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Optimizing electronic structure of Mo_(2)TiC_(2)T_(x) MXene through Nb doping for enhanced electrochemical performance

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Nano Research 2024年第8期17卷 7174-7181页

作者： Jingyuan Zhao Wenzheng yan Zhaoxi liu Xiaobin liu yapeng tian Xinwei Cui Henan Institute of Advanced Technology College of Materials Science and EngineeringZhengzhou UniversityZhengzhou 450003China College of Physics and Electronic Information Engineering Guilin University of TechnologyGuilin 514004China

MXene is a promising electrode material for both high volumetric capacitance and high-rate performance in ***,the current study has mainly focused on the monometallic element Ti_(3)C_(2)T_(x) MXene until now,while the bimetallic and multimetallic MXene have received comparatively less *** this work,we demonstrate that the electronic structure of the Mo_(2)TiC_(2)T_(x) MXene could be regulated by fine-tuning the content of doped Nb *** enhanced electron cloud density of surface–O termination and the electron spin of the Mo atoms in the Mo_(2)TiC_(2)T_(x) MXene,leads to the boost of electric double-layer capacitor(EDLC)and improvement of *** a consequence,the electrochemical performance of Nb-doped Mo_(2)TiC_(2)T_(x) MXene(Nb-0.3-MXene)demonstrates a capacitance of 398 F·cm^(−3),roughly doubling that of the pristine Mo_(2)TiC_(2)T_(x) MXene electrode at 197 F·cm^(−3) in the 3 M H_(2)SO_(4) *** the same time,the Nb-0.3-MXene could even maintain a capacitance of 82.75% at 200 mV·s−1,with high cyclic stability for 19,000 cycles at 10 A·g−***,Nb-0.3-MXene-based hybrid supercapacitors deliver a remarkable volumetric energy density of 48.1 W·h·L^(−1)at 230.7 W·L^(−1),and 34.4 W·h·L^(−1)at a high power density of 82.6 kW·L^(−1).There exists a balance between the volumetric capacitance and rate performance with different ratios of Nb atoms in the Nb-doped MXene due to the strong interaction between the Nb-doped MXene and the intercalated ***,optimizing the electronic structure of MXene through heteroatom doping is of great potential for enhanced supercapacitor performance.

关键词： niobium doping electronic structure Mo_(2)TiC_(2)T_(x)MXene electron spin rate performance volumetric capacitance

Models to Simulate Effective Coverage of Fire Station Based on Real-Time Travel Times

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Computer Modeling in Engineering & Sciences 2024年第4期139卷 483-513页

作者： Sicheng Zhu Dingli liu Weijun liu Ying Li tian Zhou Department of Engineering Management Changsha University of Science and TechnologyChangsha410114China

In recent years,frequent fire disasters have led to enormous damage in *** firefighting rescues can minimize the losses caused by *** the rescue processes,the travel time of fire trucks can be severely affected by traffic conditions,changing the effective coverage of fire ***,it is still challenging to determine the effective coverage of fire stations considering dynamic traffic *** paper addresses this issue by combining the traveling time calculationmodelwith the effective coverage *** addition,it proposes a new index of total effective coverage area(TECA)based on the time-weighted average of the effective coverage area(ECA)to evaluate the urban fire *** also selects China as the case study to validate the feasibility of the models,a fire station(FS-JX)in ***-JX station and its surrounding 9,117 fire risk points are selected as the fire service supply and demand points,respectively.A total of 196 simulation scenarios throughout a consecutiveweek are ***,1,933,815 sets of valid sample data are *** results showed that the TECA of FS-JX is 3.27 km^(2),which is far below the standard requirement of 7.00 km^(2) due to the traffic *** visualization results showed that three rivers around FS-JX interrupt the continuity of its effective *** proposed method can provide data support to optimize the locations of fire stations by accurately and dynamically determining the effective coverage of fire stations.

关键词： Fire services fire station effective coverage real-time traffic simulation

NOX4 promotes tumor progression through the MAPK-MEK1/2-ERK1/2 axis in colorectal cancer

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World Journal of Gastrointestinal Oncology 2024年第4期16卷 1421-1436页

作者： Yu-Jie Xu ya-Chang Huo Qi-Tai Zhao Jin-yan liu Yi-Jun tian Lei-Lei yang Yi Zhang Biotherapy Center and Cancer Center The First Affiliated Hospital of Zhengzhou UniversityZhengzhou 450052Henan ProvinceChina Department of Oncology Henan Provincial People’s HospitalPeople’s Hospital of Zhengzhou UniversityPeople’s Hospital of Henan UniversityZhengzhou 450003Henan ProvinceChina

BACKGROUND Metabolic reprogramming plays a key role in cancer progression and clinical outcomes;however,the patterns and primary regulators of metabolic reprogramming in colorectal cancer(CRC)are not well *** To explore the role of nicotinamide adenine dinucleotide phosphate oxidase 4(NOX4)in promoting progression of *** We evaluated the expression and function of dysregulated and survival-related metabolic genes using Gene Ontology and Kyoto Encyclopedia of Genes and *** clustering was used to cluster CRC based on dysregulated metabolic genes.A prediction model was constructed based on survival-related metabolic *** formation,migration,invasion,proliferation,apoptosis and clone formation was used to evaluate the biological function of NOX4 in *** sequencing was utilized to explore the alterations of gene expression NOX4 over-expression tumor *** vivo subcutaneous and lung metastasis mouse tumor model was used to explore the effect of NOX4 on tumor *** We comprehensively analyzed 3341 metabolic genes in CRC and identified three clusters based on dysregulated metabolic *** these genes,NOX4 was highly expressed in tumor tissues and correlated with worse *** vitro,NOX4 overexpression induced clone formation,migration,invasion,and stemness in CRC ***,RNA-sequencing analysis revealed that NOX4 overexpression activated the mitogen-activated protein kinase-MEK1/2-ERK1/2 signaling ***,a MEK1/2 inhibitor,abolished the NOX4-mediated tumor *** vivo,NOX4 overexpression promoted subcutaneous tumor growth and lung metastasis,whereas trametinib treatment can reversed the *** Our study comprehensively analyzed metabolic gene expression and highlighted the importance of NOX4 in promoting CRC metastasis,suggesting that trametinib could be a potential therapeutic drugs of CRC clinical therapy targeting NOX4.

关键词： Colorectal cancer Metabolic reprogramming Metastasis Nicotinamide adenine dinucleotide phosphate oxidase 4 Mitogen-activated protein kinase signaling

Dynamic response of buildings under debris flow impact

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Journal of Mountain Science 2024年第5期21卷 1581-1597页

作者： liu Huan FAN Xiaoyi tian Shujun DENG Xin School of Mechanical and Electrical Engineering Southwest Petroleum UniversityChengdu 610500China School of Civil Engineering and Geomatics Southwest Petroleum UniversityChengdu 610500China Housing and Urban-Rural Development Bureau of Mingshan District Ya’an 625100China Engineering Safety Assessment and Protection Research Southwest Petroleum UniversityChengdu 610500China School of Civil Engineering and Architecture Southwest University of Science and TechnologyMianyang 621010China

This study employs the smoothed particle hydrodynamics–finite element method(SPH–FEM) coupling numerical method to investigate the impact of debris flow on reinforced concrete(RC)-frame buildings. The methodology considers the variables of debris flow depth and velocity and introduces the intensity index IDV(IDV = DV) to evaluate three different levels of debris flow impact intensity. The primary focus of this study is to investigate the dynamic response and failure mechanism of RC-frame buildings under debris flow impact, including structural failure patterns, impact force and column displacement. The results show that under a highintensity impact, a gradual collapse process of the RCframe building can be observed, and the damage mode of the frame column reflects shear failure or plastic hinge failure mechanism. First, the longitudinal infill walls are damaged owing to their low out-of-plane flexural capacity;the critical failure intensity index IDV value is approximately 7.5 m2/s. The structure cannot withstand debris flows with an intensity index IDV greater than 16 m2/s, and it is recommended that the peak impact force should not exceed 2100 k N. The impact damage ability of debris flow on buildings mostly originates from the impact force of the frontal debris flow, with the impact force of the debris flow body being approximately 42% lower than that of the debris flow head. Finally, a five-level classification system for evaluating the damage status of buildings is proposed based on the numerical simulation and investigation results of the disaster site.

关键词： SPH–FEM method Debris flow Buildings The intensity index Dynamic response

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Associative Tasks Computing Offloading Scheme in Internet of Medical Things with Deep Reinforcement Learning

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China Communications 2024年第4期21卷 38-52页

作者： Jiang Fan Qin Junwei liu Lei tian Hui School of Communications and Information Engineering Xi’an University of Posts and TelecommunicationsXi’an 710121China State Key Laboratory of Networking and Switching Technology Beijing University of Posts and TelecommunicationsBeijing 100876China

The Internet of Medical Things(Io MT) is regarded as a critical technology for intelligent healthcare in the foreseeable 6G era. Nevertheless, due to the limited computing power capability of edge devices and task-related coupling relationships, Io MT faces unprecedented challenges. Considering the associative connections among tasks, this paper proposes a computing offloading policy for multiple-user devices(UDs) considering device-to-device(D2D) communication and a multi-access edge computing(MEC)technique under the scenario of Io MT. Specifically,to minimize the total delay and energy consumption concerning the requirement of Io MT, we first analyze and model the detailed local execution, MEC execution, D2D execution, and associated tasks offloading exchange model. Consequently, the associated tasks’ offloading scheme of multi-UDs is formulated as a mixed-integer nonconvex optimization problem. Considering the advantages of deep reinforcement learning(DRL) in processing tasks related to coupling relationships, a Double DQN based associative tasks computing offloading(DDATO) algorithm is then proposed to obtain the optimal solution, which can make the best offloading decision under the condition that tasks of UDs are associative. Furthermore, to reduce the complexity of the DDATO algorithm, the cacheaided procedure is intentionally introduced before the data training process. This avoids redundant offloading and computing procedures concerning tasks that previously have already been cached by other UDs. In addition, we use a dynamic ε-greedy strategy in the action selection section of the algorithm, thus preventing the algorithm from falling into a locally optimal solution. Simulation results demonstrate that compared with other existing methods for associative task models concerning different structures in the Io MT network, the proposed algorithm can lower the total cost more effectively and efficiently while also providing a tradeoff between delay and energy co

关键词： associative tasks cache-aided procedure double deep Q-network Internet of Medical Things(IoMT) multi-access edge computing(MEC)

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Stable hydrogen-bonded organic frameworks and their photo-and electro-responses

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Nano Research 2024年第8期17卷 7675-7699页

作者： Ying Hou Xin-Song Huang Sheng-Hao Gong Chen liu yangyang liu tian-Fu liu State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China University of Chinese Academy of Sciences Beijing 100049China Department of Chemistry and Biochemistry California State UniversityLos AngelesCalifornia 90032USA College of Chemistry and Materials Science Fujian Normal UniversityFuzhou 350007China

Hydrogen-bonded organic frameworks(HOFs)are a recent class of porous materials that have garnered considerable research interest owing to their distinctive *** can be constructed through judicious selection of H-bonding motifs,which are further enforced by other weak intermolecular interactions such asπ–πstacking,van der Waals forces,and framework *** advantage of these interactions,we can expand the functional field of HOFs by introducing active ***,researchers have made substantial advancements in using HOFs for chemical sensing,catalysis,proton conduction,biological applications,and *** low bonding energy of H-bonds allows for precise control over the concentration of ligands in solvents,forming diverse HOF *** varied structures offer significant advantages for producing HOFs with photo-responsive and electro-responsive ***,the presence of H-bonds in HOFs results in their inherent lower stability compared to metal-organic frameworks(MOFs)and covalent-organic frameworks(COFs)formed via coordination and covalent bonds,*** a result,the pursuit of stable and innovative HOF materials with novel functional sites remains an ongoing *** review provides an overview of recent research progress in the development of new strategies for stable HOF synthesis and applications of HOFs with stimuli-responsive *** first classified all synthetic methods reported to date and discussed the stable HOFs synthesized,as well as their unique properties and *** addition,we summarized the applications of HOFs utilizing their synergistic responses to external stimuli,including photo,electrical,pressure,and chemical *** systematically reviewed stable HOF synthesis and applications,which may lead to a deeper understanding of the structure–activity relationship for these materials and guide future HOF design.

关键词： stable hydrogen-bonded organic frameworks(HOFs) photo-response electro-response photoelectric synergistic response

Non-Targeted Metabolomics Reveals the Metabolic Alterations in Response to Artificial Selective Breeding in the Fast-Growing Strains of Pacific Oyster

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Journal of Ocean University of China 2024年第2期23卷 518-528页

作者： HU Boyang tian Yuan liu Shikai LI Qi Key Laboratory of Mariculture Ministry of EducationOcean University of ChinaQingdao 266003China Laboratory for Marine Fisheries Science and Food Production Processes Laoshan LaboratoryQingdao 266237China

Pacific oyster(Crassostrea gigas)is one of the most important mollusks cultured all around the *** breeding programs of Pacific oysters in China is initiated since 2006 and developed the genetically improved strain with fast-growing ***,little is known about the metabolic signatures of the fast-growing *** the present study,the non-targeted metabolomics was performed to analyze the metabolic signatures of adductor muscle tissue in one-year old Pacific oysters from fast-growing strain and the wild population.A total of 7767 and 10174 valid peaks were extracted and quantified in ESI^(+)and ESI^(−)modes,resulting in 399 and 381 annotated metabolites,*** and OPLS-DA revealed that considerable separation among samples from fastgrowing strain and wild population,suggesting the differences in metabolic ***,81 significantly different metabolites(SDMs)were identified in the comparisons between fast-growing strain and wild population,based on the strict *** was found that there were highly correlation and conserved coordination among these *** enrichment analysis indicated that the SDMs were tightly related to pantothenate and CoA biosynthesis,steroid hormone biosynthesis,riboflavin metabolism,and arginine and proline *** them,the CoA biosynthesis and metabolism,affected by pantetheine and pantothenic acid,might be important for the growth of Pacific oysters under artificial selective *** study provides the comprehensive views of metabolic signatures in response to artificially selective breeding,and is helpful to better understand the molecular mechanism of fastgrowing traits in Pacific oysters.

关键词： metabolic signature Pacific oyster artificial selection fast-growing trait

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Hydration lubrication modulated by water structure at TiO2–aqueous interfaces

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Friction 2024年第4期12卷 591-605页

作者： Pingsu MA Yuan liu Ke HAN Yu tian Liran MA State Key Laboratory of Tribology in Advanced Equipment Department of Mechanical EngineeringTsinghua UniversityBeijing 100084China

The nature of solid-liquid interfaces is of great significance in *** advances have been made in lubrication based on hydration ***,a detailed molecular-level understanding is still ***,we investigated water molecule behaviors at the TiO2-aqueous interfaces by the sum-frequency generation vibrational spectroscopy(SFG-VS)and atomic force microscope(AFM)to elucidate the fundamental role of solid-liquid interfaces in *** contributions of water structures and hydration effects were revealed,where water structures played the dominant role in lubrication for TiO2 surfaces of varying hydrophilicity,while hydration effects dominated with the increasing of ion *** lubrication is observed on the initial TiO2 surfaces with strongly H-bonded water molecules compared to the hydrophilic TiO2 surfaces with more disordered *** stable ordered water arrangement with strong hydrogen bonds and the shear plane occurring between the ordered water layer and subsequent water layer may play a significant role in achieving lower *** adsorbed hydrated molecules with the increasing ionic concentration perturb ordered water but lead to the enhancement of hydration effects,which is the main reason for the improved lubrication for both *** work provides more insights into the detailed molecular-level understanding of the mechanism of hydration lubrication.

关键词： hydration lubrication interfacial water structures hydration effects titanium dioxide(TiO2)

An active learning workflow for predicting hydrogen atom adsorption energies on binary oxides based on local electronic transfer features

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Green Energy & Environment 2024年第10期9卷 1489-1496页

作者： Wenhao Jing Zihao Jiao Mengmeng Song ya liu Liejin Guo International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Department of Energy and Power Engineering Shandong University of Technology

Machine learning combined with density functional theory（DFT） enables rapid exploration of catalyst descriptors space such as adsorption energy, facilitating rapid and effective catalyst screening. However, there is still a lack of models for predicting adsorption energies on oxides,due to the complexity of elemental species and the ambiguous coordination environment. This work proposes an active learning workflow（Le NN） founded on local electronic transfer features（e） and the principle of coordinate rotation invariance. By accurately characterizing the electron transfer to adsorption site atoms and their surrounding geometric structures, Le NN mitigates abrupt feature changes due to different element types and clarifies coordination environments. As a result, it enables the prediction of *H adsorption energy on binary oxide surfaces with a mean absolute error（MAE） below 0.18 e V. Moreover, we incorporate local coverage（θl） and leverage neutral network ensemble to establish an active learning workflow, attaining a prediction MAE below 0.2 e V for 5419 multi-*H adsorption structures. These findings validate the universality and capability of the proposed features in predicting *H adsorption energy on binary oxide surfaces.

关键词： Machine learning Adsorption energy Binary oxide Electron transfer Active learning