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Deciphering and integrating invariants for neural operator learning with various physical mechanisms

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National Science Review 2024年第4期11卷 111-122页

作者： Rui Zhang qi Meng Zhi-ming Ma Academy of Mathematics and Systems Science Chinese Academy of Sciences(CAS) Microsoft Research

Neural operators have been explored as surrogate models for simulating physical systems to overcome the limitations of traditional partial differential equation(PDE) solvers. However, most existing operator learning methods assume that the data originate from a single physical mechanism, limiting their applicability and performance in more realistic scenarios. To this end, we propose the physical invariant attention neural operator(PIANO) to decipher and integrate the physical invariants for operator learning from the PDE series with various physical mechanisms. PIANO employs self-supervised learning to extract physical knowledge and attention mechanisms to integrate them into dynamic convolutional layers.Compared to existing techniques, PIANO can reduce the relative error by 13.6%–82.2% on PDE forecasting tasks across varying coefficients, forces or boundary conditions. Additionally, varied downstream tasks reveal that the PI embeddings deciphered by PIANO align well with the underlying invariants in the PDE systems, verifying the physical significance of PIANO.

关键词： neural operator PDE solver contrastive learning physical invariants

Effects of Hydrogen Charging Time and Pressure on the Hydrogen Embrittlement Susceptibility of X52 Pipeline Steel Material

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Acta Metallurgica Sinica(English Letters) 2024年第2期37卷 293-307页

作者： Hong-Jiang Wan Xiao-qi wu Hong-Liang ming Jian-qiu Wang En-Hou Han School of Materials Science and Engineering University of Science and Technology of ChinaShenyang110016China CAS Key Laboratory of Nuclear Materials and Safety Assessment Institute of Metal ResearchChinese Academy of SciencesShenyang110016China School of Materials Science and Engineering Northeastern UniversityShenyang110819China Institute of Corrosion Science and Technology Guangzhou510530China

The effects of hydrogen charging time and pressure on the hydrogen embrittlement(HE)susceptibility of X52 pipeline steel material are studied by slow strain rate tensile tests.The fracture morphologies of the specimens are observed by scanning electron microscopy.The HE susceptibility of the X52 pipeline steel material increases with an increase in both hydrogen charging time and hydrogen pressure.At a charging time of 96 h,the HE susceptibility index reaches 45.86%,approximately 3.6 times that at a charging time of 0 h.Similarly,a charging pressure of 4 MPa results in a HE susceptibility index of 31.61%,approximately 2.5 times higher than that at a charging pressure of 0.3 MPa.

关键词： Hydrogen embrittlement X52 pipeline steel material Tubular specimen Hydrogen charging time Hydrogen charging pressure

Sequential enantioselective Ugi-4CR/post-Ugi transformation strategy:a precise construction of structurally diverse azaspiro polycyclic scaffolds

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Science China Chemistry 2024年第2期67卷 576-586页

作者： Xiao-Bao wu Jun-Xiu Shi Yi-ming Ou Hua-Jie Jiang Yi-Jun Fang qi-ming Wang Quan Gao Jie Yu Department of Applied Chemistry Anhui Province Engineering Laboratory for Green Pesticide Development and ApplicationAnhui Province Key Laboratory of Crop Integrated Pest ManagementAnhui Agricultural UniversityHefei230036China

A privileged strategy has been developed for the precise construction of enantioenriched azaspiro polycyclic scaffolds.Structurally diverse azaspiro polycycles bearing multiple contiguous stereocenters are obtained with excellent results(up to 99:1 e.r.,>95:5 d.r.) via sequential enantioselective four-component Ugi reactions/post-Ugi transformations with substrates containing prerequisite functional groups in the presence of anionic stereogenic-at-cobalt(Ⅲ) complexes.

关键词： asymmetric catalysis post-Ugi transformation anionic stereogenic-at-cobalt(Ⅲ)complex azaspiro polycyclic scaffold one-pot synthesis

Clinical Value of the Quantitative Flow Ratio to Predict Long-term Target Vessel Failure in Patients with In-stent Restenosis after Drug-coated Balloon Angioplasty

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Current Medical Science 2024年第3期44卷 561-567页

作者： Xiang-qi wu Long-bo LI Wei YOU Zhi-ming wu Lei ZHAO Zhi-hui WANG Pei-na MENG Bin LIU Fei YE Department of Cardiology Nanjing First HospitalNanjing Medical UniversityNanjing210006China Department of Cardiology The Second Hospital of Jilin UniversityJilin130000China

Objective The study sought to investigate the clinical predictive value of quantitative flow ratio(QFR)for the long-term target vessel failure(TVF)outcome in patients with in-stent restenosis(ISR)by using drug-coated balloon(DCB)treatment after a long-term follow-up.Methods This was a retrospective study.A total of 186 patients who underwent DCB angioplasty for ISR in two hospitals from March 2014 to September 2019 were enrolled.The QFR of the entire target vessel was measured offline.The primary endpoint was TVF,including target vessel-cardiac death(TV-CD),target vessel-myocardial infarction(TV-MI),and clinically driven-target vessel revascularization(CD-TVR).Results The follow-up time was 3.09±1.53 years,and 50 patients had TVF.The QFR immediately after percutaneous coronary intervention(PCI)was significantly lower in the TVF group than in the no-TVF group.Multivariable Cox regression analysis indicated that the QFR immediately after PCI was an excellent predictor for TVF after the long-term follow-up[hazard ratio(HR):5.15×10−5(6.13×10−8−0.043);P<0.01].Receiver-operating characteristic(ROC)curve analysis demonstrated that the optimal cut-off value of the QFR immediately after PCI for predicting the long-term TVF was 0.925(area under the curve:0.886,95%confidence interval:0.834–0.938;sensitivity:83.40%,specificity:88.00;P<0.01).In addition,QFR≤0.925 post-PCI was strongly correlated with the TVF,including TV-MI and CD-TVR(P<0.01).Conclusion The QFR immediately after PCI showed a high predictive value of TVF after a long-term follow-up in ISR patients who underwent DCB angioplasty.A lower QFR immediately after PCI was associated with a worse TVF outcome.

关键词： percutaneous coronary intervention in-stent restenosis target vessel failure quantitative flow ratio

Hollow Metal-Organic Framework/MXene/Nanocellulose Composite Films for Giga/Terahertz Electromagnetic Shielding and Photothermal Conversion

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Nano-Micro Letters 2024年第9期16卷 161-179页

作者： Tian Mai Lei Chen Pei‑Lin Wang qi Liu ming‑Guo Ma Research Center of Biomass Clean Utilization MOE Engineering Research Center of Forestry Biomass Materials and BioenergyBeijing Key Laboratory of Lignocellulosic ChemistryCollege of Materials Science and TechnologyBeijing Forestry UniversityBeijing 100083People’s Republic of China State Silica-Based Materials Laboratory of Anhui Province Bengbu 233000People’s Republic of China

With the continuous advancement of communication technology,the escalating demand for electromagnetic shielding interference(EMI)materials with multifunctional and wideband EMI performance has become urgent.Controlling the electrical and magnetic components and designing the EMI material structure have attracted extensive interest,but remain a huge challenge.Herein,we reported the alternating electromagnetic structure composite films composed of hollow metal-organic frameworks/layered MXene/nanocellulose(HMN)by alternating vacuum-assisted filtration process.The HMN composite films exhibit excellent EMI shielding effectiveness performance in the GHz frequency(66.8 dB at Kaband)and THz frequency(114.6 dB at 0.1-4.0 THz).Besides,the HMN composite films also exhibit a high reflection loss of 39.7 dB at 0.7 THz with an effective absorption bandwidth up to 2.1 THz.Moreover,HMN composite films show remarkable photothermal conversion performance,which can reach 104.6℃under 2.0 Sun and 235.4℃under 0.8 W cm^(−2),respectively.The unique micro-and macrostructural design structures will absorb more incident electromagnetic waves via interfacial polarization/multiple scattering and produce more heat energy via the local surface plasmon resonance effect.These features make the HMN composite film a promising candidate for advanced EMI devices for future 6G communication and the protection of electronic equipment in cold environments.

关键词： Metal-organic frameworks MXene Nanocellulose Electromagnetic shielding Photothermal conversion

Fractal model of spontaneous imbibition in low-permeability reservoirs coupled with heterogeneity of pore seepage channels and threshold pressure

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Petroleum Science 2024年第2期21卷 1002-1017页

作者： ming-Sheng Zuo Hao Chen Xi-Liang Liu Hai-Peng Liu Yi wu Xin-Yu qi National Key Laboratory of Petroleum Resources and Engineering China University of Petroleum(Beijing)Beijing102249China College of Safety and Ocean Engineering China University of Petroleum(Beijing)Beijing102249China

Spontaneous imbibition(SI)is an important mechanism for enhancing oil recovery in low-permeability reservoirs.Due to the strong heterogeneity,and the non-Darcy flow,the construction of SI model for lowpermeability reservoirs is extremely challenging.Commonly,traditional SI models based on single or averaged capillary tortuosity ignore the influence of heterogeneity of pore seepage channels and the threshold pressure(TP)on imbibition.Therefore,in this work,based on capillary model and fractal theory,a mathematical model of characterizing SI considering heterogeneity of pore seepage channels is established.On this basis,the threshold pressure was introduced to determine the pore radius at which the wetted phase can displace oil.The proposed new SI model was verified by imbibition experimental data.The study shows that for weakly heterogeneous cores with permeability of 0-1 m D,the traditional SI model can characterize the imbibition process relatively accurately,and the new imbibition model can increase the coefficient of determination by 1.05 times.However,traditional model has serious deviations in predicting the imbibition recovery for cores with permeability of 10-50 m D.The new SI model coupling with heterogeneity of pore seepage channels and threshold pressure effectively solves this problem,and the determination coefficient is increased from 0.344 to 0.922,which is increased by2.68 times.For low-permeability reservoirs,the production of the oil in transitional pores(0.01-0.1μm)and mesopores(0.1-1μm)significantly affects the imbibition recovery,as the research shows that when the heterogeneity of pore seepage channels is ignored,the oil recovery in transitional pores and mesopores decreases by 7.54%and 4.26%,respectively.Sensitivity analysis shows that increasing interfacial tension,decreasing contact angle,oil-water viscosity ratio and threshold pressure will increase imbibition recovery.In addition,there are critical values for the influence of these factors on the imbibition recovery,which provides theoret

关键词： Spontaneous imbibition Low-permeability reservoir Fractal model Threshold pressure Capillary tube

Adaptive sampling for corrugated plate digitization using a laser displacement sensor

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Science China(Technological Sciences) 2024年第5期67卷 1510-1523页

作者： wu ChengXing qi qi CHEN BaiJin YANG JiXiang DING Han State Key Laboratory of Intelligent Manufacturing Equipment and Technology School of Mechanical Science and EngineeringHuazhong University of Science and TechnologyWuhan430074China State Key Laboratory of Intelligent Manufacturing Equipment and Technology School of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhan430074China

The surface quality of a corrugated plate directly determines the heat transfer property of the thermal power mechanical apparatus.Traditional detection methods are impractical for real-world production,being slow and destructive.In contrast,the point laser displacement sensor,employing the optical triangle method,emerges as a promising device for assessing parts with variable curvature and highly reflective surfaces.Despite its benefits,high-density sampling by an innate frequency introduces challenges such as data redundancy and a poor signal-to-noise ratio,potentially affecting the efficiency and precision of subsequent data processing.To address these challenges,adjustable frequency data sampling has been developed for this sensor,allowing adaptive sampling for corrugated plate digitization.The process begins with surface digitization to extract discrete points,which are transformed into intersection curves using the B-spline fitting technique.Subsequently,dominant points are identified,considering multigeometric constraints for curvature and arch height.Finally,the sampling signal is adjusted based on the distribution information of dominant points.Comparative results indicate that the proposed method effectively minimizes redundant sampling without compromising the accurate capture of essential geometric features.

关键词： corrugated plate laser displacement sensor adaptive sampling dominant point curvature arch height

NbN quantum dots anchored hollow carbon nanorods as efficient polysulfide immobilizer and lithium stabilizer for Li-S full batteries

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Journal of Energy Chemistry 2024年第1期88卷 260-271,I0007页

作者： Fei Ma Zhuo Chen Katam Srinivas Ziheng Zhang Yu wu Dawei Liu Hesheng Yu Yue Wang Xinsheng Li ming-qiang Zhu qi wu Yuanfu Chen School of Integrated Circuit Science and Engineering and State Key Laboratory of Electronic Thin Films and Integrated DevicesUniversity of Electronic Science and TechnologyChengdu 610054SichuanChina College of Science and Institute of Oxygen Supply Center of Tibetan Studies(Everest Research Institute)Tibet UniversityLhasa 850000TibetChina College of Mechanical and Electronic Engineering Northwest A&F UniversityXianyang 712100ShaanxiChina

The shuttle effect of lithium polysulfides(LiPSs)and uncontrollable lithium dendrite growth seriously hinder the practical application of lithium-sulfur(Li-S)batteries.To simultaneously address such issues,monodispersed Nb N quantum dots anchored on nitrogen-doped hollow carbon nanorods(NbN@NHCR)are elaborately developed as efficient Li PSs immobilizer and Li stabilizer for high-performance Li-S full batteries.Density functional theory(DFT)calculations and experimental characterizations demonstrate that the sulfiphilic and lithiophilic NbN@NHCR hybrid can not only efficiently immobilize the soluble Li PSs and facilitate diffusion-conversion kinetics for alleviating the shuttling effect,but also homogenize the distribution of Li+ions and regulate uniform Li deposition for suppressing Li-dendrite growth.As a result,the assembled Li-S full batteries(NbN@NHCR-S||Nb N@NHCR-Li)deliver excellent long-term cycling stability with a low decay rate of 0.031%per cycle over 1000 cycles at high rate of 2 C.Even at a high S loading of 5.8 mg cm^(-2)and a low electrolyte/sulfur ratio of 5.2μL mg^(-1),a large areal capacity of 6.2 mA h cm^(-2)can be achieved in Li-S pouch cell at 0.1 C.This study provides a new perspective via designing a dual-functional sulfiphilic and lithiophilic hybrid to address serious issues of the shuttle effect of S cathode and dendrite growth of Li anode.

关键词： Dual-functional host NbN quantum dots Shuttle effect Dendrite-free Li anode Li-S full batteries

Enhanced hydrogen evolution reaction in FePt film with remanence due to decrease in domain walls

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Rare Metals 2024年第3期43卷 1108-1115页

作者： Hong Hong Dong-Xue Liu Jun Li Jun-ming Li Li-qian wu Bo Yang qing-qi Cao Dun-Hui Wang National Laboratory of Solid State Microstructures Collaborative Innovation Center of Advanced MicrostructuresJiangsu Provincial Key Laboratory for NanotechnologySchool of PhysicsNanjing UniversityNanjing210093China Hangzhou Dianzi University Hangzhou310018China Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education) School of Material Science and EngineeringNortheastern UniversityShenyang110819China

As an effective strategy to improve the properties of electrocatalysts,magnetic field-assisted electrocatalytic water splitting has attracted increasing attention recently.However,the corresponding enhancements mostly depend on the exertion of an external magnetic field during electrochemical reactions,which results in a high cost of industrial production,and makes the magnetic field manipulation of electrocatalysis become a challenging task.In this work,instead of the external magnetic field,a bias magnetic field is self-supplied by the remanence state of a ferromagnetic electrocatalyst of FePt.Owing to the assistance of this bias magnetic field,the FePt film in the remanence state shows the overpotential of 229 mV during hydrogen evolution reaction,which is much lower than that in its demagnetization state(283 mV).Our findings demonstrate that the remanence in ferromagnetic electrocatalysts can improve the catalytic performance,which is attributed to the decrease in domain walls.

关键词： Remanence Magnetic domains Electrocatalysis Hydrogen evolution reaction(HER)