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A universal strategy of multi-objective active learning to accelerate the discovery of organic electrode molecules

science China Chemistry 2024年第11期67卷 3681-3687页

作者： Jiayi Du Jun Guo Wei Liu Ziwei Li Gang Huang Xinbo Zhang State Key Laboratory of Rare earth resource Utilization Changchun Institute of Applied Chemistry Chinese Academy of Sciences School of Applied Chemistry and engineering University of Science and Technology of China School of Materials science and engineering Changchun University of Science and Technology

Organic electrode molecules hold significant potential as the next generation of cathode materials for Li-ion batteries. In this study, we have introduced a multi-objective active learning framework that leverages Bayesian optimization and non-dominated sorting genetic algorithms-Ⅱ. This framework enables the selection of organic molecules characterized by high theoretical energy density and low gap(LUMO-HOMO)(LUMO, lowest unoccupied molecular orbital; HOMO, highest occupied molecular orbital). Remarkably, after only two cycles of active learning, the determination of coefficient can reach 0.962 for theoretical energy density and 0.920 for the gap with a modest dataset of 300 molecules, showcasing superior predictive capabilities. The 2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione, selected by non-dominated sorting genetic algorithms-Ⅱ, has been successfully applied to Li-ion batteries as cathode materials, demonstrating a high capacity of 288 m Ah g-1and a long cycle life of 1,000 cycles. This outcome underscores the high reliability of our framework. Furthermore, we have also validated the universality and transferability of our framework by applying it to two additional databases, the QM9 and OMEAD. When the training dataset of the model includes at least 500 molecules, the determination of coefficient essentially reaches approximately0.900 for four targets: gap, reduction potential, LUMO, and HOMO. Therefore, the universal framework in our work provides innovative insights applicable to other domains to expedite the screening process for target materials.

关键词： organic electrode molecules Li-ion batteries active learning multi-objective Bayesian optimization

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Li-air batteries:air stability of lithium metal anodes

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science China Chemistry 2024年第1期67卷 122-136页

作者： Renfei Cao Kai Chen Jianwei Liu Gang Huang Wanqiang Liu Xinbo Zhang School of Materials science and engineering Changchun University of Science and TechnologyChangchun 130022China State Key Laboratory of Rare earth resource Utilization Changchun Institute of Applied ChemistryChangchun 130022China

Aprotic rechargeable lithium-air batteries(LABs)with an ultrahigh theoretical energy density(3,500 Wh kg^(-1))are known as the‘holy grail’of energy storage systems and could replace Li-ion batteries as the next-generation high-capacity batteries if a practical device could be ***,only a few researches focus on the battery performance and reactions in the ambient air environment,which is a major obstacle to promote the practical application of ***,we have summarized the recent research progress on LABs,especially with respect to the Li metal *** chemical and electrochemical deteriorations of the Li metal anode under the ambient air are discussed in detail,and the parasitic reactions involving the cathode and electrolyte during the charge-discharge processes are *** also provide stability perspectives on protecting the Li metal anodes and propose design principles for realizing high-performance LABs.

关键词： parasitic reaction lithium metal anode anode protection Li-air batteries

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Hydrochemical insights on the signatures and genesis of water resources in a high-altitude city on the Qinghai-Xizang Plateau, South-west China

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Frontiers of Environmental science & engineering 2024年第7期18卷 123-140页

作者： Jiutan Liu Kexin Lou Zongjun Gao Menghan Tan College of earth science and engineering Shandong University of Science and TechnologyQingdao 266590China

Water resources have crucial implications for the steady development of the urban social *** study investigated the hydrochemical signatures and genesis of water resources in the urban area of Lhasa City(UALC).To this end,several analyses,such as ion ratio analysis and correlation analysis,were performed by comprehensively applying mathematical statistics and integrated hydrochemical *** results show relatively low concentrations of major ions in the groundwater and surface water(GSW)of the *** primary anions and cations are HCO3-and Ca2+,reflecting the HCOg-Ca water ***,groundwater exhibits higher concentrations of key chemical components compared to surface *** are weakly alkaline,with pH values of 7.78 and 7.61,respectively,and they have low salinity with average concentrations of total dissolved solids being 190.74 and 112.17 mg/L,*** inputs have minimal influence on the hydrochemical features of GSw,whereas rock weathering is the dominant controlling ***,cation *** a significant *** influencing their hydrochemical *** to the isotope analysis(H and 180),the primary source of recharge for GSW is atmospheric precipitation,with some input from melted ice and ***,GSW samples from the UALC show relatively similar 2H and 18O isotopic compositions,indicating the existence of a discernible hydraulic connection linking the two water *** research findings can serve as a valuable scientific reference and foundation for the sustainable development,effective utilization,and proper safeguarding of regional water resources in high-altitude areas.

关键词： Groundwater and surface water Hydrochemical features Genesis mechanism Water quality Urban area of Lhasa City

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Review of the research on the development and utilization of clay-type lithium resources

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Particuology 2024年第4期87卷 46-53页

作者： Ruiqi Xie Zhihui Zhao Xiong Tong Xian Xie Qiang Song Peiqiang Fan Faculty of Land resource engineering Kunming University of Science and TechnologyKunming650093China Yunnan engineering Research Center for Metal Tailings resource Utilization Kunming650093China

Since the demands for lithium have been in explosive growth recently and several great clay lithium resources were founded in China,the development and utilization of clay-type lithium resources become a hot *** order to provide a guidance for the concentration and extracting lithium of clay-type lithium resources,this review systematically summarized the main types and characteristics of clay-type lithium resources and the research status of lithium extraction from clay lithium ***,the flotation research status of the main mineral of clay lithium ore was also ***,we discussed the difficulties in the development and utilization of clay-type lithium ore and put forward the subsequent research *** paper can provide a guidance for the con-centration and extracting lithium of clay-type lithium resources in the future.

关键词： Clay lithium Clay mineral flotation Lithium extraction Leaching

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Exceptional reversed yield strength asymmetry in a rare-earth free Mg alloy containing quasicrystal precipitates

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Journal of Magnesium and Alloys 2024年第2期12卷 687-699页

作者： Qiang Yang Shuhui Lv Zixiang Yan Zefeng Xie Xin Qiu State Key Laboratory of Rare earth resource Utilization Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022PR China School of Materials science and engineering Changchun University of Science and Technology130022PR China

This work reports an exceptional reversed yield strength asymmetry at room temperature for a rare-earth free magnesium alloy containing a mass of fine dispersed quasicrystal(I-phase)*** exhibiting traditional basal texture,it owns an exceptional CYS/TYS as high as~*** back-scattered diffraction(EBSD)and transmission electron microscopy(TEM)examinations indicate pyramidal and prismatic dislocations plus tensile twinning being activated after immediate yielding in compression while basal and non-basal dislocations in tension.I-phase particles transferred the concentrated stress by self-twinning to provide the driving force for tensile twin initiating in neighboring grains,thereby significantly increasing the critical resolved shear stress of tensile twinning to possibly the level of pyramidal slip,finally leading to the dominance of pyramidal slip plus tensile twinning in texture *** results in a higher contribution on yield strength by~55 MPa in compression than in tension,which reasonably agrees with the experimental yield strength difference(~38 MPa).It can be concluded that I-phase particles influence deformation modes in tension and in compression,finally result in reversed yield strength asymmetry.

关键词： Magnesium alloy Reversed yield strength asymmetry Transmission electron microscopy(TEM) Twinning Dislocations

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Polyoxometalates: metallodrug agents for combating amyloid aggregation

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National science Review 2024年第7期11卷 279-291页

作者： Mengmeng Ma Zhenqi Liu Huisi Zhao Haochen Zhang Jinsong Ren Xiaogang Qu Laboratory of Chemical Biology and State Key Laboratory of Rare earth resource Utilization Changchun Institute of Applied ChemistryChinese Academy of Sciences School of Applied Chemistry and engineering University of Science and Technology of China

Alzheimer's disease(AD) is a devastating neurodegenerative disease that affects ～50 million people globally. The accumulation of amyloid-β(Aβ) plaques, a predominant pathological feature of AD, plays a crucial role in AD pathogenesis. In this respect, Aβ has been regarded as a highly promising therapeutic target for AD treatment. Polyoxometalates(POMs) are a novel class of metallodrugs being developed as modulators of Aβ aggregation, owing to their negative charge, polarity, and three-dimensional *** traditional discrete inorganic complexes, POMs contain tens to hundreds of metal atoms,showcasing remarkable tunability and diversity in nuclearities, sizes, and shapes. The easily adjustable and structurally variable nature of POMs allows for their favorable interactions with Aβ. This mini-review presents a balanced overview of recent progress in using POMs to mitigate amyloidosis. Clear correlations between anti-amyloid activities and structural features of POMs are also elaborated in detail. Finally, we discuss the current challenges and future prospects of POMs in combating AD.

关键词： amyloid inhibition metallodrug polyoxometalate amyloid-β Alzheimer's disease

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Evaluation of the Relative Tectonic Activity from the Faults in the Gengma-Lancang-Menghai Seismic Belt(Southwestern China)

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Journal of earth science 2024年第1期35卷 131-143页

作者： Dan Wang Youpu Dong Zhipeng Xi Dongyue Zhang Jiaxin Duan Huayu Yu Liang Yu Faculty of Land resource engineering Kunming University of Science and TechnologyKunming 650093China

The Gengma-Lancang-Menghai seismic belt,the southernmost part of the North-South seismic belt,is controlled by four active faults:the Nantinghe fault(NTHF),the Sanjianshan fault(SJSF),the Hanmuba-Lancang fault(HMB-LCF),and the Heihe fault(HHF),from northwest to ***,the tectonic activity of the faults in the Gengma-Lancang-Menghai seismic belt has not been fully studied *** the present work,we conducted tectonic geomorphic indices to analyze the relative tectonic activity along the faults in the seismic belt based on the digital elevation *** interpreted asymmetric factor,index of drainage basin shape,hypsometric integral,normalized streamlength gradient,valley floor-to-width to height ratio,and longitudinal profiles to show that the relative tectonic activity is higher in the north and lower in the south,and is strong in the region from Shanjia to Huimin in the center of the seismic belt.

关键词： Gengma-Lancang-Menghai seismic belt southeastern Tibetan Plateau geomorphic indices longitudinal profile

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All-inorganic nitrate electrolyte for high-performance lithium oxygen battery

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Nano Research 2024年第5期17卷 4163-4170页

作者： Dongyue Yang Jiayi Du Kai Chen Haoran Zhang Gang Huang Tong Liu Xinbo Zhang Hongjie Zhang State Key Laboratory of Rare earth resource Utilization Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China School of Applied Chemistry and engineering University of Science and Technology of ChinaHefei 230026China

Lithium-oxygen(Li-O_(2))batteries have been regarded as an expectant successor for next-generation energy storage systems owing to their ultra-high theoretical energy ***,the comprehensive properties of the commonly utilized organic salt electrolyte are still unsatisfactory,not to mention their expensive prices,which seriously hinders the practical production and application of Li-O_(2) ***,we have proposed a low-cost all-inorganic nitrate electrolyte(LiNO_(3)-KNO_(3)-DMSO)for Li-O_(2) *** inorganic nitrate electrolyte exhibits higher ionic conductivity and a wider electrochemical stability window than the organic salt *** existence of K+can stabilize the O_(2)-intermediate,promoting the discharge process through the solution pathway with an enlarged *** at an ultra-low concentration of 0.01 M,the K+can still remain stable to promote the solution discharge process and also possess a new function of inhibiting the dendrite growth by electrostatic shielding,further enhancing the battery stability and contributing to the long cycle *** a result,in the 0.99 M LiNO_(3)-0.01 M KNO_(3)-DMSO electrolyte,the Li-O_(2) batteries exhibit prolonged cycling performance(108 cycles)and excellent rate performance(2 A·g^(-1)),significantly superior to the organic salt one.

关键词： Li-O_(2)batteries potassium ions inorganic nitrate electrolyte solution pathway mechanism

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Valence-tailored copper-based nanoparticles for enhanced chemodynamic therapy through prolonged ROS generation and potentiated GSH depletion

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Nano Research 2024年第7期17卷 6342-6352页

作者： Xinyang Li Binbin Ding Jing Li Di Han Hao Chen Jia Tan Qi Meng Pan Zheng Ping’an Ma Jun Lin State Key Laboratory of Rare earth resource Utilization Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China School of Applied Chemistry and engineering University of Science and Technology of ChinaHefei 230026China

Chemodynamic therapy(CDT),an inventive approach to cancer treatment,exploits innate chemical processes to trigger cell death through the generation of reactive oxygen species(ROS).While offering advantages over conventional treatments,the optimization of CDT efficacy presents challenges stemming from suboptimal catalytic efficiency and the counteractive ROS scavenging effect of intracellular glutathione(GSH).In this study,we aim to address this dual challenge by delving into the role of copper valence states in *** the unique attributes of copper-based nanoparticles,especially zero-valent copper nanoparticles(CuPd NPs),we aim to enhance the therapeutic potential of *** experiments reveal that zero-valent CuPd NPs outperform divalent copper nanoparticles(Ox-CuPd NPs)by displaying superior catalytic performance and sustaining ROS generation through a dual approach integrating peroxidase-like(POD-like)activity and Cu+***,zero-valent NPs exhibit enhanced GSH depletion compared to their divalent counterparts,thereby intensifying CDT and inducing ferroptosis,ultimately resulting in high-efficiency tumor growth *** findings reveal the impact of valences on CDT,providing novel insights for the optimization and design of CDT agents.

关键词： CuPd nanoparticle ferroptosis chemodynamic therapy valance tailoring tumor therapy

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Study of inter-well interference in shale gas reservoirs by a robust production data analysis method based on deconvolution

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Petroleum science 2024年第4期21卷 2502-2519页

作者： Wen-Chao Liu Cheng-Cheng Qiao Ping Wang Wen-Song Huang Xiang-Wen Kong Yu-Ping Sun He-Dong Sun Yue-Peng Jia School of Civil and resource engineering University of Science and Technology Beijing PetroChina Research Institute of Petroleum Exploration and Development

In order to overcome the defects that the analysis of multi-well typical curves of shale gas reservoirs is rarely applied to engineering, this study proposes a robust production data analysis method based on deconvolution, which is used for multi-well inter-well interference research. In this study, a multi-well conceptual trilinear seepage model for multi-stage fractured horizontal wells was established, and its Laplace solutions under two different outer boundary conditions were obtained. Then, an improved pressure deconvolution algorithm was used to normalize the scattered production data. Furthermore, the typical curve fitting was carried out using the production data and the seepage model solution. Finally,some reservoir parameters and fracturing parameters were interpreted, and the intensity of inter-well interference was compared. The effectiveness of the method was verified by analyzing the production dynamic data of six shale gas wells in Duvernay area. The results showed that the fitting effect of typical curves was greatly improved due to the mutual restriction between deconvolution calculation parameter debugging and seepage model parameter debugging. Besides, by using the morphological characteristics of the log-log typical curves and the time corresponding to the intersection point of the log-log typical curves of two models under different outer boundary conditions, the strength of the interference between wells on the same well platform was well judged. This work can provide a reference for the optimization of well spacing and hydraulic fracturing measures for shale gas wells.

关键词： Shale gas Inter-well interference Deconvolution Production data analysis Typical curves Multi-stage fractured horizontal well

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