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Molecular recognition of cyclophanes in water

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Chinese Chemical Letters 2024年第5期35卷 32-44页

作者： Fang-Yuan Chen Wen-Chao geng Kang Cai Dong-Sheng Guo College of Chemistry State Key Laboratory of Elemento-Organic ChemistryKey Laboratory of Functional Polymer Materials(Ministry of Education)Frontiers Science Center for New Organic MatterCollaborative Innovation Center of Chemical Science and Engineering(Tianjin)Nankai UniversityTianjin 300071China College of Chemistry Nankai UniversityTianjin 300071China

Molecular recognition in water,the biological solvent,always receives significant research focus in supramolecular chemistry.The mechanisms of molecular recognition in water is key to comprehending biological processes at the molecular level.Over the past five decades,supramolecular chemists have developed a vast array of synthetic receptors with highly diverse structures and recognition properties.Among them,cyclophanes represent an important family of macrocyclic receptors that have been extensively explored.The aromatic moieties in cyclophanes not only facilitate chemical modifications to impart water solubility but also enable forming hydrophobic cavities for guest inclusion in aqueous environments.Pioneered by Koga et al.,who reported the first inclusion complex of cyclophanes in water and solid state,numerous water-soluble cyclophanes,including derivatives of blue box,calixarenes,resorcinarenes,pillararenes,octopusarenes,biphenarenes,coronarenes,and naphthotubes,etc.,have been synthesized and subjected to investigation of the recognition capabilities in aqueous solutions.This review provides an overview of cyclophane receptors designed to bind organic guests in water.We categorize them into two classes based on the modifications made to their hydrophobic cavities:those with“exo-functionalized hydrophobic cavities”and those with“endo-functionalized hydrophobic cavities”.We introduce their distinctive features and discuss strategies to enhance recognition affinity and selectivity.This review aims to inspire the development of novel synthetic receptors with intriguing properties and foster practical applications of cyclophanes.

关键词： Biomimetic receptor Cyclophane Molecular recognition Hydrophobic effect High-affinity Macrocycles

A Simplified Method for the Stress Analysis of Underground Transfer Structures Crossing Multiple Subway Tunnels

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Computer Modeling in Engineering & Sciences 2024年第6期139卷 2893-2915页

作者： Shen Yan Dajiang geng Ning Dai Mingjian Long Zhicheng Bai College of Civil Engineering Tongji UniversityShanghai200092China China Construction 4th Engineering Bureau 6th Corp. Ltd.Shanghai201199China Department of Civil and Architecture Engineering Hubei Polytechnic UniversityHuangshi435003China

According to the design specifications,the construction of extended piles involves traversing the tunnel’s upper region and extending to the underlying rock layer.To address this challenge,a subterranean transfer structure spanning multiple subway tunnels was proposed.Deliberating on the function of piles in the transfer structure as springs with axial and bending stiffness,and taking into account the force balance and deformation coordination conditions of beams and plates within the transfer structure,we established a simplified mechanical model that incorporates soil stratification by combining it with the Winkler elastic foundation beam model.The resolved established simplifiedmechanicalmodel employed finite difference technology and the Newton-Simpsonmethod,elucidating the mechanical mechanism of the transfer structure.The research findings suggest that the load carried by the upper structural columns can be transferred to the pile foundation beneath the beams through the transfer structure,subsequently reaching the deep soil layer and ensuring minimal impact on adjacent tunnels.The established simplified analysis method can be used for stress analysis of the transfer structure,concurrently considering soil stratification,pile foundation behavior,and plate action.The pile length,pile section size,and beam section size within the transfer structure should account for the characteristics of the upper load,ensuring an even distribution of the beam bending moment.

关键词： Crossing tunnels transfer structure force mechanism simplify analysis layered soil mass

Stress relaxation properties of calcium silicate hydrate:a molecular dynamics study

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Journal of Zhejiang University-Science A(Applied Physics & Engineering) 2024年第2期25卷 97-115页

作者： Zhicheng geng Shengwen TANG Yang WANG Hubao A Zhen HE Kai WU Lei WANG State Key Laboratory of Water Resources Engineering and Management Wuhan UniversityWuhan430072China Key Laboratory of Advanced Civil Engineering Materials of Ministry of Education School of Materials Science and EngineeringTongji UniversityShanghai200092China College of Materials Science and Engineering Xi’an University of Architecture and TechnologyXi’an710055China

The time-dependent viscoelastic response of cement-based materials to applied deformation is far from fully understood at the atomic level.Calcium silicate hydrate(C-S-H),the main hydration product of Portland cement,is responsible for the viscoelastic mechanism of cement-based materials.In this study,a molecular model of C-S-H was developed to explain the stress relaxation characteristics of C-S-H at different initial deformation states,Ca/Si ratios,temperatures,and water contents,which cannot be accessed experimentally.The stress relaxation of C-S-H occurs regardless of whether it is subjected to initial shear,tensile,or compressive deformation,and shows a heterogeneous characteristic.Water plays a crucial role in the stress relaxation process.A large Ca/Si ratio and high temperature reduce the cohesion between the calcium-silicate layer and the interlayer region,and the viscosity of the interlayer region,thereby accelerating the stress relaxation of C-S-H.The effect of the hydrogen bond network and the morphology of C-S-H on the evolution of the stress relaxation characteristics of C-S-H at different water contents was elucidated by nonaffine mean squared displacement.Our results shed light on the stress relaxation characteristics of C-S-H from a microscopic perspective,bridging the gap between the microscopic phenomena and the underlying atomic-level mechanisms.

关键词： Calcium silicate hydrate(C-S-H) Stress relaxation Ca/Si ratio Temperature Water content Atomic simulation

Design and modification of metal sulfide-based catalysts for lithiumsulfur batteries

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Particuology 2024年第3期86卷 86-100页

作者： Yufei Zhao Chuannan geng Li Wang Haotian Yang Wei Lv Quan-Hong Yang Nanoyang Group State Key Laboratory of Chemical EngineeringSchool of Chemical Engineering and TechnologyNational Industry-Education Integration Platform of Energy Storageand Collaborative Innovation Center of Chemical Science and Engineering(Tianjin)Tianjin UniversityTianjin300072China Shenzhen Geim Graphene Center Engineering Laboratory for Functionalized Carbon MaterialsTsinghua Shenzhen International Graduate SchoolTsinghua UniversityShenzhen518055China Haihe Laboratory of Sustainable Chemical Transformations Tianjin300192China Joint School of National University of Singapore and Tianjin University International Campus of Tianjin UniversityFuzhou350207China

Metal sulfide(MS)have good conductivity,strong adsorption ability,and excellent catalytic activity for the conversion of sulfur species,and thus,show great promise as the catalysts in LieS batteries.However,the relationship between their properties and electrochemical performance is still unclear.Thus,further in-depth discussions are required to improve their design in Li-S batteries.This review systematically summarizes the basic structural and electrochemical properties of MSs and highlights the advantages that guarantee them as high-performance catalysts in Li-S batteries.Then,various modification strategies for MSs to enhance the catalytic activity,efficiency,and stability are also reviewed.At last,future opportunities for MS catalysts in Li-S batteries are proposed.

关键词： Lithium-sulfur battery Metal sulfide Catalysis

Understanding Urban Vitality from the Economic and Human Activities Perspective:A Case Study of Chongqing,China

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Chinese Geographical Science 2024年第1期34卷 52-66页

作者： YANG Fiona Fan LIN geng LEI Yubing WANG Ying YI Zheng School of Geography and Planning Sun Yat-sen UniversityGuangzhou510006China Southern Marine Science and Engineering Guangdong Laboratory(Zhuhai) Zhuhai519100China Chongqing Planning and Design Institute Chongqing401147China

The literature on urban vitality tends to focus on the built environment.This paper argues that some important processes in shaping vitality may be overlooked without examining the intensity and diversity of economic and human activities.Using newly developed spatial big data and adopting the methods of multi-indicator measurement and spatial analysis methods,we analyzed the pattern of urban vitality in Chongqing,a provincial city in western China and,on this basis,evaluated the creation and maintenance of urban vitality from the economic and human activities perspective.Our findings indicate that the impacts of economic and human activities are positive and significant.Among the three intensity and diversity indicators,economic intensity and population density show an effect on urban vitality stronger than that of economic diversity.However,economic diversity has the strongest superposition or interactive effect,and is thus an important foundation dynamic.The positive effect of population density on urban vitality is largely a result of Chongqing’s jobs-housing balance.The case of Chongqing highlights the importance of topographic features,historical inheritance,large-scale migration,and cultural activities in shaping the distinctive vitality pattern of a city.This study contends that the creation and maintenance of urban vitality can not be fully explained without incorporating the impacts of economic and human activities.It contributes to a comprehensive measurement of urban vitality and enriches its connotations.

关键词： urban vitality economic diversity economic intensity population density Chongqing,China

Planar Graphs whose Second Largest Eigenvalue Smaller than ■

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Journal of Mathematical Research with Applications 2024年第1期44卷 1-6页

作者： Zihao geng Jiming GUO Department of Mathematics East China University of Science and Technology

A graph G is said to be planar if G can be drawn on the plane in such a way that its edges intersect only at their endpoints.In this paper,all the planar graphs without isolated vertices whose second largest eigenvalu... 详细信息

关键词： planar graph the second largest eigenvalue complete product

High efficiency removal of NO using waste calcium carbide slag by facile KOH modification

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Journal of Environmental Sciences 2024年第5期139卷 182-192页

作者： Fang Wang Hui Li Jiyun Gao Na geng Enzhu Jiang Futing Xia Mingwu Xiang Lijuan Jia Ping Ning School of Chemistry and Environment Yunnan Minzu UniversityKunming 650504China Faculty of Environmental Science and Engineering Kunming University of Science and TechnologyKunming 650500China

Waste calcium carbide slags(CS),which are widely applied to desulfurisation,are not typically used in denitration.Herein,to well achieve waste control by waste,a facile and highefficiency denitration strategy is developed using KOH to modify the calcium carbide slags(KCS).Various KCS samples were investigated using a series of physical and chemical characterisations.The performance test results showed that the KOH concentration and reaction temperature are the main factors affecting the denitration efficiency of KCS,and CS modified with 1.5 mol/L KOH(KCS-1.5)can achieve 100% denitration efficiency at 300℃.Such excellent removal efficiency is due to the catalytic oxidation of the oxygen-containing functional groups derived from the KCS.Further studies showed that KOH treatment significantly increased the concentration of oxygen vacancies,nitro compounds,and basic sites of CS.This study provides a novel strategy for the resource utilisation of waste CS in the future.

关键词： Waste Carbide slag KOH Effective denitration

Solid-state NMR study on sodium intercalation at low voltage window for Na_(3)V_(2)(PO_(4))_(3) as an anode

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Magnetic Resonance Letters 2024年第2期4卷 40-45页

作者： Yuxin Liao Fushan geng Ming Shen Bingwen Hu Shanghai Key Laboratory of Magnetic Resonance State Key Laboratory of Precision SpectroscopySchool of Physics and Electronic ScienceEast China Normal UniversityShanghai200241China

In-situ XRD,^(31)P NMR and ^(23)Na NMR were used to analyze the interaction behavior of Na_(3)V_(2)(PO_(4))_(3) at low voltage,and then a new intercalation model was proposed.During the transition from Na_(3)V_(2)(PO_(4))_(3) to Na_(4)V_(2)(PO_(4))_(3),Na ions insert into M1,M2 and M3 sites simultaneously.Afterwards,during the transition of Na_(4)V_(2)(PO_(4))_(3)to Na_(5)V_(2)(PO_(4))_(3),Na ions mainly insert into M3 site.

关键词： Na_(3)V_(2)(PO_(4))_(3) Anode Low voltage NMR Sodium ion battery

Description of martensitic transformation kinetics in Fe-C-X(X = Ni,Cr,Mn,Si) system by a modified model

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International Journal of Minerals,Metallurgy and Materials 2024年第5期31卷 1026-1036页

作者： Xiyuan geng Hongcan Chen Jingjing Wang Yu Zhang Qun Luo Qian Li State Key Laboratory of Advanced Special Steels&Shanghai Key Laboratory of Advanced Ferrometallurgy&School of Materials Science and Engineering Shanghai UniversityShanghai 200444China Ansteel Beijing Research Institute Co. LtdBeijing 102211China National Engineering Research Center for Magnesium Alloys Chongqing UniversityChongqing 400044China College of Materials Science and Engineering Chongqing UniversityChongqing 400044China National Key Laboratory of Advanced Casting Technologies Chongqing UniversityChongqing 400044China

Controlling the content of athermal martensite and retained austenite is important to improving the mechanical properties of high-strength steels,but a mechanism for the accurate description of martensitic transformation during the cooling process must be addressed.At present,frequently used semi-empirical kinetics models suffer from huge errors at the beginning of transformation,and most of them fail to exhibit the sigmoidal shape characteristic of transformation curves.To describe the martensitic transformation process accurately,based on the Magee model,we introduced the changes in the nucleation activation energy of martensite with temperature,which led to the varying nucleation rates of this model during martensitic transformation.According to the calculation results,the relative error of the modified model for the martensitic transformation kinetics curves of Fe-C-X(X = Ni,Cr,Mn,Si) alloys reached 9.5% compared with those measured via the thermal expansion method.The relative error was approximately reduced by two-thirds compared with that of the Magee model.The incorporation of nucleation activation energy into the kinetics model contributes to the improvement of its precision.

关键词： Fe-C-X system martensitic transformation kinetics curve semi-empirical model nucleation activation energy