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Aggregate 2024年第1期5卷 1-8页

作者： Zige liu Michae l.Kalin Bojun liu Siqin cao Xuhui Huang Theoretical Chemistry Institute Department of ChemistryUniversity of Wisconsin-MadisonMadisonWisconsinUSA Biophysics University of Wisconsin-MadisonMadisonWisconsinUSA

Aggregation-induced emission(AIE)is a phenomenon where a molecule that is weakly or non-luminescent in a diluted solution becomes highly emissive when *** luminogens(AIEgens)hold promise in diverse applications like bioimaging,chemical sensing,and *** in AIE luminescence is also critical for understanding aggregation kinetics as the aggregation process is an essential component of AIE *** investigation of AIEgen aggregation is challenging due to the fast timescale of the aggregation and the amorphous aggregate *** simulations such as molecular dynamics(MD)simulation provide a valuable approach to complement experiments with atomic-level knowledge to study the fast dynamics of aggregation ***,individual simulations still struggle to systematically elucidate heterogeneous kinetics of the formation of amorphous AIEgen *** network models(KNMs),constructed from an ensemble of MD simulations,hold great potential in addressing this *** these models,dynamic processes are modeled as a series ofMarkovian transitions occurring among metastable conformational states at discrete time *** this perspective article,we first review previous studies to characterize the AIEgen aggregation kinetics and their *** then introduce KNMs as a promising approach to elucidate the complex kinetics of aggregations to address these *** importantly,we discuss our perspective on linking the output of KNMs to experimental observations of time-resolved AIE *** expect that this approach can validate the computational predictions and provide great insights into the aggregation kinetics for AIEgen *** insights will facilitate the rational design of improved AIEgens in their applications in biology and materials sciences.

关键词： hydrophobic aggregation kinetic network models molecular dynamics simulations

Adsorption limitation investigation on olefins for Cu–BTC

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Friction 2024年第4期12卷 606-617页

作者： Xiao YANG Yunbo WANG Weihua cao Ruizheng JIANG Guoxin XIE Yuying cao Xiaowen QI School of Mechanical Engineering Yanshan UniversityQinhuangdao 066004China Key laboratory of Self-lubricating Spherical Plain Bearing Technology of Hebei Province Yanshan UniversityQinhuangdao 066004China State Key laboratory of Tribology in Advanced Equipment Department of Mechanical EngineeringTsinghua UniversityBeijing 100084China Aviation Key laboratory of Science and Technology on Generic Technology of Self-lubricating Spherical Plain Bearing Yanshan UniversityQinhuangdao 066004China

To utilize Cu-benzene-1,3,5-tricarboxylate(Cu-BTC)adsorbed lubricant oils in the self-lubricating field,the adsorption properties of Cu-BTC on different 1-olefins must be *** this work,1-hexene,1-octene,1-nonene,1-decene,1-undecene,and 1-dodecene were studied by the Monte Carlo method and *** adsorption limit of Cu-BTC for n-olefins was determined as 1-undecene by the adsorption *** suggested a limit for even straight-chain molecules to the adsorption of *** maximum ratio of the olefin length of the largest pore diameter(l/D)of Cu-BTC was approximately ***,theoretical calculations(radial distribution function(RDF))and experiments(infrared(IR)spectra)confirmed the interaction of n-olefin adsorbates and the Cu-BTC framework occurred between the-CH=of olefins and the Cu and O atoms of the Cu-BTC *** work adds to the understanding and investigation of the adsorption of liquid lubricants using Cu-BTC as a metal-organic framework(MOF).

关键词： metal-organic framework(MOF) Cu-benzene-1,3,5-tricarboxylate(Cu-BTC) Monte Carlo method adsorption properties 1-olefins

light-field modulation and optimization near metal nanostructures utilizing spatial light modulators

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Chinese Physics B 2024年第10期33卷 1-14页

作者： Zini cao Hai lin Yuqing Cheng Yixuan Xu Qihuang Gong Guowei lü State Key laboratory for Mesoscopic Physics Collaborative Innovation Center of Quantum MatterFrontiers Science Center for Nano-OptoelectronicsSchool of PhysicsPeking UniversityBeijing 100871China School of Mathematics and Physics University of Science and Technology BeijingBeijing 100083China Collaborative Innovation Center of Extreme Optics Shanxi UniversityTaiyuan 030006China Peking University Yangtze Delta Institute of Optoelectronics Nantong 226010China

Plasmonic modes within metal nanostructures play a pivotal role in various nanophotonic ***,a significant challenge arises from the fixed shapes of nanostructures post-fabrication,resulting in limited modes under ordinary illumination.A promising solution lies in far-field control facilitated by spatial light modulators(SlMs),which enable on-site,real-time,and non-destructive manipulation of plasmon *** the robust modulation of the incident light using SlMs,this approach enables the generation,optimization,and dynamic control of surface plasmon polariton(SPP)and localized surface plasmon(lSP)*** versatility of this technique introduces a rich array of tunable degrees of freedom to plasmon-enhanced spectroscopy,offering novel approaches for signal optimization and functional expansion in this *** paper provides a comprehensive review of the generation and modulation of SPP and lSP modes through far-field control with SlMs and highlights the diverse applications of this optical technology in plasmon-enhanced spectroscopy.

关键词： surface plasmon spatial light modulator dynamic control plasmon-enhanced spectroscopy

Precipitation transformation pathway and mechanical behavior of nanoprecipitation strengthened Fe-Mn-Al-C-Ni austenitic low-density steel

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Journal of Materials Science & Technology 2024年第7期174卷 157-167页

作者： Y.F.An X.P.Chen l.Mei P.Ren D.Wei W.Q.cao College of Materials Science and Engineering Chongqing UniversityChongqing 400044China Guangxi Engineering Research Center for Characteristic Metallic Powder Materials School of Electronic EngineeringGuangxi University of Science and TechnologyLiuzhou 545006China Central Iron&Steel Research Institute Beijing 100081China

Precipitation strengthening has been widely adopted in austenitic low-density steel owing to excellent hardened *** approach generally employs the coherentκ′carbides and non-coherent B2 *** the precipitation transformation pathway is decisive for further optimizing the microstructures under specific engineering ***,the detailed precipitation sequence of Fe-28Mn-11Al-1C-5Ni(wt%)austenitic low-density steel as well as its influence on mechanical prop-erties during aging process is systematically *** results reveal that nano-sizedκ′carbides domains(2 nm)exist in the solution-treated *** aging at 500℃for 1 h,the cuboidalκ′carbides(15-20 nm)uniformly disperse in austenite ***,after aging at 700℃for 15 min,the coarsenκ′carbides(30-35 nm)inhomogeneously distribute and align preferentially along the〈100〉***,extending the aging time to 60 min,the needle-type B2 particles replace theκ′carbides due to the enrichment of Ni elements at the phase boundaries among the austenite andκ′*** aging at 900℃,κ′carbides entirely dissolve into the austenite matrix,and the intragranular B2 particles are the sole precipitates in the austenite matrix and follow the K-S orientation relationship with *** work hardening capability seriously deteriorates due to the shearing ofκ′carbides by gliding *** the intragranular B2 particles preserve excellent work hardening rate by dislocations bow-out *** present work is meaningful for guiding the design of new generation dual-nano precipitation austenitic lightweight steel.

关键词： lightweight steel κ′-carbides B2 particles Work hardening capability

Enzymatic C1 reduction using hydrogen in cofactor regeneration

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Frontiers of Chemical Science and Engineering 2024年第7期18卷 33-40页

作者： Ruishuang Sun Chenqi cao Qingyun Wang Hui cao Ulrich Schwaneberg Yu Ji luo liu Haijun Xu Beijing Bioprocess Key laboratory Beijing University of Chemical TechnologyBeijing 100029China Institute of Biotechnology Rheinisch-Westfälische Technische Hochschale(RWTH)AachenAachen 52074Germany

Carbon dioxide fixation presents a potential solution for mitigating the greenhouse gas *** carbon dioxide fixation,C1 compound reduction requires a high energy *** calculations suggest that the energy source for cofactor regeneration plays a vital role in the effective enzymatic C1 *** utilizes renewable hydrogen to achieve the regeneration and supply cofactor nicotinamide adenine dinucleotide(NADH),providing a driving force for the reduction reaction to reduce the thermodynamic barrier of the reaction cascade,and making the forward reduction pathway thermodynamically *** on the regeneration of cofactor NADH by hydrogenase,and coupled with formaldehyde dehydrogenase and formolase,a favorable thermodynamic mode of the C1 reduction pathway for reducing formate to dihydroxyacetone(DHA)was designed and *** resulted in accumulation of 373.19μmol·l^(-1) DHA after 2 h,and conversion reaching 7.47%.These results indicate that enzymatic utilization of hydrogen as the electron donor to regenerate NADH is of great significance to the sustainable and green development of bio-manufacturing because of its high economic efficiency,no by-products,and environment-friendly ***,formolase efficiently and selectively fixed the intermediate formaldehyde(FAlD)to DHA,thermodynamically pulled formate to efficiently reduce to DHA,and finally stored the low-grade renewable energy into chemical energy with high energy density.

关键词： [NiFe]-hydrogenase SH formolase NADH regeneration C1 compound reduction thermodynamic calculation

Plasma spray coating on interconnector toward promoted solid oxide fuel cells and solid oxide electrolysis cells

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Frontiers in Energy 2024年第3期18卷 390-398页

作者： Junwen cao Yun ZHENG Wenqiang ZHANG Bo YU Institute of Nuclear and New Energy Technology(INET) Collaborative Innovation Center of Advanced Nuclear Energy TechnologyTsinghua UniversityBeijing 100084China Department of Chemical Engineering University of WaterlooWaterlooOntario N2L 3G1Canada Institute of New Energy Materials and Engineering School of Materials Science and EngineeringFuzhou UniversityFuzhou 350108China

Interconnector is a critical component to construct solid oxide cells (SOCs) stack. Oxidation of metallic interconnectors and Cr poisoning caused by oxidation are important factors that lead to long-term performance degradation of SOCs. Coating on the interconnector surface is an important approach to inhibit the oxidation and Cr migration of the interconnector. Herein, (la0.75Sr0.25)0.95MnO3–δ (lSM) and Mn1.5Co1.5O4 (MCO) are used to fabricate the coatings of interconnector. Two advanced thermal spray technology, atmospheric plasma spraying (APS) and low-pressure plasma spray (lPPS), are adopted for the coating preparation. The electrochemical performance, rising and cooling cycle stability, and Cr diffusion inhibition performance of the coatings are tested and evaluated. The result indicates that MCO can generate more uniform and denser coatings than lSM. In addition, MCO coatings prepared by lPPS shows the best electrochemical performance, rising and cooling cycle stability, and Cr diffusion inhibition. The initial area specific resistance (ASR) is 0.0027 Ω·cm2 at 800 °C. After 4 cooling cycle tests, the ASR increases to 0.0032 Ω·cm2 but lower than other samples. Meanwhile, the relative intense of Cr at the interface of SUS430 with MCO coatings fabricated by lPPS is lower than that of MCO fabricated by APS after 4 rising and cooling cycle operations, showing more favorable Cr diffusion inhibition performance.

关键词： interconnector coating plasma spray electrochemical performance Cr diffusion inhibition solid oxide cells(SOCs)

Structurally Flexible 2D Spacer for Suppressing the Electron-Phonon Coupling Induced Non-Radiative Decay in Perovskite Solar Cells

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Nano-Micro letters 2024年第9期16卷 325-340页

作者： Ruikun cao Kexuan Sun Chang liu Yuhong Mao Wei Guo Ping Ouyang Yuanyuan Meng Ruijia Tian lisha Xie Xujie lü Ziyi Ge Zhejiang Provincial Engineering Research Center of Energy Optoelectronic Materials and Devices Ningbo Institute of Materials Technology and EngineeringChinese Academy of SciencesNingbo 315201People’s Republic of China School of Materials Science and Chemical Engineering Ningbo UniversityNingbo 315211People’s Republic of China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049People’s Republic of China Center for High Pressure Science and Technology Advanced Research(HPSTAR) Shanghai 201203People’s Republic of China

This study presents experimental evidence of the dependence of non-radiative recombination processes on the electron-phonon coupling of perovskite in perovskite solar cells(PSCs).Via A-site cation engineering,a weaker electron-phonon coupling in perovskite has been achieved by introducing the structurally soft cyclohexane methylamine(CMA^(+))cation,which could serve as a damper to alleviate the mechanical stress caused by lattice oscillations,compared to the rigid phenethyl methylamine(PEA^(+))*** demonstrates a significantly lower non-radiative recombination rate,even though the two types of bulky cations have similar chemical passivation effects on perovskite,which might be explained by the suppressed carrier capture process and improved lattice geometry *** resulting PSCs achieve an exceptional power conversion efficiency(PCE)of 25.5%with a record-high opencircuit voltage(V_(OC))of 1.20 V for narrow bandgap perovskite(FAPbI_(3)).The established correlations between electron-phonon coupling and non-radiative decay provide design and screening criteria for more effective passivators for highly efficient PSCs approaching the Shockley-Queisser limit.

关键词： Electron-phonon coupling A-site cation engineering Non-radiative recombination

l_(1)-Smooth SVM with Distributed Adaptive Proximal Stochastic Gradient Descent with Momentum for Fast Brain Tumor Detection

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Computers, Materials & Continua 2024年第5期79卷 1975-1994页

作者： Chuandong Qin Yu cao liqun Meng School of Mathematics and Information Science North Minzu UniversityYinchuan750021China Ningxia Key laboratory of Intelligent Information and Big Data Processing Yinchuan750021China

Brain tumors come in various types,each with distinct characteristics and treatment approaches,making manual detection a time-consuming and potentially ambiguous *** tumor detection is a valuable tool for gaining a deeper understanding of tumors and improving treatment *** learning models have become key players in automating brain tumor *** descent methods are the mainstream algorithms for solving machine learning *** this paper,we propose a novel distributed proximal stochastic gradient descent approach to solve the l_(1)-Smooth Support Vector Machine(SVM)classifier for brain tumor ***,the smooth hinge loss is introduced to be used as the loss function of *** avoids the issue of nondifferentiability at the zero point encountered by the traditional hinge loss function during gradient descent ***,the l_(1) regularization method is employed to sparsify features and enhance the robustness of the ***,adaptive proximal stochastic gradient descent(PGD)with momentum,and distributed adaptive PGDwithmomentum(DPGD)are proposed and applied to the l_(1)-Smooth *** computing is crucial in large-scale data analysis,with its value manifested in extending algorithms to distributed clusters,thus enabling more efficient processing ofmassive amounts of *** DPGD algorithm leverages Spark,enabling full utilization of the computer’s multi-core *** to its sparsity induced by l_(1) regularization on parameters,it exhibits significantly accelerated convergence *** the perspective of loss reduction,DPGD converges faster than *** experimental results show that adaptive PGD withmomentumand its variants have achieved cutting-edge accuracy and efficiency in brain tumor ***-trained models,both the PGD andDPGD outperform other models,boasting an accuracy of 95.21%.

关键词： Support vector machine proximal stochastic gradient descent brain tumor detection distributed computing

Energy-Efficient Driving Strategy for High-Speed Trains with Considering the Checkpoints

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Chinese Journal of Electronics 2024年第3期33卷 847-858页

作者： Zixuan ZHANG Yuan cao Shuai SU State Key laboratory of Rail Traffic Control and Safety Beijing Jiaotong University School of Electronic and Information Engineering Beijing Jiaotong University National Engineering Research Center of Rail Transportation Operation and Control System Beijing Jiaotong University Frontiers Science Center for Smart High-speed Railway System Beijing Jiaotong University

With rising energy prices and concerns about environmental issues,energy-efficient driving strategies(EEDS) for high-speed trains have received a substantial amount of *** particular,energy-saving schemes play a huge role in reducing the energy and operating costs of *** article studies the EEDS of high-speed trains at a given time.A well-posed model is formulated,in which the constraints of the checkpoints,in addition to the speed limits,vehicle dynamics,and discrete control throttle,are first *** a given control sequence,the Karush-Kuhn-Tucker(KKT) conditions are used to obtain the necessary conditions for an *** to several key equations of the necessary conditions,the checkpoint constraints are *** case studies are conducted based on the data of the Beijing-Shanghai high-speed line to illustrate the effectiveness of the proposed approach.

关键词： Energy consumption Costs Simulation Mathematical models Energy efficiency Vehicle dynamics Optimization