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From atomistic modeling to materials design:computation-driven material development in lithium-ion batteries

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Science China Chemistry 2024年第1期67卷 276-290页

作者： Xiangrong Li Xiang Chen Qiang bai Yifei Mo Yizhou Zhu Research Center for Industries of the Future and School of Engineering Westlake UniversityHangzhou 310030China Department of Chemical Engineering Tsinghua UniversityBeijing 100084China College of Materials Science and Engineering Taiyuan University of TechnologyTaiyuan 030024China Department of Materials Science and Engineering University of MarylandCollege Park 20742United States

As an advanced energy storage system,lithium-ion batteries play an essential role in modern *** their ubiquitous success,there is a great demand for continuous improvements of the battery performance,including higher energy density,lower safety risk,longer cycling life,and lower *** performance improvement requires the design and development of novel electrode and electrolyte materials that exhibit desirable properties and satisfy strict *** modeling can provide a unique perspective to fundamentally understand and rationally design battery *** this paper,we review a few recent successful examples of computation-driven discovery and design in electrode and electrolyte ***,we highlight how atomistic modeling can reveal the underlying mechanisms,predict the important properties,and guide the design and engineering of electrode and electrolyte *** have a conclusion with a discussion of the unique capability of atomistic modeling in battery material development and provide a perspective on future challenges and directions for computation-driven battery material developments.

关键词： materials design computation modeling batteries electrolyte electrode

Ensemble successor representations for task generalization in offline-to-online reinforcement learning

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Science China(Information Sciences) 2024年第7期67卷 240-255页

作者： Changhong WANG Xudong YU Chenjia bai Qiaosheng ZHANG Zhen WANG Space Control and Inertial Technology Research Center Harbin Institute of Technology Shanghai Artificial Intelligence Laboratory Shenzhen Research Institute of Northwestern Polytechnical University School of Cybersecurity Northwestern Polytechnical University

In reinforcement learning(RL), training a policy from scratch with online experiences can be inefficient because of the difficulties in exploration. Recently, offline RL provides a promising solution by giving an initialized offline policy, which can be refined through online interactions. However, existing approaches primarily perform offline and online learning in the same task, without considering the task generalization problem in offline-to-online adaptation. In real-world applications, it is common that we only have an offline dataset from a specific task while aiming for fast online-adaptation for several tasks. To address this problem, our work builds upon the investigation of successor representations for task generalization in online RL and extends the framework to incorporate offline-to-online learning. We demonstrate that the conventional paradigm using successor features cannot effectively utilize offline data and improve the performance for the new task by online fine-tuning. To mitigate this, we introduce a novel methodology that leverages offline data to acquire an ensemble of successor representations and subsequently constructs ensemble Q functions. This approach enables robust representation learning from datasets with different coverage and facilitates fast adaption of Q functions towards new tasks during the online fine-tuning *** empirical evaluations provide compelling evidence showcasing the superior performance of our method in generalizing to diverse or even unseen tasks.

关键词： offline reinforcement learning online fine-tuning task generalization successor representations ensembles

Temperature-dependent self-trapped exciton emission in Cu(I) doped zinc-based metal halides from well-resolved excited state structures

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Nano Research 2024年第8期17卷 7768-7775页

作者： Yunlong bai Shuai Zhang Nengneng Luo Bingsuo Zou Ruosheng Zeng State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures School of Physical Science and TechnologyGuangxi UniversityNanning 530004China

Zero-dimensional metal halides are of unique structures and tunable photoluminescence properties,showing great potential applications such as light-emitting diodes(LEDs)and ***,we successfully synthesized Cu^(+)doped(MA)_(2)Zncl_(4)metal halides by a slow evaporation solvent *** introduction of Cu^(+)results in sky-blue self-trapped exciton emission in(MA)_(2)Zncl_(4) at 486 nm at room temperature,and a photoluminescence quantum yield is as high as 54.9%.Interestingly,at low temperatures,Cu^(+)-doped(MA)_(2)Zncl_(4) exhibits two emission peaks located at 482 and 605 nm,*** temperaturedependent dual emission indicates two excited state structures that exist on the triplet excited-state potential energy *** addition,the temperature sensor we fitted has good performance(Sr=1.65%·K^(−1)),which is the first attempt in Cu^(+) doped Znbased metal *** work enriches the family of sky-blue metal halides and provides a promising strategy for building skyblue LEDs.

关键词： sky-blue emission self-trapped exciton metal halides excited state structures temperature sensor

Heat distribution model under hydrogen-rich low-carbon conditions in blast furnace

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Journal of Iron and Steel Research International 2024年第3期31卷 584-594页

作者： Gang Wang Jun Xu Kun He Zhong-ping Zou Hao bai School of Metallurgy and Ecological Engineering University of Science and Technology BeijingBeijing 100083China CISDI Low-Carbon Blast Furnace Research Office MCC Low-Carbon Technology Research InstituteChongqing 401122China

Low carbon development of blast furnaces is one of the key technological directions in the current development of *** to the differences in the physical and chemical properties of hydrogen and carbon,hydrogen-rich media entering a blast furnace will change the heat distribution,thus affecting the stability of ***,a heat distribution model was proposed to study the temperature distribution in a blast furnace,simultaneously considering gas-solid heat exchange,slag and iron melting,and chemical *** model was used to analyze the temperature distribution of a 2300 m^(3) blast furnace and was verified via comparison with actual production ***,the effects of the injection rate of hydrogen-rich media,H2 concentration,and oxygen enrichment rate of the blast on the temperature distribution were *** indicated that the increase in the injection rate of the hydrogen-rich media decreased the amount of direct reduction and led to an increase in the furnace ***,an increase in the oxygen enrichment rate led to a decrease in the furnace temperature,but could reduce the solid fuel ratio,while the change in H2 concentration had less effect on the temperature *** combination of hydrogen-rich media injection and the increase in the oxygen enrichment rate would help to adjust the temperature distribution to the same level as the conventional blast furnace conditions.

关键词： Heat distribution Blast furnace Low-carbon condition Hydrogen enrichment Calculation model

Phase Patterning of Poly(oxime-ester)for Information Encryption by Photo-induced Isomerization

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Chinese Journal of Polymer Science 2024年第10期42卷 1488-1494,I0010页

作者： Yu-Fan Yang Yun bai Yi-Bao Li Chang-Fei He School of Chemistry and Chemical Engineering Gannan Normal UniversityGanzhou341000China

Crystal polymers or liquid crystal elastomers undergo a phase transition that results in a change in the corresponding optical properties,which has the potential to be applied in areas such as information encryption and *** utilization of these materials for patterning purposes requires different phase transition ***,once prepared,altering the phase transition temperature of them presents significant ***,a poly(oxime-ester)(POE)network is developed to achieve high-resolution and multilevel patterning by photo-induced *** as-prepared POE exhibits the ability to transition from an opaque state to a transparent state under temperature stimuli,with the transition temperature and kinetics dependent on UV light exposure ***,complex patterns and information can be encrypted through different selective regional exposure time and decrypted under specific temperature or cooling ***,we illustrate an example of temporal communication,where cooling time or temperature serves as the encoded *** research expands the application scope of advanced encryption materials,showcasing the potential of POE in dynamic information encryption and decryption processes.

关键词： Poly(oxime-ester) Isomerization Phase patterning Information encryption

Recent Advances in Asymmetric Structural Composites for Excellent Electromagnetic Interference Shielding: A Review

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Chinese Journal of Polymer Science 2024年第6期42卷 693-710页

作者： Ying Zhou bai Xue Lan Xie Chang-Mei Wu Qiang Zheng Department of Polymer Materials and Engineering College of Materials and Metallurgy Guizhou University National Engineering Research Center for Compounding and Modification of Polymer Materials National and Local Joint Engineering Research Center for Functional Polymer Membrane Materials and Membrane Processes State Key Laboratory of Public Big Data Guizhou University Department of Polymer Science and Engineering Zhejiang University

Since electromagnetic pollution is detrimental to human health and the environment, numerous efforts have been successively made to achieve excellent electromagnetic interference shielding effectiveness(EMI SE) via designing the hierarchical structures for electromagnetic interference(EMI) shielding polymer composites. Among the plentiful structures, the asymmetric structures are currently a hot spot, principally categorizing into multi-layered, porous, fibrous, and segregated asymmetric structures, which endows the high EMI shielding performance for polymer composites incorporated with magnetic, conductive, and/or dielectric micro/nano-fillers, due to the “absorption-reflection-reabsorption” shielding mechanism. Therefore, this review provides the retrospection and summary of the efforts with respect to abundant asymmetric structures and multifunctional micro/nano-fillers for enhancing EMI shielding properties, which is conducive to the booming development of polymeric EMI shielding materials for the promising prospect in modern electronics and 5-generation(5G) technology.

关键词： Asymmetric structure Micro/nano functional filler Polymer composite Electromagnetic interference shielding

Application of CRISPR/Cas12i.3 for targeted mutagenesis in broomcorn millet(Panicum miliaceum L.)

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Journal of Integrative Plant Biology 2024年第8期66卷 1544-1547页

作者： Yuhe bai Shengnan Liu Yan bai Zhisong Xu Hainan Zhao Haiming Zhao Jinsheng Lai Ya Liu Weibin Song State Key Laboratory of Maize Bio-breeding Key Laboratory of Genome Editing Research and ApplicationMinistry of Agriculture and Rural AffairsDepartment of Plant Genetics and BreedingNational Maize Improvement CenterCollege of Agronomy and BiotechnologyChina Agricultural UniversityBeijing 100193China National Agricultural Technology Extension&Service Center Beijing 100125China Beijing Key Laboratory of Maize DNA Fingerprinting and Molecular Breeding Beijing Academy of Agriculture and Forestry SciencesBeijing 100097China

As the global human population continues to grow and is predicted to reach 10 billion by 2050,the demand for food volume and quality raises a tremendous challenge(OECD/FAO,2017).The worldwide arable land area is decre... 详细信息

关键词： arable continue raise

Multi-electron reaction and fast Al ion diffusion of δ-MnO_(2) cathode materials in rechargeable aluminum batteries via first-principle calculations

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Chinese Chemical Letters 2024年第4期35卷 248-254页

作者： Lumin Zheng Ying bai Chuan Wu School of Materials Science&Engineering Beijing Institute of TechnologyBeijing 100081China Yangtze Delta Region Academy of Beijing Institute of Technology Jiaxing 314019China

Rechargeable aluminum batteries with multi-electron reaction have a high theoretical capacity for next generation of energy storage devices. However, the diffusion mechanism and intrinsic property of Al insertion into MnO_(2) are not clear. Hence, based on the first-principles calculations, key influencing factors of slow Al-ions diffusion are narrow pathways, unstable Al-O bonds and Mn^(3+) type polaron have been identified by investigating four types of δ-MnO_(2)(O3, O'3, P2 and T1). Although Al insert into δ-MnO_(2) leads to a decrease in the spacing of the Mn-Mn layer, P2 type MnO_(2) keeps the long(spacious pathways)and stable(2.007–2.030 A) Al-O bonds resulting in the lower energy barrier of Al diffusion of 0.56 e V. By eliminated the influence of Mn^(3+)(low concentration of Al insertion), the energy barrier of Al migration achieves 0.19 e V in P2 type, confirming the obviously effect of Mn^(3+) polaron. On the contrary, although the T1 type MnO_(2) has the sluggish of Al-ions diffusion, the larger interlayer spacing of Mn-Mn layer,causing by H_(2)O could assist Al-ions diffusion. Furthermore, it is worth to notice that the multilayer δ-MnO_(2) achieves multi-electron reaction of 3|e|. Considering the requirement of high energy density, the average voltage of P2(1.76 V) is not an obstacle for application as cathode in RABs. These discover suggest that layered MnO_(2) should keep more P2-type structure in the synthesis of materials and increase the interlayer spacing of Mn-Mn layer for providing technical support of RABs in large-scale energy storage.

关键词： Rechargeable aluminum batteries δ-MnO_(2) First-principles calculations Multi-electron reaction Diffusion mechanism

Immune status and combined immunotherapy progression in Kirsten rat sarcoma viral oncogene homolog(KRAS)-mutant tumors

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Chinese Journal of Cancer Research 2024年第4期36卷 421-441页

作者： Dongsheng He Rilan bai Naifei Chen Jiuwei Cui Cancer Center the First Hospital of Jilin UniversityChangchun 130021China

Kirsten rat sarcoma viral oncogene homolog(KRAS)is the most frequently mutated oncogene,occurring in various tumor *** extensive efforts over the past 40 years to develop inhibitors targeting KRAS mutations,resistance to these inhibitors has eventually emerged.A more precise understanding of KRAS mutations and the mechanism of resistance development is essential for creating novel inhibitors that target specifically KRAS mutations and can delay or overcome *** has developed rapidly in recent years,and in-depth dissection of the tumor immune microenvironment has led researchers to shift their focus to patients with KRAS mutations,finding that immune factors play an essential role in KRAS-mutant(KRAS-Mut)tumor therapy and targeted drug *** and transitions from targeted therapy to immunotherapy have provided new hope for treating refractory ***,we reviewed KRAS mutation-targeted treatment strategies and resistance issues,focusing on our in-depth exploration of the specific immune status of patients with KRAS mutations and the impact of body immunity following KRAS *** aimed to guide innovative approaches combining RAS inhibition with immunotherapy,review advances in preclinical and clinical stages,and discuss challenges and future directions.

关键词： Cancer KRAS mutation targeted therapy immunotherapy immune microenvironment