ions simultaneously. DFT theoretical analysis indicates that the FLP sites regulate the Ce 4 f−O 2p−Ni 3d gradient orbital coupling, providing additional oxygen non‐bonding (ONB) to stabilize the Ni−O bond and optimize the adsorption strength of intermediates, thereby breaking the *OH and *OOH scaling relationship. The assembled anion exchange membrane electrolyzers exhibit an efficiency of 95.7 % at a current density of 0.1 A cm−2 and can stably operate for 250 hours at a current density of 0.2 A cm−2.
Unleashed Remarkable Energy Storage Performance in Bi0.5K0.5TiO3‐based Relaxor Ferroelectrics by Local Structural Fluctuation
Authors: Cao Weiwei , Li Tianyu , Li Kai , Huang Yueyun , Xie Hailong , Yao Yonghao , Sun Zheng , Lou Chenjie , Zhang Wenda , Xu Chengxin , Zhu Lifeng , Xie Bing , Zhang Ji , Tucker Matthew G. , Liu Hui , Luo Huajie , Tang Mingxue , Chen Jun 
Published: October 2024

AbstractDielectric capacitors harvest energy through an electrostatic storage process, which enables an ultrafast charging‐discharging rate and ultrahigh power density. However, achieving high energy density (Wrec) and efficiency (η) simultaneously, especially when preserving them across a wide frequency/temperature range or cycling numbers, remains challenging. In this work, by especially introducing NaTaO3 into the representative ferroelectric relaxor of Bi0.5K0.5TiO3‐Bi0.5Na0.5TiO3 and leveraging the mismatch between B‐site atoms, we proposed a method of enhancing local structural fluctuation to refine the polar configuration and to effectively improve its overall energy‐storage performances. As a consequence, the ceramic exhibits an ultrahigh Wrec of 15.0 J/cm3 and high η up to 80 %, along with a very wide frequency stability of 10–200 Hz and extensive cycling number up to 108. In‐depth local structure and chemical environment investigations, consisting of atom‐scale electron microscopy, neutron total scattering, and solid‐state nuclear magnetic resonance, reveal that the randomly distributed A/B‐site atom pairs emerge in the system, leading to the evident local structural fluctuations and concomitant polymorphic polar nanodomains. These key ingredients contribute to the large polarization, minimal hysteresis, and high breakdown strength, thereby promoting energy‐storage performances. This work opens a new path for designing high‐performance dielectric capacitors via manipulating local structural fluctuations.
A Knowledge–Data Dual‐Driven Framework for Predicting the Molecular Properties of Rechargeable Battery Electrolytes
Authors: Gao Yu‐Chen , Yuan Yu‐Hang , Huang Suozhi , Yao Nan , Yu Legeng , Chen Yao‐Peng , Zhang Qiang , Chen Xiang 
Published: October 2024

AbstractDeveloping rechargeable batteries that operate within a wide temperature range and possess high safety has become necessary with increasing demands. Rapid and accurate assessment of the melting points (MPs), boiling points (BPs), and flash points (FPs) of electrolyte molecules is essential for expediting battery development. Herein, we introduce Knowledge‐based electrolyte Property prediction Integration (KPI), a knowledge–data dual‐driven framework for molecular property prediction of electrolytes. Initially, the KPI collects molecular structures and properties, and then automatically organizes them into structured datasets. Subsequently, interpretable machine learning further explores the structure–property relationships of molecules from a microscopic perspective. Finally, by embedding the discovered knowledge into property prediction models, the KPI achieved very low mean absolute errors of 10.4, 4.6, and 4.8 K for MP, BP, and FP predictions, respectively. The KPI reached state‐of‐the‐art results in 18 out of 20 datasets. Utilizing molecular neighbor search and high‐throughput screening, 15 and 14 promising molecules, with and without Chemical Abstracts Service Registry Number, respectively, were predicted for wide‐temperature‐range and high‐safety batteries. The KPI not only accurately predicts molecular properties and deepens the understanding of structure–property relationships but also serves as an efficient framework for integrating artificial intelligence and domain knowledge.
Preprocessing of spectroscopic data to highlight spectral features of materials
Authors: Esquivel Francisco Javier , Romero‐Béjar José Luis , Esquivel José Antonio 
Published: October 2024

AbstractThe study of the extensive data sets generated by spectrometers, which are of the type commonly referred to as big data, plays a crucial role in extracting valuable information on mineral composition in various fields, such as chemistry, geology, archaeology, pharmacy and anthropology. The analysis of these spectroscopic data falls into the category of big data, which requires the application of advanced statistical methods such as principal component analysis and cluster analysis. However, the large amount of data (big data) recorded by spectrometers makes it very difficult to obtain reliable results from raw data. The usual method is to carry out different mathematical transformations of the raw data. Here, we propose to use the affine transformation for highlight the underlying features for each sample. Finally, an application to spectroscopic data collected from minerals or rocks recorded by NASA's Jet Propulsion Laboratory is performed. An illustrative example has been included by analysing three mineral samples, which have different diageneses and parageneses and belong to different mineralogical groups.
Colorimetric chitosan/polyvinyl alcohol composite membrane incorporated with anthocyanins as pH indicator for monitoring fish freshness
Authors: Nguyen Khoa Dang , Phung Danh Nguyen Duc , Nguyen Tuyen Thi Thanh , Le Oanh Thi Kim , Cao Trang Ngoc Minh , Truong Trang Thi Cam , Phan Ngan Thi Thu , Le Thi Anh Phuong 
Published: October 2024

AbstractDuring storage, food undergoes transformations, often producing volatile nitrogen compounds known as total volatile basic nitrogen (TVB‐N), which serves as an indicator of food freshness. In this study, chitosan (CTS) was blended with polyvinyl alcohol (PVA) and incorporated with anthocyanins (ACNs) to monitor the quality changes in fish fillets over different time intervals. The results demonstrated that the presence of PVA in the CTS membrane enhanced light transmittance and reduced water absorption due to the reinforcement of the membrane structure through chemical interactions. In the freshness monitoring experiments, the CTS/PVA membranes exhibited an improved value of total color difference (ΔE), facilitating better detection of pH changes of the surrounding environment. Moreover, the ΔE value of the CTS/PVA film was observed to be quite similar to the value at pH 9 after 24 h and at pH 11 after 36 h when the fish fillet was stored at 25°C. In contrast, the ΔE value of the CTS/PVA film closely matched the value at pH 11 after 96 h of storage at 4°C. Additionally, the correlation between the generated TVB‐N and the ΔE values indicated a higher correlation coefficient (R2) for the composite membranes compared to the pristine CTS or PVA membranes.
Morphology and methanol permeability of sulfosuccinic acid cross‐linked polyvinyl alcohol and polyvinyl alcohol/Nafion nanofibrous membranes
Authors: Işılay Mert , Çay Ahmet , Akduman Çiğdem , Kumbasar Emriye Perrin Akçakoca , Ertaş Hasan 
Published: October 2024

AbstractCross‐linking of polyvinyl alcohol (PVA) and polyvinyl alcohol/Nafion (PVA/Nafion) electrospun nanofibers with sulfosuccinic acid (SSA) was investigated to assess their characterization and the effects of cross‐linking on the methanol permeability performance of the nanofibrous membranes. SSA was directly incorporated into the electrospinning polymer solution. The morphology, chemical functional groups, thermal stability, water stability and water swelling of the resulting nanofibers were examined. The effects of SSA concentration on ion exchange capacity (IEC) and methanol permeability of the nanofibrous membranes were discussed. Bead‐free and smooth nanofibers were produced for all SSA concentrations with a mean nanofiber diameter of 240–270 nm. It was shown that 15% SSA concentration was suitable for preserving the morphology of PVA nanofibers against water, while the morphology of PVA/Nafion nanofibers was preserved even without cross‐linking. The increase in SSA concentration led to increase in swelling in water. SSA cross‐linking was also shown to increase the thermal stability of the produced nanofibers. IEC increased by the increase in SSA concentration, while increase in SSA concentration led to a decrease in methanol permeability.
Construction of a hydrophobicity, phosphorus‐ and nitrogen‐containing layered double hydroxides‐based synergistic effect flame retardant for poly (lactic acid)
Authors: Wang Kunyan , Gao Yibo , Zhang Zuocheng , Fang Zhou , Guo Yuhua , Tang Peisong , Pan Guoxiang 
Published: October 2024

AbstractIn this work, a synergistic effect strategy was explored for fabricating hydrophobicity, phosphorus‐ and nitrogen‐containing layered double hydroxides nanosheets (LDHs) based flame retardant (LDHs‐K@DM). This fabricating process was achieved by amination of the surface of LDHs and, subsequently, interfacial self‐assembly with high P content of diethylenetriaminpenta (methylene‐phosphonic acid) (DTPMP) and high N content of melamine (MEL). The chemical construction and thermal stabilization properties of LDHs‐K@DM were confirmed via different characterization approaches. The results revealed that LDHs‐K@DM was successfully prepared and the surface of LDHs‐K@DM was transformed into hydrophobicity with high water contact angle. Moreover, LDHs‐K@DM had better thermal stability. After that, LDHs‐K@DM was molten compounded with biobased polylactic acid (PLA). It was suggested that LDHs‐K@DM were uniformly dispersed in the PLA matrix and could accelerate the decomposition of PLA to form char residues. Most importantly, the addition of 20 wt% LDHs‐K@DM into PLA can endow the composite to achieve a desirable UL‐94 V‐0 rating and the limiting oxygen index value of 30.9%. Finally, the synergistic effect flame retardant mechanism of LDHs‐K@DM was comprehensively analyzed. This synergistic decorating strategy for preparing LDHs‐K@DM flame retardant is promising for industrial production.
Novel pervaporation separation of PVA/CS blend membranes for the removal of DMF from industrial wastewater
Authors: Xia Rongying , Yang Zhixiu , Sun Dayu , Wang Ziqi , Yao Mingzhu , Liu Huijun , Yang Lei , Ma Guanghui , Gao Lijing , Wei Ruiping , Xiao Guomin , Pan Xiaomei 
Published: October 2024

AbstractAchieving satisfactory separation of N, N‐Dimethylformamide (DMF)/water is still challenging in industrial wastewater treatment. To address this issue, a novel method involving pervaporation (PV) separation using polyvinyl alcohol/chitosan (PVA/CS) blend films is proposed. Various characterization methods confirmed the strong compatibility between PVA and CS, and the blending improved their mechanical properties and thermal stability. Heat treatment significantly reduced the swelling degree of the membranes. In a binary aqueous system with low concentrations of DMF, controlled separation can be achieved by adjusting the blending ratio of PVA to CS. The membranes exhibited preferential selectivity for DMF when the CS content is 40–75 wt%, which allowed for the concentration and recovery of DMF. At 20 °C with a feed of 10 wt% DMF solution, 2 h heat‐treated PVA/CS‐50 membrane exhibited the best performance, which could be attributed to its strong hydrogen bonding force, with a total flux of 484.09 g m−2 h−1 and a separation factor of 5.41 for DMF. The PVA/CS blend membranes exhibit excellent acid and alkali resistant and are promising candidates for the separation and recovery of DMF from industrial wastewater by membrane technology.
Vinyl methyl oxazolidinone and dimethyl itaconate as styrene substitutes for conventional high‐temperature unsaturated polyester resins
Authors: Wylezek Maciej , Sandten Christian , Stuck Moritz , Thomann Felix , Adermann Torben , Komber Hartmut , Lorenz Reinhard , Voit Brigitte 
Published: October 2024

AbstractStyrene substitution is a major area of interest in the unsaturated polyester resins (UPR) industry and research. For most styrene‐free UPRs the unsaturated polyester (UP) formulation was tailored for less toxic reactive diluent monomers (RDM). The main challenge is finding a RDM that can directly substitute styrene in industrial UPR formulations without deterioration of resin and thermoset properties. Therefore, this study concerns vinyl methyl oxazolidinone (VMOX®) as a reactive diluent monomer for industrial high‐temperature UPRs. VMOX® and styrene were compared with dimethyl itaconate (DMI), methyl methacrylate, 2‐hydroxyethyl methacrylate, isobornyl methacrylate, triethylene glycol dimethacrylate and 1,4‐butanediol dimethacrylate. Further, the properties of produced resins and thermosets were investigated. The most striking result was comparable glass transition temperature, crosslink density, and residual monomer content of VMOX®‐ and styrene‐based thermosets. Subsequently, DMI was applied as a reactive co‐diluent for VMOX®‐based resins and thermosets. Significant improvement of VMOX® conversion during resin curing was observed. In conclusion, VMOX® is an excellent candidate for direct styrene substitution in industrial high‐temperature UPRs. Furthermore, the application of DMI as a reactive co‐diluent improves the reactivity of VMOX®‐based resins. The application of VMOX® and reactive co‐diluent monomer certainly creates new possibilities for direct styrene substitution in conventional UPR formulations.
High‐performance polybenzimidazole blend membranes based on a commercially available anion‐exchange polymer and F6PBI for vanadium redox flow batteries
Authors: Stonawski Julian , Schroeder Melanie , Gördes Janett , Hager Linus , Hutzler Andreas , Böhm Thomas , Thiele Simon , Kerres Jochen 
Published: October 2024

AbstractRenewable energy is essential for the transition to a carbon‐neutral society. Due to their intermittent nature, temporary storage is required. The all‐vanadium redox flow battery (VRFB) is a promising technology for this purpose. Commercially available membranes, such as the FAPQ330 from Fumatech BWT, already show reasonable performance but still have room for improvement in selectivity and conductivity. In this study, we developed new ductile porous blend membranes based on the polybenzimidazole F6PBI by mixing it with poly(diallyldimethylammonium bis(trifluoromethane)sulfonimide), which was prepared from the commercially available poly(dimethylammonium chloride) (PDADMAC). Three types of membranes with different amounts of PDADMA*TFSI in the blend solution were prepared and characterized. Ex‐situ conductivity measurements showed conductivities between 8.3 and 30.5 mS cm−1. Ex‐situ permeability tests revealed significantly lower permeabilities compared to the reference membrane FAPQ330. No change in ex‐situ conductivity was measured after the ex‐situ stability test. F6PBI‐PDAD37 reached the highest energy efficiency at 50, 100, and 200 mA cm−2 among all tested membranes. For example, a VRFB single‐cell equipped with F6PBI‐PDAD37 showed an improved EE of 76.5% at 200 mA cm−2, which is higher than the EE of FAPQ330 (74.3%).
Hydroxyapatite‐spent cathode carbon block modified asphalt and molecular dynamics simulation study
Authors: Li Xinyu , Ren Denghui , Wang Peihui , Lai Fang , Fu Xiangqi , Liang Huiqun , Zhao Zhongxing , Li Jing 
Published: October 2024

AbstractThe highly toxic substances contained in spent cathode carbon blocks (SCCB) pose a serious threat to human health and the ecological environment, and are difficult to recycle. To address this issue, we utilize H2O2 to oxidize cyanides and grow hydroxyapatite (HAP) on spent cathode carbon blocks to adsorb fluoride ions, achieving controlled removal of cyanides and fluorides. Subsequently, the hydroxyapatite‐spent cathode carbon block composite material (H‐SCCB) is applied to modified asphalt, and simulations of the interaction between hydroxyapatite interfaces and asphalt components are conducted. The results indicate that the total cyanide and fluoride ion concentrations in the experimental wastewater meet the discharge standards for industrial wastewater in China. Hydroxyapatite successfully grows on SCCB, presenting a rich porous structure and significantly increased surface area. Mechanical testing shows that 4% H‐SCCB exhibits optimal performance, with a 23.28% increase in complex modulus (G*) compared to the matrix asphalt. Creep recovery capability (R) increases by 54.32% and 7%, respectively. Additionally, molecular dynamics simulations reveal that the interface adsorption between hydroxyapatite and asphalt binder is primarily influenced by electrostatic forces. Under the influence of hydroxyapatite, the diffusion abilities of asphalt four components are as follows: resin > aromatic > saturate > asphaltene.
NiIr Nanowire Assembles as an Efficient Electrocatalyst Towards Oxygen Evolution Reaction in Both Acid and Alkaline Media
Authors: Zhang Ning , Wang Yalun , Wu Ruxue , Yang Xianwen , Wu Yan , Wang Fangmu , Cui Ping , Liu Guigao , Jiang Wei , Xie Haijiao 
Published: October 2024

AbstractOxygen evolution reaction (OER) is the rate‐limiting step in water electrolysis due to its sluggish kinetic, and it is challenging to develop an OER catalyst that could work efficiently in both acid and alkaline environment. Herein, NiIr nanowire assembles (NAs) with unique nanoflower morphology were prepared by a facile hydrothermal method. As a result, the NiIr NAs exhibited superior OER activity in both acid and alkaline media. Specifically, in 0.1 M HClO4, NiIr NAs presented a superior electrocatalytic performance with a low overpotential of merely 242 mV at 10 mA cm−2 and a Tafel slope of only 58.1 mV dec−1, surpassing that of commercial IrO2 and pure Ir NAs. And it achieved a significantly higher mass activity of 148.40 A/g at −1.5 V versus RHE. In 1.0 M KOH, NiIr NAs has an overpotential of 291 mV at 10 mA cm−2 and a Tafel slope of 42.1 mV dec−1. Such remarkable activity makes the NiIr NAs among the best of recently reported representative Ir‐based OER electrocatalysts. Density functional theory (DFT) calculations confirmed alloying effect promotes surface bonding of NiIr with oxygen‐containing reactants, resulting in excellent catalytic properties.