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Probing the electric double layer structure at nitrogen-doped graphite electrodes by constant-potential molecular dynamics simulations

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Journal of Energy Chemistry 2024年第6期93卷 299-305,I0008页

作者： Legeng Yu Nan Yao Yu-Chen Gao Zhong-Heng Fu Bo Jiang Ruiping Li Cheng Tang Xiang Chen Tsinghua center for Green Chemical engineering Electrification(CCEE) Department of Chemical EngineeringTsinghua UniversityBeijing 100084China Beijing advanced Innovation center for Materials Genome engineering Institute for Advanced Materials and TechnologyUniversity of Science and Technology BeijingBeijing 100083China National Materials Corrosion and Protection Data center University of Science and Technology BeijingBeijing 100083China Ordos Carbon Neutral Research and Application Co. Ltd.Ordos 017010Inner Mongoli1China institute for Carbon Neutrality Tsinghua UniversityBeijing 100084China center for Next-Generation Energy Materials and School of Chemical engineering Sungkyunkwan University2066 Seobu-roJangan-guSuwon-siGyeonggi-do 16419Republic of Korea

Electric double layer(EDL)is a critical topic in electrochemistry and largely determines the working performance of lithium ***,atomic insights into the EDL structures on heteroatom-modified graphite anodes and EDL evolution with electrode potential are very ***,a constant-potential molecular dynamics(CPMD)method is proposed to probe the EDL structure under working conditions,taking N-doped graphite electrodes and carbonate electrolytes as an *** interface model was developed,incorporating the electrode potential and atom *** a result,an insightful atomic scenario for the EDL structure under varied electrode potentials has been established,which unveils the important role of doping sites in regulating both the EDL structures and the following electrochemical reactions at the atomic ***,the negatively charged N atoms repel the anions and adsorb Li~+at high and low potentials,*** preferential adsorption suggests that Ndoped graphite can promote Li~+desolvation and regulate the location of Li~+*** CPMD method not only unveils the mysterious function of N-doping from the viewpoint of EDL at the atomic level but also applies to probe the interfacial structure on other complicated electrodes.

关键词： Lithium batteries Graphite N-doping Electric double layer Molecular dynamics Constant potential method Electrode potential

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Constructal design of printed circuit recuperator for S-CO_(2)cycle via multi-objective optimization algorithm

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Science China(Technological Sciences) 2024年第1期67卷 285-294页

作者： DAN ZhiSong FENG HuiJun CHEN LinGen LIAO NaiBing GE YanLin institute of Thermal Science and Power engineering Wuhan Institute of TechnologyWuhan 430205China College of Power engineering Naval University of EngineeringWuhan 430033China Hubei Provincial engineering Technology Research center of Green Chemical Equipment Wuhan 430205China School of Mechanical&Electrical engineering Wuhan Institute of TechnologyWuhan 430205China AECC Hunan Aviation Powerplant Research institute Zhuzhou 412002China

Based on a constructal theory,the structure design of a printed circuit recuperator with a semicircular heat transfer channel for supercritical CO_(2)cycle is carried ***,a complex function composed of weighted sum of the reciprocal of total heat transfer rate and total pumping power consumption is regarded as an optimization objective,and total volumes of the recuperator and heat transfer channel are regarded as *** optimal heat transfer channel radius and minimum complex function of the recuperator are *** turns out that heat transfer rate,pumping power consumption,and complex function under the optimal construct of recuperator are reduced by 15.10%,82.44%,and 32.33%,*** exists the optimal single plate channel number which results in the double minimum complex ***,for the purpose of minimizing the reciprocal of heat transfer rate and pumping power consumption,NSGA-II algorithm is used to achieve multi-objective optimization,and the minimum deviation index derived by the decision-making methods is 0.076,which can be taken as multi-objective optimal design scheme for printed circuit recuperator with semicircular heat transfer *** findings presented here can serve as theoretical recommendations for the structure design of printed circuit recuperator.

关键词： constructal theory supercritical CO_(2)cycle printed circuit heat exchanger heat transfer rate pumping power consumption multi-objective optimization

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Hydrothermal hydrogenation/deoxygenation of palmitic acid to alkanes over Ni/activated carbon catalyst

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Chinese Journal of Chemical engineering 2024年第2期66卷 8-18页

作者： Min Lin Yuhao Yan Xiaoxian Li Rui Li Yulong Wu MOE engineering center of Forestry Biomass Materials and Bioenergy Beijing Forestry UniversityBeijing 100083China institute of Nuclear and New Energy Technology Tsinghua UniversityBeijing 100084China Key Laboratory of advanced Reactor engineering and Safety of Ministry of Education Tsinghua UniversityBeijing 100084China

To produce paraffin from hydrogenation/deoxygenation of palmitic acid,model compound of bio-oil obtained by hydrothermal liquefaction(HTL)of microalgae has been an attractive focus in recent *** order to avoid energy-intensive separation process of water and bio-oil,it is of importance that deoxygenation upgrading of fatty acids under hydrothermal conditions similar to HTL ***,it is the first time to explore the application of activated carbon(AC)-supported non-noble-metal catalysts,such as Ni,Co,and Mo,and so on,in the hydrothermal hydrogenation/deoxygenation of long-chain fatty acids,and the obtained Ni/AC-H(the Ni/AC was further H_(2)pre-reduced)is one of the best *** addition,it is found that the catalytic activity can be further improved by H_(2)pre-reduction of *** results that are more low valences of nickel and oxygen vacancy can be obtained after H_(2)pre-reduction,thus significant promoting the deoxygenation especially the decarbonylation pathway of fatty *** total alkanes yield can reaches 95.9%at optimal conditions(280℃,360 min).This work confirmed that the low-priced AC-supported non-noble-metal catalysts have great potential compared with the noble-metal catalyst,in hydrothermal upgrading of bio-oil.

关键词： Bio-oil Fatty acids Deoxygenation Hydrothermal upgrading

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The Effect of Spironolactone Loading on the Properties of 3D-Printed Polycaprolactone/Gold Nanoparticles Composite Scaffolds for Myocardial Tissue engineering

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Journal of Bionic engineering 2024年第2期21卷 924-937页

作者： Sharareh Ghaziof Shahrokh Shojaei Mehdi Mehdikhani Mohammad Khodaei Milad Jafari Nodoushan Department of Biomedical engineering Central Tehran BranchIslamic Azad UniversityTehran***Iran Stem Cells Research center Tissue Engineering and Regenerative Medicine InstituteCentral Tehran BranchIslamic Azad UniversityTehran***Iran Department of Biomedical engineering Faculty of EngineeringUniversity of IsfahanIsfahan***Iran Materials engineering Group Golpayegan College of EngineeringIsfahan University of TechnologyGolpayegan87717-67498Iran Hard Tissue engineering Research center Tissue Engineering and Regenerative Medicine InstituteCentral Tehran BranchIslamic Azad UniversityTehran***Iran

Engineered cardiac constructs(ECC)aid in the progression of regenerative medicine,disease modeling and targeted drug delivery to adjust and aim the release of remedial combination as well as decrease the side effects of *** this research,polycaprolactone/gold nanoparticles(PCL/GNPs)three-dimensional(3D)composite scaffolds were manufactured by 3D printing using the fused deposition modeling(FDM)method and then coated with gelatin/spironolactone(GEL/SPL).Scanning electron microscopy(SEM)and Fourier transform-infrared spectroscopy(FTIR–ATR)were applied to characterize the ***,drug release,biodegradation,behavior of the myoblasts(H9C2)cell line,and cytotoxicity of the 3D scaffolds were *** microstructural observation of the scaffolds reported interconnected pores with 150–300µm in *** 3D scaffolds were degraded significantly after 28 days of immersion in stimulated body fluid(SBF),with the maximum rate of GEL-coated 3D *** release from cross-linked GEL coating demonstrated the excess of drug release over time,and according to the control release systems,the drug delivery systems(DDS)went into balance after the 14th *** addition,cell culture study showed that with the addition of GNPs,the proliferation of(H9C2)was enhanced,and with GEL/SPL coating the cell attachment and viability were improved *** findings suggested that PCL/GNPs 3D scaffolds coated with GEL/SPL can be an appropriate choice for myocardial tissue engineering.

关键词： Polycaprolactone Gold nanoparticles Drug delivery systems Spironolactone Cell behavior Myoblasts

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Natural high-porous diatomaceous-earth based self-floating aerogel for efficient solar steam power generation

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Green Energy & Environment 2024年第2期9卷 378-389页

作者： Aitang Zhang Kai Wang Md Julker Nine Mengyu Cao Hanwen Zong Zhiqiang Liu Hanwen Guo Jingquan Liu Dusan Losic College of Materials Science and engineering Institute for Graphene Applied Technology InnovationCollaborative Innovation Center for Marine Biomass Fibers Materials and Textiles of Shandong ProvinceQingdao UniversityQingdao266071China The University of Adelaide School of Chemical Engineering and Advanced MaterialsARC Graphene Research HubNorth Engineering BuildingN206 AdelaideSA 5005Australia

The application of solar steam generation in seawater desalination is an effective way to solve the shortage of fresh water *** present,many kinds of photothermal conversion materials have been developed and used as evaporators in seawater ***,some evaporators need additional thermal insulation or water supply devices to achieve efficient photothermal *** addition,their complex,time consuming and no scalable preparation process,high cost of raw materials and poor salt resistance hinder the practical application of these *** to its distinctive nanoporous structure,diatomite as fossilized single-cells algae diatoms is a promising natural silica-based material for seawater *** are taken from sea and that makes true sense to use them in the ***,we report the first example of synthesis robust three-dimensional(3D)natural-diatomite composite by assembling polyaniline nanoparticles covered diatomite into the polyvinyl alcohol pre-treated melamine foam frameworks and demonstrate its application as new evaporator for seawater *** porous framework does not only improve the sunlight scattering efficiency,but also offer large network of channels for water *** inherent mechanism behind salt desalination process involves the absorption of water molecules on the surface of the internal silica micro-nano pores,and evaporation under the heat induced by the polyaniline absorbed ***,the metal ions are segregated by many available pores and channels to achieve the self-desalting *** developed evaporator possesses the superiority of multi-stage pore structure,strong hydrophilicity,low thermal conductivity,excellent light absorption,fast water transportation and salt-resistant crystallization as well as good *** evaporation rate without an additional device is found to be 1.689 kg m^(-2)h^(-1)under 1-Sun irradiation,and the energy conversion efficiency is as

关键词： Diatomite Micro/nanopores Polyaniline Three-dimensional composite Solar steam generation

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MOF-derived Cu embedded into N-doped mesoporous carbon as a robust support of PdAu nanocatalysts for ethanol electrooxidation

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Rare Metals 2024年第3期43卷 1083-1094页

作者： Yu-Fu Huang Peng Wu Jun-Ping Tang Jian Yang Jing Li Shuai Chen Xue-Ling Zhao ChengChen Bin-Wei Zhang Yan-Yun Ma Wei-Heng Shi Dong-Hai Lin Shi-Gang Sun School of Energy and Materials Shanghai Engineering Research Center of Advanced Thermal Functional MaterialsShanghai Key Laboratory of Engineering Materials Application and EvaluationShanghai Polytechnic UniversityShanghai201209China State Key Laboratory of Physical Chemistry of Solid Surfaces Department of ChemistryCollege of Chemistry and Chemical EngineeringXiamen UniversityXiamen361005China School of Chemistry and Chemical engineering Chongqing UniversityChongqing401331China center of advanced Energy Technology and Electrochemistry Institute of Advanced Interdisciplinary StudiesChongqing UniversityChongqing400044China institute of Functional Nano&Soft Materials(FUNSOM) Jiangsu Key Laboratory for Carbon-Based Functional Materials&DevicesSoochow UniversitySuzhou215123China Department of Materials Science and engineering Drexel UniversityPhiladelphiaPA19104USA

Metal-organic frameworks(MOFs)h ave attracted widespread attention due to their large surface area and porous *** designing the nanostructures of MOFs to promote their application in ethanol electrooxidation is still a ***,a novel Cu-NCNs(Cu-nitrogen-doped carbon nanotubes)support was synthesized by pyrolysis of melamine(MEL)and Cu-ZIF-8 together,and then,Pd-Au nanoalloys were loaded by sodium borohydride reduction method to prepare PdAu@Cu-NCNs *** generating mesoporous carbon with high specific surface area and favorable electron and mass transport can be used as a potential excellent carrier for PdAu *** addition,the balance of catalyst composition and surface structure was tuned by controlling the content of Pd and ***,the best-performed Pd_(2)Au_(2)@Cu-NCN-1000-2(where 1000 means the carrier calcination temperature,and 2 means the calcination constant temperature time)catalyst exhibits better long-term stability and electrochemical activity for ethanol oxidation in alkaline media(4.80 A·mg^(-1)),which is 5.05 times higher than that of commercial Pd/C(0.95 A·mg^(-1)).Therefore,this work is beneficial to further promoting the application of MOFs in direct ethanol fuel cells(DEFCs)and can be used as inspiration for the design of more efficient catalyst support structures.

关键词： Metal-organic frameworks(MOFs) N-doped Mesoporous carbon PdAu Ethanol electrooxidation

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Influence of nano-mechanical evolution of Ti_(3)AlC_(2) ceramic on the arc erosion resistance of Ag-based composite electrical contact material

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Journal of advanced Ceramics 2024年第2期13卷 176-188页

作者： Xuelian Wu Chengzhe Wu Xinpeng Wei Wanjie Sun Chengjian Ma Yundeng Zhang Gege Li Liming Chen Dandan Wang Peigen Zhang Zhengming Sun Jianxiang Ding School of Materials Science and engineering Anhui University of TechnologyMa’anshan 243032China Analytical and Testing center Yancheng Institute of TechnologyYancheng 224051China School of Materials Science and engineering Changzhou UniversityChangzhou 213164China Jiangsu Key Laboratory of advanced Metallic Materials School of Materials Science and EngineeringSoutheast UniversityNanjing 211189China

Al-containing MAX phase ceramic has demonstrated great potential in the field of high-performance low-voltage electrical contact *** the anti-arc erosion mechanism of the MAX phase is crucial for further improving performance,but it is not *** this study,Ag/Ti_(3)AlC_(2) electrical contact material was synthesized by powder metallurgy and examined by nanoindentation techniques such as constant loading rate indentation,creep testing,and continuous stiffness *** results indicated a gradual degradation in the nano-mechanical properties of the Ti_(3)AlC_(2) reinforcing phase with increasing arc erosion times,although the rate of this degradation appeared to decelerate over arc erosion ***,continuous stiffness measurements highlighted the uneven mechanical properties within Ti_(3)AlC_(2),attributing this heterogeneity to the phase’s *** the early(1-100 times)and intermediate(100-1000 times)stages of arc erosion,the decline in the nano-mechanical properties of Ti_(3)AlC_(2) was primarily ascribed to the decomposition of Ti_(3)AlC_(2) and limited surface *** the later stage of arc erosion(1000-6200 times),the inner region of Ti_(3)AlC_(2) also sustained arc damage,but a thick oxide layer formed on its surface,enhancing the mechanical properties and overall arc erosion resistance of the Ag/Ti_(3)AlC_(2).

关键词： MAX phase nano-mechanical properties decomposition surface oxidation anti-arc erosion mechanism

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Enhancement of–OH content on mechanical properties of antiperovskite solid electrolytes

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Nano Research 2024年第7期17卷 6139-6146页

作者： Zunqiu Xiao Huaying Wang Ningyuan Cai Yutong Li Kejia Xiang Wei Wei Tao Ye Zhongtai Zhang Shitong Wang Zilong Tang State Key Lab of New Ceramics and Fine Processing School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China College of New Energy Advanced Chemical Engineering and Energy Materials Research CenterChina University of Petroleum(East China)Qingdao 266580China Department of Nuclear Science and engineering Massachusetts Institute of TechnologyCambridgeMA 02139USA

All-solid-state batteries,renowned for their enhanced safety and high energy density,have garnered broad *** solid electrolytes are highly anticipated for their balanced ***,their high Young’s modulus and inadaptability to volume change during cycling lead to poor contact and eventual battery *** this work,Young’s modulus of Li_(1+x)(OH)_(x)Cl samples is lowered to a level comparable to that of sulfide by regulating the–OH *** the–OH content increases,Young’s modulus of Li_(1+x)(OH)_(x)Cl samples decreases *** may be due to the local aggregation of–OH groups,forming cavities similar to LiOH structure,which reduces the bonding of the *** the premise of high Li-ion conductivity and electrochemical stability,the lowered Young’s modulus improves the contact between the solid electrolyte and the electrodes,forming a strong and stable interfacial layer,thereby improving interfacial and cycling *** symmetrical lithium metal cell shows excellent cycle performance of 600 h,and the assembled LiFePO_(4)|Li_(2.4)(OH)1.4Cl|Li cell shows significantly enhanced cycling endurance with 80%capacity retention after 150 *** work not only emphasizes the crucial importance of Young’s modulus in improving interface issues but also offers innovative approaches to advance the mechanical properties of solid electrolytes.

关键词： mechanical properties -OH content anti-perovskite solid electrolytes Li-ion batteries

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Passively stable 0.7-octave microcombs in thin-film lithium niobate microresonators

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Chinese Optics Letters 2024年第5期22卷 53-56页

作者：赵泽兴王晨宇邱静远叶志霖尹志军王振林贾琨鹏田晓慧谢臻达祝世宁 National Laboratory of Solid State Microstructures School of Electronic Science and EngineeringSchool of PhysicsCollege of Engineering and Applied Sciencesand Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210093China Nanzhi institute of advanced Optoelectronic Integration Technology Co. Ltd.Nanjing 210093China

The optical frequency comb based on microresonators(microcombs)is an integrated coherent light source and has the potential to promise a high-precision frequency standard;self-reference and a long-term stable microcomb are the keys to this ***,we demonstrated a 0.7-octave spectrum Kerr comb via dispersion engineering in a thin-film lithium niobate microresonator,and the single-soliton state can be accessed passively with long-term stability over 3 *** such a robust broadband coherent comb source using thin-film lithium niobate,a fully stabilized microcomb can be expected for massive practical applications.

关键词： thin-film lithium niobate soliton microcomb photorefractive effect

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Novel C_(sf)/SiBCN composites prepared by densifying C_(sf)/MA-SiBCN with the PIP process:Oxidation behavior and damage mechanism

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Journal of advanced Ceramics 2024年第5期13卷 666-678页

作者： Wenhao Dou Daxin Li Bingzhu Wang Zhihua Yang Jun Chen Dechang Jia Ralf Riedel Yu Zhou institute for advanced Ceramics School of Materials Science and EngineeringHarbin Institute of TechnologyHarbin 150001China Key Laboratory of advanced Structural-Functional Integration Materials and Green Manufacturing Technology Harbin Institute of TechnologyHarbin 150001China Chongqing Research institute of HIT Chongqing 401135China Beijing institute of Control engineering Beijing 100094China Institut für Materialwissenschaft Technische Universität DarmstadtDarmstadt D-64287Germany School of Materials Science and engineering Harbin Institute of Technology(Shenzhen)Shenzhen 518055China

To improve the oxidation resistance of short carbon fiber(C_(sf))-reinforced mechanically alloyed SiBCN(MA-SiBCN)(C_(sf)/MA-SiBCN)composites,dense amorphous C_(sf)/SiBCN composites containing both MA-SiBCN and polymer-derived ceramics SiBCN(PDCs-SiBCN)were prepared by repeated polymer infiltration and pyrolysis(PIP)of layered C_(sf)/MA-SiBCN composites at 1100℃,and the oxidation behavior and damage mechanism of the as-prepared C_(sf)/SiBCN at 1300–1600℃ were compared and discussed with those of C_(sf)/*** C_(sf)/MA-SiBCN composites resist oxidation attack up to 1400℃ but fail at 1500℃ due to the collapse of the porous framework,while the PIP-densified C_(sf)/SiBCN composites are resistant to static air up to 1600℃.During oxidation,oxygen diffuses through preexisting pores and the pores left by oxidation of carbon fibers and pyrolytic carbon(PyC)to the interior of the *** to the oxidative coupling effect of the MA-SiBCN and PDCs-SiBCN matrices,a relatively continuous and dense oxide layer is formed on the sample surface,and the interfacial region between the oxide layer and the matrix of the as-prepared composite contains an amorphous glassy structure mainly consisting of Si and O and an incompletely oxidized but partially crystallized matrix,which is primarily responsible for improving the oxidation resistance.

关键词： mechanically alloyed SiBCN(MA-SiBCN) polymer-derived ceramics SiBCN(PDCs-SiBCN) short carbon fiber-reinforced SiBCN(C_(sf)/SiBCN)composites polymer infiltration and pyrolysis(PIP) oxidation damage mechanism

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