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Ab Initio Design of Ni-Rich Cathode Material with Assistance of Machine Learning for High Energy Lithium-Ion Batteries

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Energy & Environmental Materials 2024年第6期7卷 74-83页

作者： Xinyu Zhang Daobin Mu Shijie Lu Yuanxing Zhang Yuxiang Zhang Zhuolin Yang Zhikun Zhao Borong Wu Feng Wu School of Materials science and Engineering Beijing Institute of TechnologyBeijing100081 China

With the widespread use of lithium-ion batteries in electric vehicles,energy storage,and mobile terminals,there is an urgent need to develop cathode materials with specific ***,existing material control synthesis routes based on repetitive experiments are often costly and inefficient,which is unsuitable for the broader application of novel *** development of machine learning and its combination with materials design offers a potential pathway for optimizing ***,we present a design synthesis paradigm for developing high energy Ni-rich cathodes with thermal/kinetic simulation and propose a coupled image-morphology machine learning *** paradigm can accurately predict the reaction conditions required for synthesizing cathode precursors with specific morphologies,helping to shorten the experimental duration and *** the model-guided design synthesis,cathode materials with different morphological characteristics can be obtained,and the best shows a high discharge capacity of 206 mAh g^(−1)at 0.1C and 83%capacity retention after 200 *** work provides guidance for designing cathode materials for lithium-ion batteries,which may point the way to a fast and cost-effective direction for controlling the morphology of all types of particles.

关键词： design digital image lithium-ion batteries machine learning NCM cathode

Theoretical studies of the proton transfer behaviors in molecular complexes analogous to catalytic triad of serine protease:Toward understanding the existence and significance of the low-barrier hydrogen-bond in enzymatic catalysis

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science china Chemistry 2009年第2期52卷 131-136页

作者： LI Ping WANG WeiHua BI SiWei SONG Rui BU YuXiang College of Chemistry science Qufu Normal UniversityQufu 273165China Key Laboratory of Colloid and Interface Chemistry(Shandong University) Ministry of EducationJinan 250100China

A representative acetate-(5-methylimidazole)-methanol system has been employed as a model of catalytic triad in serine protease to validate the formation processes of lowbarrier H-bonds(LBHB) at the B3LYP/6-311++G level of theory,and variable H-bonding characters from conventional ones to LBHBs have been represented along with the proceedings of proton *** effect is an important factor in modulation of the existence of an LBHB,where an LBHB(or a conventional H-bond) in the gas phase can be changed into a non-LBHB(an LBHB) upon *** origin of the additional stabili-zation energy arising from the LBHB may be attributed to the H-bonding energy difference before and after proton transfer because the shared proton can freely move between the proton donor and proton *** importantly,the order of magnitude of the stabilization energy depends on the studied ***,the nonexistence of LBHBs in the catalytic triad of serine proteases has been verified in a more sophisticated model treated using the ONIOM *** a result,only the single proton transfer mechanism in the catalytic triad has been confirmed and the origin of the powerful catalytic efficiency of serine proteases should be attributed to other factors rather than the LBHB.

关键词： low-barrier H-bonds(LBHB) proton transfer catalytic triad

Constraining the colored cc energy loss from J/Ψ production in p-A collisions

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Nuclear science and Techniques 2018年第11期29卷 205-213页

作者： Li-Hua Song Lin-Wan Yan Ying Liu College of science North China University of Science and Technology

Considering the volatility of the propagation path for charmonium passing across the nuclear target in J/ψ formation from p-A collisions, the charmonium energy loss is investigated using Salgado-Wiedemann quenching w... 详细信息

关键词： J/Ψproduction Energy loss Charm quark Gluon

Construction of spontaneously polarized ceramic via synergistic mechanical activation-Biomimetic mineralization for activating air and water

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Journal of Materials science & Technology 2023年第34期165卷 132-142页

作者： Wuxiang Zhang Hongguang Zhang Ying Zhu Zuqiang Huang Yanjuan Zhang Tao Gan Huayu Hu Yuben Qin School of Chemistry and Chemical Engineering Guangxi UniversityNanning 530004China Key Laboratory of New Low-carbon Green Chemical Technology Education Department of Guangxi Zhuang Autonomous RegionNanning 530004China

Spontaneously polarized crystals with intrinsic electric dipole moment have attracted immense interest as excellent functional materials for extensive *** is of great significance to engineer sustainable spontaneously polarized materials with fascinating characteristics and performance for activating air and ***,a novel strategy based on the synergy of mechanical activation(MA)and biomimetic mineralization(BM)was created to construct spontaneously polarized *** induced the structural damage of clay and promoted the dissolution of ions and the release of free proteins,contributing to the formation of silicate precursor in BM *** high temperature firing,the silicate precursor in clay was converted to form KCa_(3)AlCa_(3)Si_(4)O_(16)(hexagonal crystal system,L^(6)symmetry type,and P63 space group)in the resulting spontaneously polarized *** non-centrosymmetric structure of KCa_(3)AlCa_(3)Si4O_(16)and the high intrinsic electric dipole moments contributed by K(1)polyhedrons resulted in high spontaneous polarization(0.2322μC/cm^(2))and far-infrared emissivity(0.951)of spontaneously polarized *** air,spontaneously polarized ceramic can activate H_(2)O and O_(2)molecules to form negative air ions owing to surface electric *** water,spontaneously polarized ceramic can disaggregate large water clusters to form small water clusters ascribed to surface electric field and far-infrared emission;water pH can be regulated from weak acidity to approximate neutrality via the capture of electrons by H+ions to produce releasable hydrogen *** work provides great promise for rational design and synthesis of spontaneously polarized materials for functional applications.

关键词： Ceramic Spontaneous polarization Mechanical activation Biomimetic mineralization Activation of air and water

Almost Chebyshev set with respect to bounded subsets

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science china Mathematics 1997年第4期40卷 375-383页

作者：李冲王兴华 Department of Mathematics Hangzhou University Hangzhou 310028 China

The uniqueness and existence of restricted Chebyshev center with respect to arbitrary subset are investigated. The concept of almost Chebyshev sets with respect to bounded subsets is introduced. It is proved that each closed subset in a reflexive locally uniformly convex (uniformly convex, respectively) Banach space is an almost Chebyshev subset with respect to compact convex subsets (bounded convex subsets and bounded subsets, respectively).

关键词： uniformly convex Chebyshev center almost Chebysbev subset.

Highly Stretchable and Tunable Thermo-fluorochromic Polymer Elastomer through Eu^(3+)Dynamic Coordination Cross-linking

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Chinese Journal of Polymer science 2024年第10期42卷 1449-1458,I0008页

作者： Qiu-Li Tan Kai Gou Jing-Zhi Tang Ming-Hui Wei Chong Wang Yi-Jing Nie Geng-Sheng Weng School of Materials science and Chemical Engineering State Key Laboratory Base of Novel Functional Materials and Preparation ScienceNingbo UniversityNingbo315211China Institute of Polymer Materials School of Materials Science and EngineeringJiangsu UniversityZhenjiang212013China

Thermochromic polymers with tunable thermochromism,high stretchability and mechanical strength are of interests for optical information storage and *** this work,we demonstrate a new design of thermo-fluorochromic carboxylated nitrile butadiene rubber(XNBR)elastomer cross-linked by Eu^(3+)-COOH dynamic coordination with deprotonated imidazole(DPIm)as the ancillary *** presence of DPIm not only improves the mechanical strength and stretchability,but also dramatically intensifies the fluorescence emission and lifetime of the Eu-containing *** elastomer behaves reversible thermo-fluorochromism with easily tunable transition temperature and emission intensity by the simple change of the deprotonation degree of *** facile tunable thermo-fluorochromism,exceptional mechanical strength,and high stretchability(up to about 5000%)enable the Eu-containing XNBR elastomer with potential applications in soft electronics where optical information storage and encryption are required.

关键词： Dynamic coordination Thermochromism Highly stretchable Elastomer Europium

One-dimensional mass transport with dynamic external potentials

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Chinese Physics B 2019年第2期28卷 161-166页

作者： Xingxing Zhang Dongqin Zheng Weirong Zhong Siyuan Laboratory Department of PhysicsJinan University

Using non-equilibrium molecular dynamics and the Monte Carlo method, we simulated mass transport in a onedimensional channel with dynamic external potentials. This study focuses on the influence of the dynamic external potential field on the mass transport. Traveling wave and standing wave potential fields have been employed as our dynamic potential field. We found that mass transport can be promoted by the traveling wave field when the external potential moves along the direction of the mass current. When the standing wave field is exerted on the channel, the channel is found to work like a switch. The mass current can be "on" or "off" by adjusting the standing wave frequency. The effects of the period number,the amplitude and the velocity of the external potential on the mass transport are also discussed. Our research provides valuable advice for the control o particle transport through one-dimensional channels.

关键词： dynamic external potentials traveling wave standing wave mass transport

Inversion/Mirror Symmetry-Protected Dirac Cones in Distorted Ruby Lattices

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Chinese Physics Letters 2020年第12期37卷 66-73页

作者： Lei Sun Xiaoming Zhang Han Gao Jian Liu Feng Liu Mingwen Zhao School of Physics and State Key Laboratory of Crystal Materials Shandong UniversityJinan 250100China Department of Materials science and Engineering University of UtahSalt Lake CityUtah 84112USA Collaborative Innovation Center of Light Manipulations and Applications Shandong Normal UniversityJinan 250358China

The exotic electronic band structures of Ruby and Star lattices,characterized by Dirac cone and nontrivial topology,offer a unique platform for the study of two-dimensional(2D)Dirac *** general,an ideal isotropic Dirac cone is protected by time reversal symmetry and inversion,so that its robustness against lattice distortion is not only of fundamental interest but also crucial to practical *** we systematically investigate the robustness of Dirac cone in a Ruby lattice against four typical lattice distortions that break the inversion and/or mirror symmetry in the transition from Ruby to *** a tight-binding approach,we show that the isotropic Dirac cones and their related topological features remain intact in the rotationally distorted lattices that preserve the inversion symmetry(i-Ruby lattice)or the in-plane mirror symmetry(m-Ruby lattice).On the other hand,the Dirac cones are gapped in the a-and b-Ruby lattices that break both these lattice symmetries or ***,a rotational unitary matrix is identified to transform the original into the distorted *** symmetry-protected Dirac cones were also verified in photonic crystal *** robust Dirac cones revealed in the non-mirror symmetric i-Ruby and non-centrosymmetric m-Ruby lattices provide a general guidance for the design of 2D Dirac materials.

关键词： Dirac symmetry mirror

Constructing highly dispersed 0D Co3S4 quantum dots/2D g-C3N4 nanosheets nanocomposites for excellent photocatalytic performance

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science Bulletin 2019年第20期64卷 1510-1517页

作者： Hongcen Yang Jiangmei Yin Ruya Cao Pengxiao Sun Shouwei Zhang Xijin Xu School of Physics and Technology University of Jinan

The development of noble-metal-free catalysts with high efficiency photocatalytic properties is critical to the heterogeneous catalysis. Herein, zero-dimensional(0 D) metal sulfide quantum dots/two-dimensional(2 D) g-C3N4 nanosheets(Co3S4/CNNS) nanocomposites are synthesized by a two-step method, including the ways of in-situ deposition and water bath. The highly dispersed Co3S4 quantum dots(particle size is2–4 nm) are evenly and tightly fixed on CNNS, which can be used as co-catalyst to effectively replace noble metals to improve the photocatalytic properties of CNNS. Co3S4/CNNS-900 has the apparent quantum efficiency, which is up to 7.85% at 400 nm. At the same time, the H2 evolution rate of Co3S4/CNNS-900 is 20,536.4 lmol gà1 hà1, which is 555 times than CNNS. The excellent photocatalytic performance is due to the highly dispersed Co3S4 quantum dots on 2 D CNNS, which facilitate the formation of more active sites, Co3S4/CNNS promotes the separation and migration of photogenerated carriers, shortens the migration distance of photogenerated carriers, and eventually leads to an increase of the photocatalytic performance.

关键词： Co3S4 g-C3N4 Photocatalysis