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npj Computational Materials 2022年第1期8卷 1434-1442页

作者： Tim Hsu Tuan Anh Pham Nathan Keilbart stephen Weitzner James Chapman Penghao Xiao s.roger qiu Xiao Chen Brandon C.Wood Center for Applied scientific Computing Lawrence Livermore National LaboratoryLivermoreCAUSA Materials science Division Lawrence Livermore National LaboratoryLivermoreCAUSA Department of Physics and Atmospheric science Dalhousie UniversityHalifaxNSCanada

Graph neural networks are attractive for learning properties of atomic structures thanks to their intuitive graph encoding of atoms and ***,conventional encoding does not include angular information,which is critical for describing atomic arrangements in disordered *** this work,we extend the recently proposed ALIGNN(Atomistic Line Graph Neural Network)encoding,which incorporates bond angles,to also include dihedral angles(ALIGNN-d).This simple extension leads to a memory-efficient graph representation that captures the complete geometry of atomic ***-d is applied to predict the infrared optical response of dynamically disordered Cu(II)aqua complexes,leveraging the intrinsic interpretability to elucidate the relative contributions of individual structural *** and dihedral angles are found to be critical contributors to the fine structure of the absorption response,with distortions that represent transitions between more common geometries exhibiting the strongest absorption *** directions for further development of ALIGNN-d are discussed.

关键词： representation disordered absorption

Challenges and prospects for room temperature solid-state sodiumsulfur batteries

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Nano Research 2024年第3期17卷 1402-1426页

作者： Yashuang qiu Jing Xu Research Center of Grid Energy storage and Battery Application School of Electrical and Information EngineeringZhengzhou UniversityZhengzhou 450001China

Room temperature sodium-sulfur(Na-s)batteries,known for their high energy density and low cost,are one of the most promising next-generation energy storage ***,the polysulfide shuttling and uncontrollable Na dendrite growth as well as safety issues caused by the use of organic liquid electrolytes in Na-s cells,have severely hindered their ***-state electrolytes instead of liquid electrolytes are considered to be the most direct and effective solution to solve the above ***,its practical application is still greatly challenged due to the poor interfacial compatibility between the all-solid-state electrolytes and the anode/cathode,ionic conductivity,and the shuttle effect caused by the presence of liquid phase in the quasi-solid-state *** paper presents a comprehensive review of solid-state Na-s batteries from the perspective of regulating interfacial compatibility and improving ionic conductivity as well as suppressing polysulfide *** to different components,solid-state electrolytes were divided into five categories:solid inorganic electrolytes,solid polymer electrolytes,polymer/inorganic solid hybrid electrolytes,gel polymer electrolytes,and liquid–solid inorganic hybrid ***,the prospect of developing high performance solid-state electrolytes to improve the cycling stability of room temperature Na-s cells is envisaged.

关键词： sodium-sulfur batteries solid-state electrolytes ionic conductivity polysulfide shuttling interfacial compatibility

Electrochemical conversion of organic compounds and inorganic small molecules

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science China Chemistry 2024年第10期67卷 3223-3246页

作者： Weimei Zeng Youai qiu Department of Chemistry Nankai UniversityTianjin 300071China

Electrochemical synthesis presents a facile and sustainable strategy to produce valuable *** review summarizes the most recent advances in electrosynthesizing value-added compounds with inorganic small ***“small molecules”refers to a broad spectrum of chemicals,we mainly focus on the electrochemical conversion of CO_(2),H_(2)O/D_(2)O,NH_(3)and sO_(2)until March *** review intends to compare the results and display general trends throughout the field,with an emphasis on the substrate scope and mechanical ***,we propose several techniques and protocols that can enable a more fundamental understanding of the electrochemical reaction involving inorganic small molecules and help drive this methodology toward commercialization.

关键词： electrochemical synthesis inorganic small molecule organic synthesis carbon dioxide water

Effects of freeze-thaw cycles on sandstone in sunny and shady slopes

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第7期16卷 2503-2515页

作者： Dian Xiao Xiaoyan Zhao Corrado Fidelibus Roberto Tomás qiu Lu Hongwei Liu Academy of Railway sciences Corporation Limited BeijingChina Faculty of Geosciences and Environmental Engineering Southwest Jiaotong UniversityChengduChina Department of Civil Engineering University of AlicanteAlicanteSpain Department of Innovation Engineering University of SalentoLecceItaly Department of Earth and Environmental sciences University of Milano BicoccaMilanItaly

A growing rock engineering activity in cold regions is facing the threat of freeze-thaw(FT)weathering,especially in high mountains where the sunny-shady slope effects strongly control the difference in weathering behavior of *** this paper,an investigation of the degradation of petrophysical characteristics of sandstone specimens subjected to FT cycle tests to simulate the sunny-shady slope effects is *** this aim,non-destructive and repeatable testing techniques including weight,ultrasonic waves,and nuclear magnetic resonance methods on standard specimens were *** the sunny slope specimens,accompanied by the enlargement of small pores,100 FT cycles caused a significant decrease in P-wave velocity with an average of 23%,but a consistent rise of 0.18%in mass loss,34%in porosity,67%in pore geometrical mean radius,and a remarkable 14.5-fold increase in ***,slight changes with some abnormal trends in physical parameters of the shady slope specimens were observed during FT cycling,which can be attributed to superficial granular disaggregation and pore throat *** shocks enhance rock weathering on sunny slopes during FT cycles,while FT weathering on shady slopes is restricted to the small pores and the superficial *** two factors are primarily responsible for the differences in FT weathering intensity between sunny and shady *** conclusions derived from the interpretation of the experimental results may provide theoretical guidance for the design of slope-failure prevention measures and the selection of transportation routes in cold mountainous regions.

关键词： sunny-shady slope Freeze and thaw Pore structure Tight rocks Talus slope Cold regions

Enhanced service stability and thermoelectric performance in Cu_(2)−δsebased composites

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science China Materials 2024年第7期67卷 2369-2370页

作者： Pengfei qiu Xun shi state Key Laboratory of High Performance Ceramics and superfine Microstructure Shanghai Institute of CeramicsChinese Academy of SciencesShanghai 200050China

Thermoelectric(TE)materials can directly convert the industrial waste heat into useful electricity based on the seebeck effect,providing a promising way to tackle the environmental pollution and global energy crisis[1].In the past several decades,many new high-performance TE materials have been discovered to enrich the TE *** them,Cu_(2)−δse-based TE materials,which are in line with the“phonon-liquid electron-crystal”concept,have sparked widespread interest due to the high TE figure-of-merit(ZT)and the combination of elements that are nontoxic and earth-abundant[2].In 2012,Liu et al.[3]reported a ZT of 1.5 at 1000 K in the stoichiometric Cu_(2)*** alloying s at the se-site,the ZT was enhanced to around 2.0 at 1000 K[4].Via incorporating carbon nanotubes,the ZT was further enhanced to 2.4 at 1000 K[5].Moreover,Yang et al.[6]and Zhou et al.[7]reported that the ZT of Cu_(2)se/BiCuseO composites can reach 2.7–2.8 around 1000 K.

关键词： composites BiCuseO performance

y-Tuning: an efficient tuning paradigm for large-scale pre-trained models via label representation learning

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Frontiers of Computer science 2024年第4期18卷 107-116页

作者： Yitao LIU Chenxin AN Xipeng qiu school of Computer science Fudan UniversityShanghai 200433China

With current success of large-scale pre-trained models(PTMs),how efficiently adapting PTMs to downstream tasks has attracted tremendous attention,especially for PTMs with billions of *** work focuses on designing parameter-efficient tuning paradigms but needs to save and compute the gradient of the whole computational *** this paper,we propose y-Tuning,an efficient yet effective paradigm to adapt frozen large-scale PTMs to specific downstream tasks.y-Tuning learns dense representations for labels y defined in a given task and aligns them to fixed feature *** computing the gradients of text encoder at training phrase,y-Tuning is not only parameterefficient but also *** results show that for DeBERTaxxL with 1.6 billion parameters,y-Tuning achieves performance more than 96%of full fine-tuning on GLUE Benchmark with only 2%tunable parameters and much fewer training costs.

关键词： pre-trained model lightweight fine-tuning paradigms label representation

The First Five Years of a Phase Theory for Complex systems and Networks

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IEEE/CAA Journal of Automatica sinica 2024年第8期11卷 1728-1743页

作者： Dan Wang Wei Chen Li qiu Division of Decision and Control systems KTH Royal Institute of TechnologyStockholm 10044Sweden Department of Mechanics and Engineering science&the state Key Laboratory for Turbulence and Complex systems Peking UniversityBeijing 100871China Hong Kong University of science and Technology Hong KongChinaand also with the Southern University of Science and TechnologyShenzhen 518055China

In this paper,we review the development of a phase theory for systems and networks in its first five years,represented by a trilogy:Matrix phases and their properties;The MIMO LTI system phase response,its physical interpretations,the small phase theorem,and the sectored real lemma;The synchronization of a multi-agent network using phase *** the end,we also summarize a list of ongoing research on the phase theory and speculate what will happen in the next five years.

关键词： Consensus and synchronization matrix phases multi-agent systems phase theory sectored real lemma small phase theorem.

Carbon enhanced nucleophilicity of Na_(3)V_(2)(PO_(4))_(3):A general approach for dendrite-free zinc metal anodes

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Journal of Energy Chemistry 2024年第4期91卷 203-212页

作者： sijun Wang Lingzi Hu Xiaohui Li Dan qiu shunhang qiu Qiancheng Zhou Wenwen Deng Xiaoying Lu Ze Yang Ming qiu Ying Yu Institute of Nanoscience and Nanotechnology School of Physical Science and TechnologyCentral China Normal UniversityWuhan 430079HubeiChina school of Material science and Engineering Suzhou University of Science and TechnologySuzhou 215000JiangsuChina Faculty of science and Technology Technological and Higher Education Institute of Hong KongHong KongChina

Zincophilic property and high electrical conductivity are both very important parameters to design novel Zn anode for aqueous Zn-ion batteries(AZIBs).However,single material is difficult to exhibit zincophilic property and high electrical conductivity at the same ***,originating from theoretical calculation,a zincophilic particle regulation strategy is proposed to address these limitations and carbon coated Na_(3)V_(2)(PO_(4))_(3)is taken as an example to be a protective layer on zinc metal(NVPC@Zn).Na_(3)V_(2)(PO_(4))_(3)(NVP)is a common cathode material for Zn-ion batteries,which is *** materials not only offer an electron pathway to help Zn deposition onto NVPC surface,but also enhance the zinc nucleophilicity of Na_(3)V_(2)(PO_(4))_(3).Hence,this hybrid coating layer can tune zinc deposition and resist side reactions such as hydrogen generation and Zn metal ***,a symmetrical battery with NVPC@Zn electrode displays highly reversible plating/stripping behavior with a long cycle lifespan over 1800 h at2 mA cm^(-2),much better than carbon and Na_(3)V_(2)(PO_(4))_(3)solely modified Zn *** the Na_(3)V_(2)(PO_(4))_(3)is replaced with zincophobic Al2O3or zincophilic V2O3,the stability of the modified zinc anodes is also *** strategy expands the option of zincophilic materials and provides a general and effective way to stabilize the Zn electrode.

关键词： Zinc-ion batteries Zinc anode Carbon enhanced nucleophilicity Zincophilic particle regulation

An oscillation-free Hermite WENO scheme for hyperbolic conservation laws

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science China Mathematics 2024年第2期67卷 431-454页

作者： Zhuang Zhao Jianxian qiu school of Mathematical sciences and Institute of Natural sciences Shanghai Jiao Tong UniversityShanghai 200240China school of Mathematical sciences and Fujian Provincial Key Laboratory of Mathematical Modeling and High-Performance scientific Computing Xiamen UniversityXiamen 361005China

In this paper, the sixth-order oscillation-free Hermite weighted essentially non-oscillatory (OFHWENO) scheme is proposed for hyperbolic conservation laws on structured meshes, where the zeroth- andfirst-order moments are the variables for the governing equations. The main difference from other HWENOschemes existing in the literature is that we add high-order numerical damping terms in the first-order momentequations to control spurious oscillations for the OF-HWENO scheme. The OF-HWENO scheme not only canachieve the designed optimal numerical order, but also can be easily implemented as we use only one set ofstencils in the reconstruction procedure and the same reconstructed polynomials are applied for the zeroth- andfirst-order moment equations. In order to obtain the adaptive order resolution when facing discontinuities, atransition polynomial is added in the reconstruction, where the associated linear weights can also be any positivenumbers as long as their summation equals one. In addition, the OF-HWENO scheme still keeps compactnessas only immediate neighbor values are needed in the space discretization. some benchmark numerical tests areperformed to illustrate the high-order accuracy, high resolution and robustness of the proposed scheme.

关键词： Hermite WENO scheme hyperbolic conservation laws oscillation-free adaptive order discontinuous Galerkin method

Effect of Modulus Heterogeneity on the Equilibrium shape and stress Field ofαPrecipitate in Ti-6Al-4V

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Computer Modeling in Engineering & sciences 2024年第7期140卷 1017-1028页

作者： Di qiu Rongpei shi Materials Genome Institute Shanghai UniversityShanghai200444China school of Materials science and Engineering Harbin Institute of TechnologyShenzhen518055China shanghai Frontier science Center of Mechanoinformatics Shanghai UniversityShanghai200444China Zhejiang Laboratory Hangzhou311100China

For media with inclusions(e.g.,precipitates,voids,reinforcements,and others),the difference in lattice parameter and the elastic modulus between the matrix and inclusions cause stress concentration at the *** stress fields depend on the inclusions’size,shape,and distribution and will respond instantly to the evolving *** study develops a phase-field model concerningmodulus *** effect of modulus heterogeneity on the growth process and equilibrium state of theαplate in Ti-6Al-4V during precipitation is ***αprecipitate exhibits strong anisotropy in shape upon cooling due to the interplay of the elastic strain and interfacial *** calculated orientation of the habit plane using the homogeneous modulus ofαphase shows the smallest deviation fromthat of the habit plane observed in the experiment,compared to the case where the homogeneous modulus ofβphase is *** addition,the equilibrium volume ofαphase within the systemusing homogeneousβmodulus exhibits the largest dependency on the applied *** stress fields across theα/βinterface are further calculated under the assumption of modulus heterogeneity and compared to those using homogeneous modulus of eitherαorβ*** study provides an essential theoretical basis for developing mechanics models concerning systems with heterogeneous structures.

关键词： Elastic heterogeneity habit plane stress field titanium phase-field simulation