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

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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

Emerging high-entropy strategy: A booster to the development of cathode materials for power batteries

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Journal of Advanced Ceramics 2024年第8期13卷 1093-1118页

作者： Liping Huang Jinging Zhu J-Xuan Liu Houzheng Wu guo-jun Zhang State Key Laboratory for Modification of Chemical Fibers and Polymer Materials Institute of Functional MaterialsCollege of Materials Science and EngineeringDonghua UniversityShanghai 201620China SIAMC Advanced Materials Cooperation Huzhou 313100China

The coordinated development of new energy vehicles and the energy storage industry has become essential for reducing carbon *** cathode material is the key material that determines the energy density and cost of a power battery,but currently developed and applied cathode materials cannot meet the requirements for high specific capacity,low cost,safety,and good ***-entropy materials(HEMs)are a new type of single-phase material composed of multiple principal elements in equimolar or near-equimolar *** interaction between multiple elements can play an important role in improving the comprehensive properties of the material,which is expected to solve the limitations of battery materials in practical ***,this review provides a comprehensive overview of the current development status and modification strategies of power batteries(lithium-ion batteries(LiBs)and sodium-ion batteries(SIBs)),proposes a high-entropy design strategy,and analyses the structure-activity relationship between the high-entropy effects and battery ***,future research topics related to high-entropy cathode materials,including computational guide design,specific synthesis methods,high-entropy electrochemistry,and high-throughput databases,are *** review aims to provide practical guidance for the development of high-entropy cathode materials for next-generation power batteries.

关键词： cathode materials lithium-ion battery(LIB) sodium-ion battery(SIB) high-entropy strategy

Fabrication of Molecularly Imprinted Electrospun Nanofibers with Mono-amidoxime Functional Ligand for Efficient Decontamination of Toxic Organophosphates

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Chinese Journal of Polymer Science 2024年第4期42卷 446-456页

作者： Lan Wang Peng Jiang Ya-Lin Niu jun-Peng Cao Tian-Ying guo Key Laboratory of Functional Polymer Materials Ministry of EducationInstitute of Polymer ChemistryCollege of Chemistry and Frontier Science Center for the Creation of New Organic SubstancesNankai UniversityTianjin300071China

There is an urgent imperative to discover practical and efficacious artificial catalysts for the expeditious decontamination of toxic organophosphates. Herein, we propose a novel molecularly imprinted approach utilizing electrospun fiber scaffolds. Specifically, an amidoxime-based functional polymer (PMAOX) has been synthesized, which contains amidoxime groups that can act as nucleophiles and ligands for the formation of catalytic active sites. This polymer was blended with polyacrylonitrile (PAN), a well-processable material, to prepare a nanofiber mat using electrospinning techniques. Then, the amidoxime side groups on fiber surface were further cross-linked after the molecular coordination of templates to complete the molecularly imprinting process. This approach can not only enhance the content of functional molecularly imprinted polymers without affecting structural stability, but also combines surface MI technology to fully expose and leverage the advantages of active sites. The as prepared molecularly imprinted electrospun nanofibers MIF-Zn-PMAOX/PAN-6/4 catalyzes the degradation of paraoxon with a half-life of 32 min, and MIF-Ag-PMAOX/PAN catalyzes the degradation of parathion with a half-life of 18 min. The maximum catalytic rate evidence rate enhancements nearly 3700-fold of the self-hydrolysis. Thus, the mono-amidoxime based molecularly imprinted fibers demonstrate the versatility and superiority as self-detoxifying for organophosphates.

关键词： Organophosphateshydrolysis Electrospinning Molecular imprinting

Metal-Free Synthesis of 2-Aminobenzothiazoles via I2-Catalyzed Tandem Cyclization Reaction of Amines and Carbon Disulfide

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Chinese Journal of Chemistry 2024年第8期42卷 846-852页

作者： Ting Chen Wei Feng Ruitong Yang Shanping Chen guo-jun Deng Key Laboratory for Green Organic Synthesis and Application of Hunan Province Key Laboratory of Environmentally Friendly Chemistry and Application of Ministry of EducationCollege of ChemistryXiangtan UniversityXiangtanHunan411105 China School of Chemistry and Chemical Engineering Henan Normal UniversityXinxiangHunan453007 China

Comprehensive Summary,A convenient approach for the construction of 2-aminobenzothiazoles via I2-catalyzed tandem cyclization reaction of amines and carbon disulfide has been *** present approach starts from simple and readily available starting materials,affording a series of 2-aminobenzothiazoles in up to 89%yields under metal-free *** this work,C—H/N—H functionalization was achieved and multiple C-hetero bonds were successfully constructed in one pot.

关键词： Sulfur heterocycles C-H functionalization Cyclization Tandem reaction Transition-metal-free Amines lodine N-Heterocycles

Controlling solid form and crystal habit of triphenylmethanol by antisolvent crystallization in a microfluidic device

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Chinese Chemical Letters 2024年第4期35卷 393-398页

作者： jun Lu Jinrui Yan Yaohao guo junjie Qiu Shuangliang Zhao Bo Bao East China University of Science and Technology Shanghai 200237China Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology and School of Chemistry and Chemical Engineering Guangxi UniversityNanning 530004China

Crystal habit and crystal form are critical elements in determining product properties and functions. In this work, we developed a microfluidic antisolvent crystallization technique to rapidly screen and accurately control the solid form and crystal habit of triphenylmethanol(Ph_(3)COH). This advanced technique separates the primary mixing of solutions from crystal formation(nucleation and growth) by introducing the microfluidic device, avoiding clogging in microchannels to obtain high-quality crystals. The results show that we can achieve controllable preparation of pure 2Ph_(3)COH·DMSO(DMSO solvate), pure Ph_(3)COH(form β), and mixed crystals with different mass ratios. Moreover, the microscale can prompt the DMSO solvate to grow into hexagonal sheet-like and bulk crystals. We can regulate the aspect ratio of hexagonal sheet-like crystals in binary solvents and control the crystal habit of the form β to transition between long needle-like shapes and short hexagonal prisms in DMF-H_(2)O. Meanwhile, we revealed that the solvent ratio, the antisolvent flow rate, and the initial concentration of Ph_(3)COH are the main factors affecting the solid form selectivity and morphology transition. Such a novel method would be considered as a promising technique to be extended to screen and control key crystallization parameters of other substances.

关键词： Microfluidics Triphenylmethanol Antisolvent crystallization Crystal habit Solid form

Heterobimetallic lanthanide tetrahedral cages:Synthesis,design and application for potential multimodal imaging contrast agent

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Journal of Rare Earths 2024年第2期42卷 278-285,I0002页

作者： Yongxiu Li Feng guo Siwei Wei Duofu Li jun Zhang Kai Xu Dongping Li Department of Chemistry Nanchang UniversityNanchang330031China Key Laboratory of Functional Molecule Design and Interface Process Anhui Jianzhu UniversityHefei230601China Department of Otolaryngology Head and Neck SurgeryThe Second Affiliated Hospital of Nanchang UniversityNanchang330006China

The construction and functionalization of lanthanide-organic cages have been a research hotspot in coordination *** from the unique luminescent and magnetic properties of lanthanide ions,the potential applications of lanthanide-organic cages in biological imaging applications are promising,but only a few corresponding explorations have been *** rein,we introduced a series of lanthanide tetrahedral cages,(Eu_(n)Gd_(4-n)L_(4))(sol)_8(n=0,1,2,3 and 4,where L=(4,4',4"-tris(4,4,4-trifluoro-1,3-dioxobutyl)-triphenylamine,and sol=dimethyl sulfoxide and methanol),with potential applications in biological *** the good luminescent and magnetic properties of Eu^(3+) and Gd^(3+) ions,Eu_(4)L_(4) and Gd_(4)L_(4) complexes show a high luminescence quantum yield of 29% in DMSO and large longitudinal relaxivity(r_(1)) of 11.4(mmol/L)^(-1)/s at 0.5 T in water containing 1 vol% DMSO,*** heterobimetallic Eu-Gd complexes achieve a dual imaging mode by combining luminescent and magnetic centers in one *** the Gd:Eu ratio increases from 1:3 to 3:1,the r_(1) values increases from 5.33 to 8.64(mmoI/L)^(-1)/s,higher than that of commercial contrast agent Gd-DOTA(3.23(mmol/L)^(-1)/s).Owing to their low toxicity and good cell imaging ability toward ECA 109 cells,the selfassembled Eu-Gd heterobimetallic tetrahedral cages could be potential candidates for the multimodal imaging contrast agent.

关键词： Lanthanide organic cage Luminescence Cell imaging Contrast agents Rare earths

BET inhibitors enhance the anti-cancer effect of etoposide by suppressing the MRN-ATM axis in the DNA damage response

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Genes & Diseases 2024年第1期11卷 19-22页

作者： Zhenhai Li Wenchao Xu Feng Chen jun Zhang Wei-guo Zhu Guangdong Key Laboratory of Genome Instability and Human Disease Prevention Department of Biochemistry and Molecular BiologyShenzhen University School of MedicineShenzhenGuangdong 518055China School of Pharmaceutical Sciences Shenzhen University Health Science CenterShenzhenGuangdong 518055China Base for International Science and Technology Cooperation:Carson Cancer Stem Cell Vaccines R&D Center International Cancer CenterShenzhen University Health Science CenterShenzhenGuangdong 518055China Shenzhen Bay Laboratory Shenzhen University School of MedicineShenzhenGuangdong 518055China Marshall Laboratory of Biomedical Engineering Shenzhen University School of MedicineShenzhenGuangdong 518055China

Etoposide is widely used for cancer chemotherapy in the ***,long-term etoposide treatment can lead to adverse effects or drug *** improve the situation,we evaluated the therapeutic efficiency of etoposide combined with inhibitors of bromodomain and extraterminal(BET)family proteins,which have recently emerged as novel anti-cancer targets due to their critical roles in cancer ***,we showed BRD4,one of the main targets of BET inhibitors,was involved in DNA damage response(DDR)via the homologous recombination(HR)repair pathway.

关键词： etoposide damage cancer

Development review and the prospect of oil shale in-situ catalysis conversion technology

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Petroleum Science 2024年第2期21卷 1385-1395页

作者： Li Wang Chen-Hao Gao Rui-Ying Xiong Xiao-jun Zhang Ji-Xiang guo The Unconventional Oil and Gas Institute China University of Petroleum-BeijingBeijing102200China

As an unconventional resource, oil shale possesses abundant reserves and significant potential for industrial applications. The rational and efficient development of oil shale resources holds immense importance in reducing national energy demand. In-situ catalytic technology, characterized by its high efficiency, low pollution, and minimal energy consumption, represents a key direction for future oil shale development. This paper provides a comprehensive review of research progress in in-situ oil shale mining technology, oil shale pyrolysis catalysts, the pyrolysis mechanism of kerogen, and the compatibility of different heating processes and catalysts. Furthermore, the paper proposes future research directions and prospects for oil shale in-situ catalytic technology, including reservoir modification, highefficiency catalyst synthesis, injection processes, and high-efficiency heating technology. These insights serve as valuable technical references for the advancement of oil shale in-situ catalytic technology.

关键词： Oil shale In-situ catalytic technology Pyrolysis catalyst Kerogen pyrolysis mechanism

Experimental Study on the Sinking and Leveling of A Large-Capacity Offshore Wind Turbine Five-Bucket Foundation in Sand

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China Ocean Engineering 2024年第4期38卷 586-601页

作者： LIAN Ji-jian ZHU Hang guo Yao-hua WANG Hai-jun YU Tong-shun State Key Laboratory of Hydraulic Engineering Intelligent Construction and Operation Tianjin UniversityTianjin 300072China School of Civil Engineering Tianjin UniversityTianjin 300072China Tianjin University of Technology Tianjin 300384China College of Engineering Ocean University of ChinaQingdao 266100China

As offshore wind farms expand into deeper and farther ocean regions and the unit capacity of offshore wind turbines(OWTs)increases,there is a pressing need for a new foundation structure that can accommodate deep-sea conditions and support large capacities while maintaining economical and *** meet this goal of integrated transportation and one-step installation,a novel five-bucket jacket foundation(FBJF),with its suction installation and leveling methods in sand,has been proposed,analyzed and experimentally ***,seepage failure experiments of the FBJF at various depths were conducted,and a formula for calculating the critical suction of seepage failure suitable for the FBJF in sand was chosen and recommended for use with a range of values for the permeability coefficient ***,through leveling experiments of the FBJF at different depths,the maximum adjustable leveling angle during the sinking process was defined using seepage failure and the adjustable leveling angle of the foundation as control *** leveling control strategies were proposed and ***,an automatic sinking and leveling control system for the FBJF was developed and experimentally verified for feasibility.

关键词： offshore wind turbine(OWT) bucket foundation seepage failure suction installation