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high-throughput screening of CO_(2) cycloaddition MOF catalyst with an explainable machine learning model

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Green Energy & Environment 2025年第1期10卷 132-138页

作者： Xuefeng Bai Yi li Yabo Xie Qiancheng Chen Xin Zhang jian-Rong li Beijing Key Laboratory for Green Catalysis and Separation and Department of Chemical Engineering College of Materials Science&EngineeringBeijing University of TechnologyBeijing100124China

The high porosity and tunable chemical functionality of metal-organic frameworks(MOFs)make it a promising catalyst design ***-throughput screening of catalytic performance is feasible since the large MOF structure database is *** this study,we report a machine learning model for high-throughput screening of MOF catalysts for the CO_(2) cycloaddition *** descriptors for model training were judiciously chosen according to the reaction mechanism,which leads to high accuracy up to 97%for the 75%quantile of the training set as the classification *** feature contribution was further evaluated with ShAP and PDP analysis to provide a certain physical understanding.12,415 hypothetical MOF structures and 100 reported MOFs were evaluated under 100℃ and 1 bar within one day using the model,and 239 potentially efficient catalysts were *** them,MOF-76(Y)achieved the top performance experimentally among reported MOFs,in good agreement with the prediction.

关键词： Metal-organic frameworks high-throughput screening Machine learning Explainable model CO_(2)cycloaddition

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Macro-and micro-mechanical response and damage mechanism of sandstone under high-temperature conditions

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International journal of Mining Science and Technology 2025年第2期35卷 265-274页

作者： Laiwei Wu Yanli huang junmeng li Guiyuan Wang Yingshun li Xiaotong li junzhi Chen Chuning ji State Key Laboratory of Coal Exploration and Intelligent Mining School of MinesChina University of Mining and TechnologyXuzhou 221116China Key Laboratory of Xinjiang Coal Resources Green Mining Ministry of EducationXinjiang Institute of EngineeringUrumqi 830023China

The thermal effects of coal combustion considerably influence the physical and chemical properties,structural characteristics, and stability of rocks, posing a serious threat to the safety of coal mining operations. In this study, the impacts of temperature on the physical and chemical characteristics(i.e., mineral phase, microstructure, and mechanical strength) of sandstone were investigated by employing experimental methods, including microstructural analysis, uniaxial acoustic emission(AE), and nuclear magnetic resonance(NMR). The results indicate that temperature alters the mineral phase and the pore characteristics, and these two factors jointly affect the mechanical properties of sandstone. The influence of temperature on the mechanical strength of sandstone is categorized into low-temperature strengthening and high-temperature damage, with a threshold temperature identified at 600 ℃. The lowtemperature strengthening effect encompasses both pore strengthening and mineral phase strengthening, while the high-temperature damage effect primarily results from pore damage. As the experimental temperature rises, both the number of AE events and the AE energy transition from a surge in the postpeak failure stage to a stepwise increase during the loading process. This transition implies that the failure mode of the sandstone sample evolves from brittle failure to tensile failure.

关键词： Thermal effects Mineral phase Pore structure Acoustic emission energy Microscopic morphology

Understanding excitonic behavior and electroluminescence light emitting diode application of carbon dots

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Chinese Chemical Letters 2025年第2期36卷 201-206页

作者： Yuan liu Boyang Wang Yaxin li Weidong li Siyu Lu School of Chemistry and Chemical Engineering Henan University of Technology College of Chemistry Zhengzhou University College of Material Engineering Henan International Joint Laboratory of Rare Earth Composite MaterialsHenan University of Engineering

Carbon dots (CDs),due to their low cost,high stability,and high luminous efficiency,have emerged as an excellent material for the emissive layer in next-generation electroluminescent light-emitting diodes(ELEDs).however,improving the efficiency of fluorescent CDs-based ELEDs remains challenging,primarily because it is difficult to utilize triplet excitons in the electroluminescence ***,enhancing the exciton utilization efficiency of CDs during electroluminescence is *** on this,we exploited the characteristic large exciton binding energy commonly found in CDs to develop exciton-emitting *** CDs facilitate the radiative recombination of excitons during electroluminescence,thereby improving the electroluminescent *** rationally selecting precursors,we developed high quantum efficiency CDs and subsequently constructed CDs-based *** blue-light device exhibited an external quantum efficiency of over 4%.This study introduces a novel design concept for CDs,providing a new strategy for developing high-performance blue ELEDs based on CDs.

关键词： Carbon dots Controllable preparation Electroluminescence Exciton emission light-emitting diodes

A deeper and hotter Martian core-mantle differentiation inferred from FeO partitioning

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Science Bulletin 2025年第3期70卷 429-436页

作者： Yunguo li Chunhui li You Zhou Yun liu huaiwei Ni State Key Laboratory of lithospheric and Environmental Coevolution University of Science and Technology of ChinaHefei 230026China Deep Space Exploration Laboratory/School of Earth and Space Sciences University of Science and Technology of ChinaHefei 230026China Research Centre for Planetary Science College of Earth and Planetary SciencesChengdu University of TechnologyChengdu 610059China State Key Laboratory of Ore Deposit Geochemistry Chinese Academy of SciencesGuiyang 550081China

The core-mantle differentiation process plays a pivotal role in redistributing material on a massive scale,shaping the long-term evolution of rocky *** this process is crucial for gaining insights into the accretion and evolution of planets like ***,the details of Mars’s core-mantle differentiation remain poorly understood due to limited compositional data for its core and *** this study,we aim to constrain the Martian core-mantle differentiation by examining FeO partitioning between core and mantle materials,incorporating improved Martian compositional data from the InSight *** ab initio thermodynamic techniques,we calculated the FeO partition coefficient between liquid iron and silicate *** results align with previous studies while also clarifying the factors affecting partitioning *** on these findings and estimates of oxygen concentration in the core,we infer that Mars’s core and mantle likely differentiated at temperatures above 2440 K and pressures ranging from 14 to 22 *** these estimates are higher than previously reported,they are consistent with observed abundances of moderately siderophile elements and Mars’s accretion models.

关键词： Mars Core-mantle differentiation Volatile Partitioning

A comprehensive review of deactivation and modification of selective catalytic reaction catalysts installed in cement kilns

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journal of Environmental Sciences 2025年第2期148卷 451-467页

作者： Yang Zheng Yi Xing Guoliang li jiajia Gao Rui li Qi liu Tao Yue School of Energy and Environmental Engineering University of Science and Technology BeijingBeijing 100083China State Key Laboratory of Advanced Metallurgy University of Science and Technology BeijingBeijing 100083China

After the ultralow emission transformation of coal-fired power plants,cement production became China’s leading industrial emission source of nitrogen *** gas dust contents at the outlet of cement kiln preheaters were as high as 80-100 g/m^(3),and the calcium oxide content in the dust exceeded 60%.Commercial V_(2)O_(5)(-WO3)/TiO_(2) catalysts suitable for coal-fired flue gas suffer from alkaline earth metal Ca poisoning of cement kiln flue *** studies have also identified the poisoning of cement kiln selective catalytic reaction(SCR)catalysts by the heavy metals lead and *** of the poisoning process is the primary basis for analyzing the catalytic *** review summarizes and analyzes the SCR catalytic mechanism and chronicles the research progress concerning this poisoning *** on the catalytic and toxification mechanisms,it can be inferred that improving the anti-poisoning performance of a catalyst enhances its acidity,surface redox performance-active catalytic sites,and shell layer *** data provide support in guiding engineering practice and reducing operating costs of SCR ***,future research directions for SCR denitrification catalysts in the cement industry are *** study provides critical support for the development and optimization of poisoning-resistant SCR denitrification catalysts.

关键词： Cement Flue Gas Nh_(3)-SCR CaO Poisoning Mechanism Anti-poisoning Modification

Compound heterozygous mutation of AFG3L2 causes autosomal recessive spinocerebellar ataxia through mitochondrial impairment and MICU1 mediated Ca2+overload

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Science China(life Sciences) 2025年第2期68卷 484-501页

作者： hongyu li Qingwen Ma Yan Xue linlin Cai liwen Bao Lei hong Yitao Zeng Shu-Zhen huang Richard h.Finnell Fanyi Zeng Shanghai Institute of Medical Genetics Shanghai Children’s HospitalShanghai Jiao Tong University School of MedicineShanghai 200040China Department of histo-Embryology Genetics and Developmental BiologyShanghai Jiao Tong University School of MedicineShanghai 200025China NhC Key Laboratory of Medical Embryogenesis and Developmental Molecular Biology Shanghai Key Laboratory of Embryo and Reproduction EngineeringShanghai 200040China Center for Precision Environmental health Baylor College of MedicineHouston 77030USA School of Pharmacy Macao University of Science and TechnologyMacao 999078China

Autosomal recessive spinocerebellar ataxias(SCARs)are one of the most common neurodegenerative diseases characterized by progressive *** SCARs are known to be caused by mutations in multiple genes,there are still many cases that go undiagnosed or are *** this study,we presented a SCAR patient,and identified a probable novel pathogenic mutation(c.1A>G,p.M1V)in the AFG3L2 start *** proband's genotype included heterozygous mutations of the compound AFG3L2(p.[M1V];[R632X](c.[1A>G];[1894.C>T])),which were inherited from the father(c.1A>G,p.M1V)and mother(c.1894C>T,p.R632X).Functional studies performed on hi PSCs(human induced pluripotent stem cells)generated from the patients and hEK293T cells showed that the mutations impair mitochondrial function and the unbalanced expression of AFG3L2 mRNA and protein ***,this novel mutation resulted in the degradation of the protein and the reduction of the stability of the AFG3L2 protein,and MCU(mitochondrial calcium uniporter)complex mediated Ca2+overload.

关键词： AFG3L2 gene autosomal recessive spinocerebellar ataxia mitochondrial impairment Ca2+overload

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The Tibetan Plateau darkening initiates positive feedback through the Arctic

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Science Bulletin 2025年第3期70卷 299-300页

作者： Laurent li Laboratoire de Météorologie Dynamique Centre National de la Recherche ScientifiqueSorbonne UniversitéParis 75005France

With its high elevation and its geographic location in the subtropics,the Tibetan Plateau exerts strong mechanic forcing and thermodynamic control on the atmospheric general circulation,and consequently on climate var... 详细信息

关键词： Tibetan Plateau Arctic

Characteristics and phytotoxicity of hydrochar-derived dissolved organic matter:Effects of feedstock type and hydrothermal temperature

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journal of Environmental Sciences 2025年第3期149卷 139-148页

作者： Qianqian Lang Xuan Guo Chao Wang lingyao li Yufei li junxiang Xu Xiang Zhao jijin li Bensheng liu Qinping Sun Guoyuan Zou Institute of Plant Nutrition and Resources Beijing Academy of Agriculture and Forestry SciencesBeijing 100097China

The dissolved organic matter(DOM)with high mobility and reactivity plays a crucial role in *** this study,the characteristics and phytotoxicity ofDOMreleased fromthe hydrochars prepared from different feedstocks(cowmanure,corn stalk and Myriophyllum aquaticum)under three hydrothermal carbonization(hTC)temperatures(180,200 and 220°C)were *** results showed that the hydrochars had high dissolved organic carbon content(20.15 to 37.65 mg/g)and its content showed a gradual reduction as hTC temperature *** fluorescent components including mixed substance of fulvic acid-like and humic acid-like substances(C1,30.92%-58.32%),UVA humic acid-like substance(C2,25.27%-29.94%)and protein-like substance(C3,11.74%-41.92%)were identified in hydrochar DOM by excitation emission matrix spectra coupled with parallel factor *** hTC temperature increased the relative proportion of aromatic substances(C1+C2)and humification degree of hydrochar DOM from cow manure,while it presented adverse effects on the hydrochar DOM from corn stalk and *** principal component analysis suggested that feedstock type and hTC temperature posed significant effects on the characteristics of hydrochar ***,seed germination test of all hydrochar DOM demonstrated that the root length was reduced by 8.88%-26.43%in contrast with control,and the germination index values were 73.57%-91.12%.These findings provided new insights into the potential environmental effects for hydrochar application in soil.

关键词： hydrochar hydrothermal temperature Dissolved organic matter Excitation emission matrix Parallel factor analysis Phytotoxicity

Darboux transformation,positon solution,and breather solution of the third-order flow Gerdjikov–Ivanov equation

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Chinese Physics B 2025年第1期34卷 195-202页

作者： Shuzhi liu Ning-Yi li Xiaona Dong Maohua li School of Statistics and Data Science Ningbo University of TechnologyNingbo 315211China School of Mathematics and Statistics Ningbo UniversityNingbo 315211China College of Wealth and Management Ningbo University of Finance and EconomicsNingbo 315175China

The third-order flow Gerdjikov–Ivanov(TOFGI)equation is studied,and the Darboux transformation(DT)is used to obtain the determinant expression of the solution of this *** this basis,the soliton solution,rational solution,positon solution,and breather solution of the TOFGI equation are obtained by taking zero seed solution and non-zero seed *** exact solutions and dynamic properties of the Gerdjikov–Ivanov(GI)equation and the TOFGI equation are compared in detail under the same conditions,and it is found that there are some differences in the velocities and trajectories of the solutions of the two equations.

关键词： third-order flow Gerdjikov-Ivanov equation solitons positons breathers

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