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“Blocking and rebalance”mechanism-guided design strategies of bimetallic doped 2D a-phosphorus carbide as efficient catalysts for N_(2) electroreduction

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Journal of Energy Chemistry 2024年第10期97卷 68-78,I0003页

作者： Cheng He Jianglong Ma Shen xi Wenxue Zhang State Key Laboratory for Mechanical Behavior of Materials School of Materials Science and EngineeringXi'an Jiaotong UniversityXian 710049ShanxiChina School of Materials science and Engineering Chang'an UniversityXi'an 710064ShaanxiChina

Compared to single atom catalysts(SACs),the introduction of dual atom catalysts(DACs)has a significantly positive effect on improving the efficiency in the electrocatalytic nitrogen reduction reaction(NRR)which provides an environmental alternative to the Haber-Bosch ***,the research on the mechanism and strategy of designing bimetallic combinations for better performance is still in its early ***,based on"blocking and rebalance"mechanism,45 combinations of bimetallic pair dopedα-phosphorus carbide(TM_(A)TM_(B)@PC)are investigated as efficient NRR catalysts through density functional theory and machine learning *** a multi-step screening,the combinations of TiV,TiFe,MnMo,and FeW exhibit highly efficient catalytic performance with significantly lower limiting potentials(-0.17,-0.18,-0.14,and-0.30 V,respectively).Excitingly,the limiting potential for CrMo and CrW combinations is 0 V,which are considered to be extremely suitable for the NRR *** mechanism of"blocking and rebalance"is revealed by the exploration of charge transfer for phosphorus atoms in electron blocking ***,the descriptorφis proposed with machine learning,which provides design strategies and accurate prediction for finding efficient *** work not only offers promising catalysts TM_(A)TM_(B)@PC for NRR process but also provides design strategies by presenting the descriptorφ.

关键词： DACs Nitrogen reduction reaction 2D a-phosphorus carbide Inherent attributes Machine learning

Accelerating the solving of mechanical equilibrium caused by lattice misfit through deep learning method

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Advances in Manufacturing 2024年第3期12卷 512-521页

作者： Chen-xi Guo Hui-Ying Yang Rui-Jie Zhang Collaborative Innovation center of Steel Technology University of Science and Technology BeijingBeijing100083People’s Republic of China Beijing Laboratory of Metallic Materials and Processing for Modern Transportation University of Science and Technology BeijingBeijing100083People’s Republic of China

Precipitation is a common phenomenon that occurs during heat *** is internal stress around the precipitate owing to the lattice misfit between the precipitate and *** internal stress has a significant influence not only on the precipitation kinetics but also on the material *** misfit stress can be obtained by numerically solving the mechanical equilibrium ***,this process is complex and *** developed a new approach based on deep learning to accelerate the solution *** training data were first generated by a phase-field model coupled with elastic mechanical equilibrium equations,which were solved using the finite difference *** obtained precipitate morphologies and corresponding stress distributions were input data for training the physics-informed(PI)UNet *** well-trained PI-UNet model can then be applied to predicting stress distributions with the precipitate morphology as the *** accuracy and efficiency are discussed in this *** results showed that the PI-UNet model was an appropriate approach for quickly predicting the misfit stress between the precipitate and matrix.

关键词： Precipitate Mechanical equilibrium Heat treatment Deep learning

B-cell lymphoma-2 phosphorylation at Ser70 site-related autophagy mediates puerarin-inhibited the apoptosis of MC3T3-E1 cells during osteoblastogenesis

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Journal of Traditional Chinese Medicine 2024年第1期44卷 27-34页

作者： LI xi LIN xiangquan CHEN Dongdong LIU Hui the Third Clinical Medical College Fujian Medical University Department of Orthopedics Fuzhou Second HospitalFuzhou 350007China

OBJECTIVE:To explore the relationship between autophagy and apoptosis regulated by puerarin during ***:In this study,the effects of puerarin on the autophagic activity and apoptosis level of osteoblast precursors(MC3T3-E1 cells)was ***,the roles of puerarin on B-cell lymphoma-2(Bcl-2)phosphorylation at different sites in osteoblast precursors were *** effect of puerarin on the interaction between Bcl-2 and autophagy regulatory molecule or pro-apoptotic molecule was also investigated using Co-immunoprecipitation *** addition,the effect of puerarin on mitochondrial membrane potential of osteoblast precursors was also identified by mitochondrial membrane potential fluorescence probe ***:Our results showed that puerarin can promote the autophagic activity and apoptosis level of *** addition,puerarin promoted Bcl-2phosphorylation at Ser70 site,and the dissociation of Bcl-2-Beclin1 ***,puerarin could enhance the binding of Bcl-2-Bcl-2-Associated X(Bax)complex in MC3T3-E1 ***,puerarin increased the mitochondrial membrane potential of MC3T3-E1 ***:Therefore,puerarin promotes Beclin1into autophagy flux through Bcl-2 phosphorylation at Ser70,thereby enhancing autophagy of osteoblast precursors,which mediates its anti-apoptotic role during ***,the dissociation of Bcl-2-Beclin1 complex is conducive to the binding of Bcl-2-Bax complex,which resists the apoptosis of osteoblast precursors via the increased mitochondrial membrane potential.

关键词： puerarin osteoblasts autophagy apoptosis lymphoma B-cell

Cobalt-catalyzed reductive alkynylation to construct C(sp)-C(sp^(3))and C(sp)-C(sp^(2))bonds

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Chinese Chemical Letters 2024年第7期35卷 253-258页

作者： Lei Wan Yizhou Tong xi Lu Yao Fu Hefei National research center for Physical sciences at the Microscale iChEMCAS Key Laboratory of Urban Pollutant ConversionAnhui Province Key Laboratory of Biomass Clean EnergyUniversity of Science and Technology of ChinaHefei 230026China Key Laboratory of Precision and Intelligent Chemistry School of Chemistry and Materials ScienceUniversity of Science and Technology of ChinaHefei 230026China

Transition-metal-catalyzed cross-electrophile coupling has emerged as a reliable method for constructing carbon–carbon ***,we report a general method,cobalt-catalyzed reductive alkynylation,to construct C(sp)-C(sp^(3))and C(sp)-C(sp^(2))*** presented reaction has a broad substrate scope,enabling the efficient cross-electrophile coupling between alkynyl bromides with alkyl halides and aryl or alkenyl(pseudo)*** presented reaction is conducted under mild conditions,tolerating many functional groups,thus suitable for the modification and synthesis of biologically active molecules.

关键词： Cobalt-catalysis Cross-electrophile coupling Carbon-carbon bond formation Reductive alkynylation Alkyne synthesis

Improving lipid production by Rhodotorula glutinis for renewable fuel production based on machine learning

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Frontiers of Chemical science and Engineering 2024年第5期18卷 23-35页

作者： Lihe Zhang Changwei Zhang xi Zhao Changliu He Xu Zhang National Energy R&D center for Biorefinery Beijing University of Chemical TechnologyBeijing 100029China Collage of Life science and Technology Beijing University of Chemical TechnologyBeijing 100029China Beijing Key Laboratory of Bioprocess Beijing University of Chemical TechnologyBeijing 10029China

Microbial lipid fermentation encompasses intricate complex cell growth processes and heavily relies on expert experience for optimal *** modeling of the fermentation process assists researchers in making intelligent decisions,employing logical reasoning and strategic planning to optimize lipid *** this study,the effects of medium components and concen-trations on lipid fermentation were investigated,*** then,leveraging the collated data,a variety of machine learning algorithms were used to model and optimize the lipid fermentation *** models,based on artificial neural networks and support vector machines,achieved R?values all higher than 0.93,ensuring accurate predictions of the fermentation *** linear regression was used to evaluate the respective target parameter,which were affected by the medium components of lipid ***,single and multi-objective optimiza-tion were conducted for lipid fermentation using the genetic *** results demonstrated the maximum biomass of 50.3 g·L^(-1) and maximum lipid concentration of 14.1 g:L^(-1) with the error between the experimental and predicted values less than 5%.The results of the multi-objective optimization reveal the synergistic and competitive relationship between biomass,lipid concentration,and conversion rate,which lay a basis for in-depth optimization and amplification.

关键词： microbial lipid machine learning artificial neural network support vector machine genetic algorithm

Characterization of Fe-containing particles in Chengdu,southwest china,using single-particle aerosol mass spectrometry

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Journal of Environmental sciences 2024年第2期136卷 110-120页

作者： Renjiang He Junke Zhang Luyao Chen Wei Zhang Yingwei xi School of Public Health Southwest Medical UniversityLuzhou 646000China Faculty of Geosciences and Environmental Engineering Southwest Jiaotong UniversityChengdu 611756China Sichuan Environmental Monitoring center Chengdu 610074China

Single-particle aerosol mass spectrometry was used to study the characteristics of Fecontaining particles during winter in Chengdu,southwest *** mass concentrations of PM_(2.5)and PM_(10)during the study period were 64±38 and 89±49μg/m~3,respectively,and NO_(2)and particulate matter were high compared with most other regions of *** Fecontaining particles were divided into seven categories with different mass spectra,sources and aging *** highest contribution was from Fe mixed with carbonaceous components(Fe-C,23.1%)*** was more mixed with sulfate than nitrate and therefore the contribution of Fe mixed with sulfate(Fe-S,20.7%)particles was higher than that of Fe mixed with nitrate(Fe-N,12.5%)*** contributions from Fe-containing particles related to primary combustion were high in the small particle size range,whereas aged Fecontaining particles and dust-related particles were mostly found in the coarse particle size *** air masses mainly originated from the west and east of Chengdu,and the corresponding PM_(2.5)concentrations were 79±36 and 55±36μg/m~3,*** west and east air masses showed stronger contributions of Fe-containing particles related to biomass burning(Fe-B)and fossil fuel combustion(Fe-C and Fe-S)particles,*** southwest area contributed the most Fe-containing *** assessments of the effects of Fe-containing particles during heavy pollution period should pay more attention to Fe-C and Fe-S ***-reduction of Fe-containing particles should consider both local emissions and short-distance transmission from the surrounding areas.

关键词： Fe-containing particles Particle composition Potential source areas Evolution Chengdu

Chain Extender-induced Hydrogen Bonding Organization Determines the Morphology and Properties of Thermoplastic Polycarbonate Polyurethane

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Chinese Journal of Polymer science 2024年第1期42卷 87-96,I0009页

作者： Yi-Lang Qin Ping Zhu Chen-xi Ouyang xia Dong Fuwai Hospital Chinese Academyof Medical Sciences&Peking Union Medical College/National Center for Cardiovascular DiseasesBejing 100037China CASKey Laboratoryof Engineering Plastics CAS Research/Education Centerfor Excellence in Molecular SciencesInstitute ofChemistryChinese Academy of SciencesBeijing 100190China university of Chinese Academy of sciences Beijing 100049China

Thermoplastic polycarbonate polyurethanes(PCUs) are multiblock copolymers that have been applied for medical devices for long time. Aliphatic diols are common chain extenders(CE) involved in the composition of the hard segments of PCU. However, limited knowledge was discovered about how the chemical structure of CE affects the hydrogen bonding organization within PCUs and their mechanical *** investigate this problem, a group of PCUs were synthesized respectively by extending the polymer chain with 1,4-butanediol(BDO),aminoethanol(MEA), ethanediol(EO) as three kinds of chain extenders. Tiny differences in the CE chemical structure results in remarkable variations in phase separation, condensed morphologies, thermal and mechanical properties, which are characterized by Fourier transform infrared spectrometer, atomic force microscopy, small-angle X-ray scattering, differential scanning calorimetry, and tensile tests. The microstructural evolution during unilateral deformation and the different mechanism induced by the different CEs was probed and unveil by in situ wide-and small-angle X-ray diffraction. Symmetry of CE can improve the organization of the hydrogen bonding. The coherence strength of the urethane/urea group also plays a key role by comparing the two PCUs with ethanediol and aminoethanol.

关键词： Thermoplastic polycarbonate polyurethane Chain extender Hydrogen bonding Mechanical properties

Liquid metal biomaterials: translational medicines,challenges and perspectives

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National science Review 2024年第2期11卷 264-284页

作者： Hanchi Xu Jincheng Lu Yikuang xi Xuelin Wang Jing Liu Department of Biomedical Engineering School of Medicine Tsinghua University Beijing Tsinghua Changgung Hospital School of Clinical Medicine Tsinghua University Shanghai World Foreign Language Academy Beijing Advanced Innovation center for Biomedical Engineering School of Engineering MedicineBeihang University Beijing Key Lab of Cryo-Biomedical Engineering and Key Lab of Cryogenics Technical Institute of Physics and Chemistry Chinese Academy of Sciences

Until now, significant healthcare challenges and growing urgent clinical requirements remain incompletely addressed by presently available biomedical materials. This is due to their inadequate mechanical compatibility, suboptimal physical and chemical properties, susceptibility to immune rejection, and concerns about long-term biological safety. As an alternative, liquid metal(LM) opens up a promising class of biomaterials with unique advantages like biocompatibility, flexibility, excellent electrical conductivity,and ease of functionalization. However, despite the unique advantages and successful explorations of LM in biomedical fields, widespread clinical translations and applications of LM-based medical products remain limited. This article summarizes the current status and future prospects of LM biomaterials, interprets their applications in healthcare, medical imaging, bone repair, nerve interface, and tumor therapy, *** to translate LM materials into medicine and obstacles encountered in practices are *** that, we outline a blueprint for LM clinics, emphasizing their potential in making new-generation artificial organs. Last, the core challenges of LM biomaterials in clinical translation, including bio-safety,material stability, and ethical concerns are also discussed. Overall, the current progress, translational medicine bottlenecks, and perspectives of LM biomaterials signify their immense potential to drive future medical breakthroughs and thus open up novel avenues for upcoming clinical practices.

关键词： liquid metal biomaterials translational medicine clinical device healthcare therapeutics

Molecular cloning and functional analysis of two calcium associated cuticular protein genes in Neocaridina denticulata sinensis

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Journal of Oceanology and Limnology 2024年第5期42卷 1659-1672页

作者： xi GAO Mengmeng DUAN Yuying SUN Jiquan ZHANG School of Life sciences/Hebei Basic science center for Biotic Interaction Hebei UniversityBaoding 071002China Institute of Life science and Green Development Hebei UniversityBaoding 071002China

The body surface of crustaceans is covered with a sturdy *** growth and development of crustaceans are realized through *** denticulata sinensis is a suitable candidate for crustacean scientific *** calcium-associated cuticular protein genes,named NdCAP-1 and NdCAP-2,were obtained from *** *** docking simulated the binding effect of both proteins and calcium ***-quantitative reverse transcription PCR results show that NdCAP-1 is expressed in D_(2-4) stage,NdCAP-2 expressed in D_(2-4) and A-B stages,and both were significantly expressed in the cephalothorax cuticle and ***,it was revealed that NdCAP-1 and NdCAP-2 are regulated by NdEcR-mediated 20 E signaling *** of NdCAP-1 and NdCAP-2 was observed to cause surface *** recombinant proteins(rNdCAP-1 and rNdCAP-2),obtained by prokaryotic expression,had calcium-binding and chitin-binding ability,inhibited formation of calcium carbonate *** results show that calcium-associated cuticular proteins play important roles in cuticle formation and calcification.

关键词： Neocaridina denticulata sinensis calcium-associated cuticular protein molting cycle RNAi calcium-binding ability