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Improving the reliability of classical molecular dynamics simulations in battery electrolyte design

Journal of Energy Chemistry 2025年第2期101卷 34-41页

作者： Xin He Yujie Zhang Haomiao Li Min Zhou Wei Wang Ruxing Wang Kai Jiang Kangli Wang State Key Laboratory of Advanced Electromagnetic technology School of Electrical and Electronic Engineering Huazhong University of Science and Technology State Key Laboratory of Materials Processing and Die & Mould technology College of Materials Science and Engineering Huazhong University of Science and Technology Hubei Collaborative Innovation center for High-efficiency Utilization of Solar Energy Hubei University of Technology

Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD) using semi-empirical force fields has become an essential tool for simulating solvation ***,mainstream force fields often lack accuracy in describing strong ion-solvent interactions,causing disparities between CMD simulations and experimental *** some empirical methods have been employed in some of the studies to address this issue,their effectiveness has been *** CMD research,supported by quantum chemical calculations and experimental data,reveals that the solvation structure is influenced not only by the charge model but also by the polarization *** empirical approaches that focused solely on adjusting ion-solvent interaction strengths overlooked the importance of polarization *** on this insight,we propose integrating the Drude polarization model into mainstream force fields and verify its feasibility in carbonate,ether,and nitrile *** experimental results demonstrate that this approach significantly enhances the accuracy of CMD-simulated solvation *** work is expected to provide a more reliable CMD method for electrolyte design,shielding researchers from the pitfalls of erroneous simulation outcomes.

关键词： Classical molecular dynamics Electrolyte Simulations Solvation structure

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RE-SEGNN:recurrent semantic evidence-aware graph neural network for temporal knowledge graph forecasting

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science China(Information sciences) 2025年第2期68卷 103-119页

作者： Wenyu CAI Mengfan LI Xuanhua SHI Yuanxin FAN Quntao ZHU Hai JIN National Engineering Research center for Big Data technology and System Services Computing Technology and System LabCluster and Grid Computing LabSchool of Computer Science and TechnologyHuazhong University of Science and Technology

Temporal knowledge graph(TKG) reasoning, has seen widespread use for modeling real-world events, particularly in extrapolation settings. Nevertheless, most previous studies are embedded models, which require both entity and relation embedding to make predictions, ignoring the semantic correlations among different entities and relations within the same timestamp. This can lead to random and nonsensical predictions when unseen entities or relations occur. Furthermore, many existing models exhibit limitations in handling highly correlated historical facts with extensive temporal depth. They often either overlook such facts or overly accentuate the relationships between recurring past occurrences and their current counterparts. Due to the dynamic nature of TKG, effectively capturing the evolving semantics between different timestamps can be *** address these shortcomings, we propose the recurrent semantic evidenceaware graph neural network(RE-SEGNN), a novel graph neural network that can learn the semantics of entities and relations simultaneously. For the former challenge, our model can predict a possible answer to missing quadruples based on semantics when facing unseen entities or relations. For the latter problem, based on an obvious established force, both the recency and frequency of semantic history tend to confer a higher reference value for the current. We use the Hawkes process to compute the semantic trend, which allows the semantics of recent facts to gain more attention than those of distant facts. Experimental results show that RE-SEGNN outperforms all SOTA models in entity prediction on 6 widely used datasets, and 5 datasets in relation prediction. Furthermore, the case study shows how our model can deal with unseen entities and relations.

关键词： knowledge graph reasoning temporal knowledge graph Hawkes process semantic evidence

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Local magnetic moment oscillation around an Anderson impurity on graphene

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science China(Physics,Mechanics & Astronomy) 2025年第1期68卷 188-197页

作者： Shuai Li Zhen Ma Jin-Hua Gao School of science Hebei University of Science and TechnologyShijiazhuang 050018China School of Electronics and Information Zhengzhou University of Light IndustryZhengzhou 450002China School of Physics and Wuhan National High Magnetic Field center Huazhong University of Science and TechnologyWuhan 430074China

We theoretically investigate the spin resolved Friedel oscillation(FO)and quasiparticle interference(QPI)in graphene induced by an Anderson *** the impurity becomes magnetic,the resulted FO becomes spin dependent,which gives rise to a local magnetic moment oscillation with an envelop decaying as r^(-2) in real space in the doping ***,at half filling,the electron density and local magnetic moment will not oscillate but decay as r^(-3).Such spin resolved FO has both sublattice and spin ***,the local magnetic moment decay at half filling only occurs at one sublattice of graphene,which is quite like the phenomenon observed in the STM experiment(***ález-Herrero et al.,science 352,437(2016)).We further give an analytic formula about such spin dependent FO based on the stationary phase ***,we study the interference of quasiparticles around the magnetic impurity by calculating the spin dependent Fourier-transformed local density of states(FT-LDOS).Our work gives a comprehensive understanding about the local magnetic moment oscillation around an Anderson impurity on graphene.

关键词： Friedel oscillation local magnetic moment graphene Anderson impurity

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Unsupervised multiplex graph diffusion networks with multi-level canonical correlation analysis for multiplex graph representation learning

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science China(Information sciences) 2025年第03期68卷 66-79页

作者： Sichao FU Qinmu PENG Yange HE Baokun DU Bin ZOU Xiao-Yuan JING Xinge YOU School of Electronic Information and Communications Huazhong University of Science and Technology Platform Operation and Marketing center JD Retail Faculty of Mathematics and Statistics Hubei Key Laboratory of Applied Mathematics Hubei University School of Computer science Wuhan University

In recent years, unsupervised multiplex graph representation learning(UMGRL) has received increasing research interest, which aims to learn discriminative node features from the multiplex graphs supervised by data without the guidance of labels. Although these designed UMGRL methods have obtained great success in various graph-related tasks, most existing UMGRL models still have the following issues: highly depending on complex self-supervised strategies(i.e., data augmentation,pretext tasks, and negative pairs sampling), restricted receptive fields, and only aggregating low-frequency information between nodes. In this paper, we propose a simple unsupervised multiplex graph diffusion network(UMGDN) with the aid of multi-level canonical correlation analysis to solve the above issues. Specifically, we first decouple the feature transform and propagation processes of the graph convolution layer to further improve the generalization of the learnable parameters. And then, we propose adaptive diffusion propagation to capture long-range dependency relationships between nodes, not the local neighborhood interactions. Finally, a multi-level canonical correlation analysis loss on both the feature transform and propagation processes is proposed to maximize the correlation of the same node features from multiple graphs for guiding model optimization. Compared to the existing UMGRL models, our proposed UMGDN does not need to introduce any data augmentation, negative pairs sampling techniques, complex pretext tasks, and also adaptively aggregates the optimal frequency information between nodes to generate more robust node embeddings. Extensive experiments on four popular datasets and two graph-related tasks demonstrate the effectiveness of the proposed method.

关键词： unsupervised multiplex graph representation learning graph neural networks node classification node clustering

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Flexible Strain Sensors with Ultra‑High Sensitivity and Wide Range Enabled by Crack‑Modulated Electrical Pathways

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Nano-Micro Letters 2025年第3期17卷 246-264页

作者： Yunzhao Bai Yunlei Zhou Xuanyu Wu Mengfei Yin Liting Yin Shiyuan Qu Fan Zhang Kan Li YongAn Huang State Key Laboratory of Intelligent Manufacturing Equipment and technology Huazhong University of Science and TechnologyWuhan 430074People’s Republic of China Flexible Electronics Research center Huazhong University of Science and TechnologyWuhan 430074People’s Republic of China Hangzhou Institute of technology Xidian UniversityHangzhou 311200People’s Republic of China School of Mechano‑Electronic Engineering Xidian UniversityXi’an 710071People’s Republic of China Department of Aerospace and Mechanical Engineering University of Southern CaliforniaLos AngelesCA 90089USA

This study presents a breakthrough in flexible strain sensor technology with the development of an ultrahigh sensitivity and wide-range sensor,addressing the critical challenge of reconciling sensitivity with measurement *** by the structure of bamboo slips,we introduce a novel approach that utilises liquid metal to modulate the electrical pathways within a cracked platinum fabric *** resulting sensor demonstrates a gauge factor greater than 108 and a strain measurement capability exceeding 100%.The integration of patterned liquid metal enables customisable tuning of the sensor’s response,while the porous fabric structure ensures superior comfort and air permeability for the *** design not only optimises the sensor’s performance but also enhances the electrical stability that is essential for practical *** systematic investigation,we reveal the intrinsic mechanisms governing the sensor’s response,offering valuable insights for the design of wearable strain *** sensor’s exceptional performance across a spectrum of applications,from micro-strain to large-strain detection,highlights its potential for a wide range of real-world uses,demonstrating a significant advancement in the field of flexible electronics.

关键词： Flexible strain sensor Fabric Crack Response regulation Epidermal device

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Ultralow-Vertical-Current Magnetization Switching Effect in an All Van Der Waals 2D Heterostructure

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Chinese Physics Letters 2025年第2期42卷 239-248页

作者： Hao Wu Li Yang Gaojie Zhang Wen Jin Jie Yu Bichen Xiao Ahmed Annas Wenfeng Zhang Haixin Chang center for Joining and Electronic Packaging State Key Laboratory of Material Processing and Die&Mold TechnologySchool of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074China Wuhan National High Magnetic Field center and Institute for Quantum science and Engineering Huazhong University of Science and TechnologyWuhan 430074China Shenzhen R&D center of huazhong university of science and technology Shenzhen 518000China

The manipulation of magnetization and spin polarization using electrical currents represents a fundamental breakthrough in *** has formed the foundation for data storage and next-generation computing ***-transfer torque(STT)and spin-orbit torque(SOT)have emerged as prominent mechanisms in current-driven magnetization ***,these approaches typically require critical current densities in the range of 10^(6) to 10^(9) A·cm^(-2),resulting in significant heat generation during data writing ***,we report the discovery of an ultralow-vertical-current magnetization switching effect in a van der Waals ferromagnetic/ferroelectric heterostructure based on the modulation of the critical magnetic field(H_(C))using small vertical currents,with a critical current density as low as 1.81A·cm^(-2) and an average effective field(H_(eff)/J_(C))as high as 150.3mT·A^(-1)·cm^(2).This unique magnetization switching effect with ultralow-critical-vertical-current densities typically six to nine orders of magnitude lower than those of the STT and SOT provides a new transformative and viable pathway for developing next-generation spintronic and quantum technologies.

关键词： magnetization critical typically

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Highly efficient catalytic transfer hydrogenation for the conversion of nitrobenzene to aniline over PdO/TiO_(2):The key role of in situ switching from PdO to Pd

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Journal of Environmental sciences 2025年第2期148卷 515-528页

作者： Anqi Lu Xiaokang Xiang Ming Lei Shuangshuang Huang Bingbing Liang Siyu Zhao Lihua Zhu Heqing Tang College of Resources and Environmental science South-Central Minzu UniversityWuhan 430074China School of Chemistry and Chemical Engineering Huazhong University of Science and TechnologyWuhan 430074China School of Physics and technology Center for Electron MicroscopyMOE Key Laboratory of Artificial Micro-and Nano-Structuresand Institute for Advance StudiesWuhan UniversityWuhan 430072China

The reduction of nitrobenzene to aniline is very important for both pollution control and chemical ***,difficulties still remain in developing a catalytic system having high efficiency and selectivity for the production of ***,it was found that PdO nanoparticles highly dispersed on TiO_(2)support(PdO/TiO_(2))functioned as a highly efficient catalyst for the reduction of nitrobenzene in the presence of *** favorable conditions,95%of the added nitrobenzene(1 mmol/L)was reduced within 1 min with an ultra-low apparent activation energy of 10.8 kJ/mol by using 0.5%PdO/TiO_(2)as catalysts and 2 mmol/L of NaBH4 as reductants,and the selectivity to aniline even reached up to 98%.The active hydrogen specieswere perceived as dominant species during the hydrogenation of nitrobenzene by the results of isotope labeling experiments and ESR spectroscopic.A mechanismwas proposed as follows:PdO activates the nitro groups and leads to in-situ generation of Pd,and the generated Pd acts as the reduction sites to produce active hydrogen *** this catalytic system,nitrobenzene prefers to be adsorbed on the PdO nanoparticles of the PdO/TiO_(2)***,the addition of NaBH4 results in in-situ generation of a Pd/PdO/TiO_(2)composite from the PdO/TiO_(2)composite,and the Pd nanoclusters would activate NaBH4 to generate active hydrogen species to attack the adsorbed nitro *** work will open up a new approach for the catalytic transfer hydrogenation of nitrobenzene to aniline in green chemistry.

关键词： Catalytic transfer hydrogenation Reduction Pd Nitrobenzene Aniline

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Optimizing the ORR performance of PtMnM ternary intermetallics by tuning the surface strain

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science China Chemistry 2025年第2期68卷 536-542页

作者： Min Song Guanyu Luo Qian Zhang Hanyu Hu Deli Wang Key Laboratory of Material Chemistry for Energy Conversion and Storage Ministry of EducationSchool of Chemistry and Chemical EngineeringHuazhong University of Science and Technology(HUST)Wuhan 430074China

Identifying the descriptors that control catalytic performance is key to design catalysts with high activity and *** indirect descriptors related to catalytic activity,modulating the Pt–Pt interatomic distance and d-band center can effectively enhance the ORR *** is well recognized that the Pt–Pt interatomic distance is strongly correlated with the surface ***,PtMnM/C ternary intermetallics are constructed through partially replacing Mn in PtMn/C binary intermetallics with the other transition metal(M=Fe,Co,Ni,and Cu).The 3d-transition metal doping induces surface strain,and the ORR performance of PtMnM/C exhibits volcano relationship relative to both the Pt–Pt interatomic distance and d-band *** PtMnCo/C with optimum strain exhibits the highest mass activity(1.06 A mgPt^(−1))at 0.9 V,which is 2.6 and 4.6 times higher than that of PtMn/C and commercial Pt/C catalysts,*** addition,PtMnCo/C shows good durability with only 10 mV half-wave potential decay after 50,000 potential cycles.

关键词： oxygen reduction reaction electrocatalysts ternary intermetallics surface strain electronic structure

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Repetitive traumatic brain injury–induced complement C1–related inflammation impairs long-term hippocampal neurogenesis

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Neural Regeneration Research 2025年第3期20卷 821-835页

作者： Jing Wang Bing Zhang Lanfang Li Xiaomei Tang Jinyu Zeng Yige Song Chao Xu Kai Zhao Guoqiang Liu Youming Lu Xinyan Li Kai Shu Department of Neurosurgery Tongji HospitalTongji Medical CollegeHuazhong University of Science and TechnologyWuhanHubei ProvinceChina Department of Neurosurgery Shanxi Bethune HospitalShanxi Academy of Medical SciencesTongji Shanxi HospitalThird Hospital of Shanxi Medical UniversityTaiyuanShanxi ProvinceChina Department of Pathophysiology School of Basic Medicine and Tongji Medical CollegeHuazhong University of Science and TechnologyWuhanHubei ProvinceChina Institute for Brain Research Wuhan Center of Brain ScienceHuazhong University of Science and TechnologyWuhanHubei ProvinceChina Department of Graduate Student Chongqing Medical UniversityChongqingChina Department of Basic Medicine School of Medical ScienceHubei University for NationalitiesEnshiHubei ProvinceChina Department of Anatomy School of Basic Medicine and Tongji Medical CollegeHuazhong University of Science and TechnologyWuhanHubei ProvinceChina

Repetitive traumatic brain injury impacts adult neurogenesis in the hippocampal dentate gyrus,leading to long-term cognitive ***,the mechanism underlying this neurogenesis impairment remains *** this study,we established a male mouse model of repetitive traumatic brain injury and performed long-term evaluation of neurogenesis of the hippocampal dentate gyrus after repetitive traumatic brain *** results showed that repetitive traumatic brain injury inhibited neural stem cell proliferation and development,delayed neuronal maturation,and reduced the complexity of neuronal dendrites and *** with repetitive traumatic brain injuryalso showed deficits in spatial memory ***,following repetitive traumatic brain injury,neuroinflammation was enhanced in the neurogenesis microenvironment where C1q levels were increased,C1q binding protein levels were decreased,and canonical Wnt/β-catenin signaling was *** inhibitor of C1 reversed the long-term impairment of neurogenesis induced by repetitive traumatic brain injury and improved neurological *** findings suggest that repetitive traumatic brain injury–induced C1-related inflammation impairs long-term neurogenesis in the dentate gyrus and contributes to spatial memory retrieval dysfunction.

关键词： complement C1 dendrite dentate gyrus hippocampus neural stem cell neurogenesis neuroinflammation neurological function neuron traumatic brain injury

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Targeting vulnerable microcircuits in the ventral hippocampus of male transgenic mice to rescue Alzheimer‑like social memory loss

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Military Medical Research 2025年第1期12卷 48-71页

作者： Hui-Yang Lei Gui-Lin Pi Ting He Rui Xiong Jing-Ru Lv Jia-Le Liu Dong-Qin Wu Meng-Zhu Li Kun Shi Shi-Hong Li Na-Na Yu Yang Gao Hui-Ling Yu Lin-Yu Wei Xin Wang Qiu-Zhi Zhou Pei-Lin Zou Jia-Yang Zhou Ying-Zhou Liu Nai-Ting Shen Jie Yang Dan Ke Qun Wang Gong-Ping Liu Xi-Fei Yang Jian-Zhi Wang Ying Yang Department of Pathophysiology School of Basic MedicineKey Laboratory of Education Ministry of China/Hubei Province for Neurological DisordersTongji Medical CollegeHuazhong University of Science and TechnologyWuhan 430030China Department of Traditional Chinese Medicine the Central Hospital of WuhanTongji Medical CollegeHuazhong University of Science and TechnologyWuhan 430014China Key Laboratory of Modern Toxicology of Shenzhen Shenzhen Center for Disease Control and PreventionShenzhen 518055GuangdongChina Co‑Innovation center of Neuroregeneration Nantong UniversityNantong 226000JiangsuChina

Background:Episodic memory loss is a prominent clinical manifestation of Alzheimer’s disease(AD),which is closely related to tau pathology and hippocampal *** to the heterogeneity of brain neurons,the specific roles of different brain neurons in terms of their sensitivity to tau accumulation and their contribution to AD-like social memory loss remain ***,further investigation is ***:We investigated the effects of AD-like tau pathology by Tandem mass tag proteomic and phosphoproteomic analysis,social behavioural tests,hippocampal electrophysiology,immunofluorescence staining and in vivo optical fibre recording of GCaMP6f and ***,we utilized optogenetics and administered ursolic acid(UA)via oral gavage to examine the effects of these agents on social memory in ***:The results of proteomic and phosphoproteomic analyses revealed the characteristics of ventral hippocampal CA1(vCA1)under both physiological conditions and AD-like tau *** tau progressively accumulated,vCA1,especially its excitatory and parvalbumin(PV)neurons,were fully filled with mislocated and phosphorylated tau(p-Tau).This finding was not observed for dorsal hippocampal CA1(dCA1).The overexpression of human tau(hTau)in excitatory and PV neurons mimicked AD-like tau accumulation,significantly inhibited neuronal excitability and suppressed distinct discrimination-associated firings of these neurons within *** excitatory and PV neurons in vCA1 at specific rhythms and time windows efficiently ameliorated tau-impaired social ***,1 month of UA administration efficiently decreased tau accumulation via autophagy in a transcription factor EB(TFEB)-dependent manner and restored the vCA1 microcircuit to ameliorate tau-impaired social ***:This study elucidated distinct protein and phosphoprotein networks between dCA1 and vCA1 and highlighted the susceptibility of the vCA1 microcircuit to AD-like tau

关键词： Alzheimer’s disease Tau protein Ventral hippocampus Social memory Ursolic acid Transcription factor EB(TFEB)

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