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Catalytic chemodivergent annulations betweenα-diketones and alkynylα-diketones

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Science China Chemistry 2021年第6期64卷 991-998页

作者： Xiangwen Kong Fang yu Zhizhou Chen Fan Gong Shuang Yang Jinggong liu Benlong Luo Xinqiang Fang State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterUniversity of Chinese Academy of SciencesFuzhou 350100China Key Laboratory of Coal to Ethylene Glycol and Its Related Technology Center for Excellence in Molecular SynthesisFujian Institute of Research on the Structure of MatterUniversity of Chinese Academy of SciencesFuzhou 350100China Orthopedics Department Guangdong Provincial Hospital of Traditional Chinese MedicineThe Second Affiliated Hospital of Guangzhou University of Chinese MedicineGuangzhou 510120China Pingxiang University Pingxiang 337055China

Four types of unprecedented and chemodivergent reactions betweenα-diketones and alkynylα-diketones have been achieved under the catalysis of phosphine and Br?nsted base,respectively,leading to the rapid construction of four different classes of biologically important but synthetically challenging molecular scaffolds including 2-hydroxyfuran-3(2H)-ones,4-hydroxy-2-oxabicyclo[2.2.1]heptan-3-ones,1,3-diaryl cyclobutanes,and 4-(furan-2(3H)-ylidene)*** formation of the products includes two novel rearrangement processes,and further transformations on the products can be easily achieved to deliver value-added substances such as highly functionalized ***,the 2-hydroxyfuran-3(2H)-one products display promising photophysical properties such as green luminescence under UV light and aggregation-induced emission effect,showing the practical application value of this *** great potential ofα-diketones in both synthetic chemistry and material science has been unambiguously demonstrated.

关键词： chemodivergent reaction cascade annulation phosphine catalysis rearrangement reaction fluorescent material

Luminescent d-f transition Yb(Ⅱ)-containing azacryptates with high photoluminescence quantum yields

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Science China Chemistry 2023年第6期66卷 1750-1757页

作者： Wenchao Yan Zifeng Zhao Gang yu Hao Qi Ruoyao Guo Nanlong Zheng Zuqiang Bian Zhiwei liu Beijing National Laboratory for Molecular Sciences State Key Laboratory of Rare Earth Materials Chemistry and ApplicationsCollege of Chemistry and Molecular EngineeringPeking UniversityBeijing 100871China

Emission tunable d-f transition lanthanide complexes have wide applications in many fields such as lighting and photoredox *** with Ce(Ⅲ)and Eu(Ⅱ)complexes,which have achieved near-unity photoluminescence quantum yields(PLQYs),Yb(Ⅱ)complexes still suffer from low reported PLQYs not exceeding 10%.In this work,two luminescent Yb(Ⅱ)-containing azacryptates YbI_(2)-N8M6(N8M6=4,7,13,16,21,24-hexamethyl-1,4,7,10,13,16,21,24-octaazabicyclo[8.8.8]hexacosane)and YbI2-N8E6(N8E6=4,7,13,16,21,24-hexaethyl-1,4,7,10,13,16,21,24-octaazabicyclo[8.8.8]hexacosane)were synthesized and ***2-N8M6 in solid powder exhibits blue emission with a maximum emission wavelength(λm)of 464 nm and a PLQY of 76%,while YbI_(2)-N8E6 in solid powder exhibits green emission with a λ_(m) of 537 nm and a PLQY up to93%.Moreover,YbI_(2)-N8M6 exhibits mechanochromic property,showing an emission color change from deep-blue to cyan under mechanical *** results will inspire the studies about luminescent Yb(Ⅱ)complexes and their further applications.

关键词： d-f transition Yb(ll)complex luminescence mechanochromic property

A layered multifunctional framework based on polyacrylonitrile and MOF derivatives for stable lithium metal anode

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Journal of Energy Chemistry 2024年第6期93卷 282-288,I0007页

作者： Fanfan liu Peng Zuo Jing Li Pengcheng Shi yu Shao Linwei Chen Yihong Tan Tao Ma Engineering Research Center of High-frequency Soft Magnetic Materials and Ceramic Powder Materials of Anhui Province School of Chemistry and Material EngineeringChaohu UniversityHefei 238024AnhuiChina Frontiers Science Center for Transformative Molecules School of Chemistry and Chemical EngineeringShanghai Jiao Tong UniversityShanghai 200240China School of Pharmacy Anhui University of Chinese MedicineHefei 230012AnhuiChina School of Materials and Energy Guangdong University of TechnologyGuangzhou 510006GuangdongChina Jiujiang DeFu Technology Co. Ltd.Jiujiang 332000JiangxiChina

Composite Li metal anodes based on three-dimensional(3D) porous frameworks have been considered as an effective material for achieving stable Li metal batteries with high energy ***,uneven Li deposition behavior still occurs at the top of 3D frameworks owing to the local accumulation of Li *** promote uniform Li deposition without top dendrite growth,herein,a layered multifunctional framework based on oxidation-treated polyacrylonitrile(OPAN) and metal-organic framework(MOF) derivatives was proposed for rationally regulating the distribution of Li ions flux,nucleation sites,and electrical *** from these merits,the OPAN/carbon nano fiber-MOF(CMOF) composite framework demonstrated a reversible Li plating/stripping behavior for 500 cycles with a stable Coulombic efficiency of around 99.0% at the current density of 2 mA/cm~***,such a Li composite anode exhibited a superior cycle lifespan of over 1300 h under a low polarized voltage of 18 mV in symmetrical *** the Li composite anode was paired with LiFePO_(4)(LFP) cathode,the obtained full cell exhibited a stable cycling over 500 ***,the COMSOL Multiphysics simulation was conducted to reveal the effects on homogeneous Li ions distribution derived from the above-mentioned OPAN/CMOF framework and electrical insulation/conduction *** electrochemical and simulated results shed light on the difficulties of designing stable and safe Li metal anode via optimizing the 3D frameworks.

关键词： Lithium metal anode Layered multifunctional framework Ions flux redistribution Electrical insulation/conduction structure Uniform Li deposition

Monitoring and Prediction of the Vibration Intensity of Seismic Waves Induced in Underwater Rock by Underwater Drilling and Blasting

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Defence Technology（防务技术） 2022年第1期18卷 109-118页

作者： Zhen-xiong Wang Wen-bin Gu Ting Liang Shou-tian Zhao Peng Chen liu-fang yu Research Institute of Chemical Defence 102205 China Armry Engineering University 210007China Archives Department of Space System100094China

All underwater drilling and blasting operations generate seismic ***,due to a lack of suitable vibration sensing instruments,most studies on the propagation of seismic waves have been limited to shorelines near construction areas or wharfs,whereas comparatively few studies have beerconducted on the larger seafloor *** address this gap,a seafloor vibration sensor system was developed and applied in this study that consists of an autonomous acquisition storage terminal,soft-ware platform,and hole-plugging device that was designed to record the blasting vibration intensities received through submarine rocks at a given measurement ***,dimensional analyses were used to derive a predictive equation for the strength of blast vibrations that considered the in fluence of the water *** combining reliable vibration data obtained using the sensor system in submarine rock and the developed predictive equation,it was determined that the water depth was ar important factor influencing the measured vibration *** results using the newly derivedequation were compared to those determined using the Sadowski equation,which is commonly used on land,and it was found that predictions using the derived equation were closer to the experimental values with an average error of less than 10%,representing a significant *** on these results the developed sensor system and preliminary theoretical basis was deemed suitable for studying the propagation behavior of submarine seismic waves generated by underwater drilling and blasting operations.

关键词： Seismic wave Underwater drilling and blasting Blasting vibration Dimensional analysis Induced seismicity

Rotational Isomeric State Model of Poly(vinylidene chloride) Based Upon ab Initio Electronic Structure Calculations

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Chemical Research in Chinese Universities 2009年第1期25卷 108-111页

作者： ZHANG Zhi-jie liu yu-hua Lü Zhong-yuan LI Ze-sheng Institute of Theoretical Chemistry State Key Laboratory of Theoretical and Computational Chemistry Jilin University Changchun 130021 P. R. China

The rotational isomeric state（RIS） model was constructed for poly（vinylidene chloride）（PVDC） based on quantum chemistry calculations. The statistical weighted parameters were obtained from RIS representations and ab initio energies of conformers for model molecules 2,2,4,4-tetrachloropentane（TCP） and 2,2,4,4,6, 6-hexachloroheptane（HCH）. By employing the RIS method, the characteristic ratio C∞ was calculated for PVDC. The calculated characteristic ratio for PVDC is in good agreement with experiment result. Additionally, we studied the influence of the statistical weighted parameters on C∞ by calculating δC∞/δlnw. According to the values of δC∞/δlnw, the effects of second-order Cl-CH2 pentane type interaction and C1--C1 long range interaction on C∞ were found to be important. In contrast, first-order interaction is unimportant.

关键词： Ab initio calculations Characteristic ratio Poly(vinylidene chloride)

Application of deep learning for informatics aided design of electrode materials in metal-ion batteries

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Green Energy & Environment 2024年第5期9卷 877-889页

作者： Bin Ma Lisheng Zhang Wentao Wang Hanqing yu Xianbin Yang Siyan Chen Huizhi Wang Xinhua liu School of Transportation Science and Engineering Beihang UniversityBeijing102206China College of Automotive Engineering Jilin UniversityChangchun130022China Department of Mechanical Engineering Imperial College LondonLondonSW72BXUK

To develop emerging electrode materials and improve the performances of batteries,the machine learning techniques can provide insights to discover,design and develop battery new materials in high-throughput *** this paper,two deep learning models are developed and trained with two feature groups extracted from the Materials Project datasets to predict the battery electrochemical performances including average voltage,speciﬁc capacity and speciﬁc *** deep learning models are trained with the multilayer perceptron as the *** Bayesian optimization and Monte Carlo methods are applied to improve the prediction accuracy of *** on 10 types of ion batteries,the correlation coefﬁcients are maintained above 0.9 compared to DFT calculation results and the mean absolute error of the prediction results for voltages of two models can reach 0.41 V and 0.20 V,*** electrochemical performance prediction times for the two trained models on thousands of batteries are only 72.9 ms and 75.7 ***,the two deep learning models are applied to approach the screening of emerging electrode materials for sodium-ion and potassium-ion *** work can contribute to a high-throughput computational method to accelerate the rational and fast materials discovery and design.

关键词： Cathode materials Material design Electrochemical performance prediction Deep learning Metal-ion batteries

Revealing the relationships between alloy structure,composition and plastic deformation in a ternary alloy system by a combinatorial approach

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Journal of Materials Science & Technology 2021年第25期84卷 97-104页

作者： Jianping Lai Wen Hu Amit Datye Jingbei liu Jan Schroers Udo D.Schwarz Jiaxin yu Key Laboratory of Testing Technology for Manufacturing Process in Ministry of Education State Key Laboratory of Environment-friendly Energy MaterialsSouthwest University of Science and TechnologyMianyang 621010China Department of Mechanical Engineering and Materials Science Yale UniversityNew HavenCT 06511USA Department of Chemical and Environmental Engineering Yale UniversityNew HavenCT 06511USA

A high-throughput approach based on magnetron co-sputtering of alloy libraries is employed to investigate mechanical properties of crystalline and amorphous alloys in a ternary palladium(Pd)-tungsten(W)-silicon(Si)system with the aim to reveal the difference in plastic deformation response and extract the relevant structure-property relationships of the alloys in the *** was found that in contrast to crystalline alloys,the amorphous ones,i.e.,metallic glasses,exhibited a much smaller fluctuation range in the plasticity parameters(Er2/H and Wp/Wt),indicating a significant difference in the plastic deformation mechanism controlling the mechanical properties for the respective *** propose that the inhomogeneous deformation of amorphous alloys localized in thin shear bands is responsible for the weaker compositional dependence of both plasticity parameters,while dislocation gliding in crystalline materials is significantly more dependent on the exact structure,thus resulting in a larger scattering *** on the representative efficient cluster packing model,a set of composition-dependent atomic structural models is proposed to figure out the structure-property relationships of amorphous alloys in Pd-W-Si alloy system.

关键词： High-throughput Metallic glass Plastic deformation Magnetron co-sputtering Nanoindentation Mechanical properties

Precursor compound enabled formation of aqueous-phase CdSe magic-size clusters at room temperature

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Nano Research 2022年第3期15卷 2634-2642页

作者： Min Zhao Qingyuan Chen Yongcheng Zhu yuehui liu Chunchun Zhang Gang Jiang Meng Zhang Kui yu School of Chemical Engineering Sichuan UniversityChengdu 610065China Institute of Atomic and Molecular Physics Sichuan UniversityChengdu 610065China Engineering Research Center in Biomaterials Sichuan UniversityChengdu 610065China Analytical&Testing Center Sichuan UniversityChengdu 610065China State Key Laboratory of Polymer Materials Engineering Sichuan UniversityChengdu 610065China

The formation pathway of aqueous-phase colloidal semiconductor magic-size clusters(MSCs)remains *** the present work,we demonstrate,for the first time,a precursor compound(PC)-enabled formation pathway of aqueous-phase CdSe MSCs exhibiting a sharp absorption peaking at about 420 nm(MSC-420).The CdSe MSC-420 is synthesized with CdCl2 and selenourea as the respective Cd and Se sources,and with 3-mercaptopropionic acid or L-cysteine as a *** featureless CdSe PCs form first in the aqueous reaction batches,which transform to MSC-420 in the presence of primary *** coordination between primary amine and Cd^(2+)on PCs may be responsible to the PC-to-MSC *** increasing the reactant concentrations or decreasing the CdCl_(2)-ligand feed molar ratios,the Cd precursor self-assembles into large aggregates,which may encapsulate the resulting CdSe PCs and inhibit their transformation to *** present study sheds essential light on the syntheses and formation mechanisms of nanocrystals.

关键词： aqueous magic-size cluster precursor compound formation pathway self-assembly precursor configuration

Catalytic oxidation of vinyl chloride over Co-Ce composite oxides derived from ZIF-67 template:Effect of cerium incorporation

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Journal of Rare Earths 2023年第6期41卷 870-880,I0003页

作者： Hongliang Zhang Shuoming Wang Mingju Wang Guanghao Li Lihang yu Xuehua liu Zhong Wang Chuanhui Zhang Institute of Materials for Energy and Environment College of Materials Science and EngineeringQingdao UniversityQingdao 266071China Key Laboratory of Biofuels Qingdao Institute of Bioenergy and Bioprocess TechnologyChinese Academy of SciencesQingdao 266101China

Transition metal oxides are regarded as an economical and efficient catalytic alternate for catalytic oxidation of volatile organic compounds(VOCs)*** morphological decoration and the incorporation of extrinsic metals were demonstrated to be effective strategies for achieving noticeable catalytic *** this work,a novel Co-Ce composite oxides catalyst was obtained by the pyrolysis of ZIF-67 template with the impregnation of certain cerium cations(denoted as ZIF-CoCe).Compared with the reference Co-Ce composite oxides by the sol-gel(denoted as SG-CoCe)and physical mixing(denoted as MIX-CoCe)methods,ZIF-CoCe delivers significantly higher catalytic activity for vinyl chloride oxidation,which are demonstrated to be closely related with its superior redox capacity,more abundance of surface active Co^(3+)sites and adsorbed active oxygen species from oxygen *** addition,the unique cage-like morphological feature of the Co-based catalysts derived from ZIF-67 template plays a crucial function in kinetically facilitating the mass transfer of catalytic reaction and promoting the catalytic VC oxidation *** regard to in situ diffuse reflectance infrared Fourier transform spectroscopy(DRIFTs)analysis,enol and carboxylic acid species are identified to be the key organic intermediates during catalytic vinyl chloride oxidation.

关键词： Rare earth Catalytic oxidation Cerium incorporation Redox behavior Surface oxygen species