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Building Simulation 2024年第2期17卷 207-221页

作者： Xing Hu Huibo Zhang Hui Yu School of Design Shanghai Jiao Tong UniversityShanghai200240China

Wind-driven rain(WDR)has a significant influence on the hygrothermal performance,durability,and energy consumption of building *** calculation of WDR loads using semi-empirical models has been incorporated into the boundary conditions of coupled heat and moisture transfer ***,prior research often relied on fixed WDR absorption ratio,which fail to accurately capture the water absorption characteristics of porous building materials under rainfall ***,this study aims to investigate the coupled heat and moisture transfer of exterior walls under dynamic WDR boundary conditions,utilizing an empirically obtained WDR absorption ratio model based on field *** developed coupled heat and moisture transfer model is validated against the HAMSTAD *** findings reveal that the total WDR flux calculated with the dynamic WDR boundary is lower than that obtained with the fixed WDR boundary,with greater disparities observed in orientations experiencing higher WDR *** variations in moisture flow significantly impact the surface temperature and relative humidity of the walls,influencing the calculation of cooling and heating loads by different *** to the transient heat transfer model,the coupled heat and moisture transfer model incorporating dynamic WDR boundary exhibits maximum increases of 17.6%and 16.2%in cooling and heating loads,*** dynamic WDR boundary conditions provide more precise numerical values for surface moisture flux,offering valuable insights for the thermal design of building enclosures and load calculations for HVAC systems.

关键词： wind-driven rain building component hygrothermal model transient simulation cooling and heating loads

Fundamental Understanding of Hydrogen Evolution Reaction on Zinc Anode Surface:A First‑Principles Study

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Nano-Micro Letters 2024年第6期16卷 180-191页

作者： Xiaoyu Liu Yiming Guo Fanghua Ning Yuyu Liu Siqi Shi Qian Li Jiujun Zhang Shigang Lu Jin Yi Institute for Sustainable Energy&Department of Chemistry Shanghai UniversityShanghai 200444People’s Republic of China School of Materials science and Engineering Shanghai UniversityShanghai 200444People’s Republic of China College of Materials science and Engineering National Engineering Research Center for Magnesium AlloysChongqing UniversityChongqing 400044People’s Republic of China

Hydrogen evolution reaction(HER)has become a key factor affecting the cycling stability of aqueous Zn-ion batteries,while the corresponding fundamental issues involving HER are still ***,the reaction mechanisms of HER on various crystalline surfaces have been investigated by first-principle calculations based on density functional *** is found that the Volmer step is the ratelimiting step of HER on the Zn(002)and(100)surfaces,while,the reaction rates of HER on the Zn(101),(102)and(103)surfaces are determined by the Tafel ***,the correlation between HER activity and the generalized coordination number(CN)of Zn at the surfaces has been *** relatively weaker HER activity on Zn(002)surface can be attributed to the higher CN of surface Zn *** atomically uneven Zn(002)surface shows significantly higher HER activity than the flat Zn(002)surface as the CN of the surface Zn atom is *** CN of surface Zn atom is proposed as a key descriptor of HER *** the CN of surface Zn atom would be a vital strategy to inhibit HER on the Zn anode surface based on the presented theoretical ***,this work provides a theoretical basis for the in-depth understanding of HER on the Zn surface.

关键词： Aqueous Zn-ion battery Zn anode Hydrogen evolution reaction Coordination number First-principles calculation

Rational design of vitamin C/defective carbon van der Waals heterostructure for enhanced activity,durability and storage stability toward oxygen reduction reaction

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Journal of Energy Chemistry 2024年第1期88卷 103-111,I0003页

作者： Ruiqi Cheng Kaiqi Li Huanxin Li Tianshuo Zhao Yibo Wang Qingyue Xue Jiao Zhang Chaopeng Fu shanghai Key Laboratory of Advanced High-temperature Materials and Precision Forming School of Materials Science and EngineeringShanghai Jiao Tong UniversityShanghai 200240China Christopher Ingold Laboratory Department of ChemistryUniversity College LondonLondon WC1H 0AJUK Department of Chemistry Physical&Theoretical Chemistry LaboratoryUniversity of OxfordSouth Parks RoadOxford OX13QZUK

Metal-free defective carbon materials with abundant active sites have been widely studied as low-cost and efficient oxygen reduction reaction(ORR)electrocatalysts in metal-air ***,the active sites in defective carbon are easily subjected to serious oxidation or hydroxylation during ORR or storage,leading to rapid degradation of ***,we design a van der Waals heterostructure comprised of vitamin C(VC)and defective carbon(DC)to not only boost the activity but also enhance the durability and storage stability of the DC-VC *** formation of VC van der Waals between DC and VC is demonstrated to be an effective strategy to protect the defect active sites from oxidation and hydroxylation degradation,thus significantly enhancing the electrochemical durability and storage anti-aging ***,the DC-VC van der Waals can reduce the reaction energy barrier to facilitate the *** findings are also confirmed by operando Fourier transform infrared spectroscopy and density functional theory *** is necessary to mention that the preparation of this DC-VC electrocatalyst can be scaled up,and the ORR performance of the largely produced electrocatalyst is demonstrated to be very ***,the DC-VC-based aluminum-air batteries display very competitive power density with good performance maintenance.

关键词： Van der Waals heterostructure Oxygen reduction reaction Stability Scalable production Aluminum-air battery

Amplified internal electric field of Cs_(2)CuBr_(4)@WO_(3-x)S-scheme heterojunction for efficient CO_(2)photoreduction

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Journal of Energy Chemistry 2024年第5期92卷 521-533页

作者： Zhijie Zhang Xuesheng Wang Junyi Qian Jiayue Xu School of Materials science and Engineering Shanghai Institute of TechnologyShanghai 201418China

Heterojunction construction,especially S-scheme heterojunction,represents an efficient universal strategy to achieve high-performance photocatalytic *** further performance stimulation of these well-designed heterojunctions,modulating the interfacial internal electric field(IEF)to steer dynamic charge transfer represents a promising ***,we realized the precise regulation of Fermi level(E_(F))of the oxidation semiconductor(mesoporous WO_(3-x))by tailoring the concentration of oxygen vacancies(V_(O)),maximizing the IEF intensity in Cs_(2)CuBr_(4)@WO_(3-x)(CCB@WO_(3-x))S-scheme *** augmented IEF affords a robust driving force for directional electron delivery,leading to boosted charge ***,the developed CCB@WO_(3-x)S-scheme heterojunction demonstrated outstanding photocatalytic CO_(2)reduction performance,with the electron consumption rate(Relectron)up to 390.34μmol g^(-1)h^(-1),which is 3.28 folds higher than that of pure *** in-depth analysis of the S-scheme electron transfer mode was presented via theoretical investigations,electron spin resonance(ESR),photo-irradiated Kelvin probe force microscopy(KPFM),and in-situ X-ray photoelectron spectroscopy(XPS).Finally,the CO_(2)photoconversion route was explored in detail using in-situ diffuse reflectance infrared Fourier transform spectroscopy(DRIFTS)and DFT theoretical calculations.

关键词： Cs_(2)CuBr_(4) WO_(3-x) Oxygen vacancy S-scheme heterojunction Internal electricfield

Al-doped ZnO/WO_(3) heterostructure films prepared by magnetron sputtering for isopropanol sensors

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Rare Metals 2024年第1期43卷 247-256页

作者： Wei-Xiang Gao Xue-Ting Chang Xiao-Jie Zhu Jun-Feng Li Ying-Chang Jiang Dong-Sheng Wang Chuan-Xiao Yang Shi-Bin Sun College of Logistics Engineering Shanghai Maritime UniversityShanghai 201306China College of Ocean science and Engineering Shanghai Maritime UniversityShanghai 201306China Institute of Logistics science and Engineering Shanghai Maritime UniversityShanghai 201306China

Metal oxide semiconductors(MOSs) are ideal sensing materials for detecting volatile organic compounds due to their low cost, diversity, high stability, and ease of production. However, it remains a grand challenge to develop the MOSs-based gas sensors for sensing isopropanol with desired performance via a simple, effective,and controllable method. Herein, we reported the preparation of the Al-doped Zn O(AZO)/WO_(3) heterostructure films by directly depositing the AZO coating onto the WO_(3) coating using a strategy of magnetron sputtering. The AZO/WO_(3) heterostructure films were constructed by numbers of irregular nanoparticles that were interconnected with each other. The AZO/WO_(3) heterostructure films-based gas sensors exhibited excellent isopropanolsensing performance with high response, promising selectivity, low detection limit, fast response rate, wide detection range, and ideal reproducibility. The promising isopropanol-sensing performance of the AZO/WO_(3) heterostructure films arises mainly from their high uniformity, unique microstructures with high surface roughness,and the construction of the heterostructure between the AZO and WO_(3) coatings. This work provides a versatile approach to prepare the MOSs-based heterostructure films for assembling the gas sensors.

关键词： Metal oxide semiconductors Gas sensors Aldoped ZnO/WO_(3) Heterostructure films Isopropanol Magnetron sputtering

An extended numerical model of the first exothermic peak for three dimensional printed cement-based materials

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Frontiers of Structural and Civil Engineering 2024年第1期18卷 80-88页

作者： Wei JIANG Wenqian LI Xi CHEN School of Materials science and Engineering Tongji UniversityShanghai 200092China School of Civil Engineering Tongji UniversityShanghai 200092China

The first exothermic peak of cement-based material occurs a few minutes after mixing,and the properties of three dimensional(3D)printed concrete,such as setting time,are very sensitive to *** this background,based on the classical Park cement exothermic model of hydration,we propose and construct a numerical model of the first exothermic peak,taking into account the proportions of C_(3)S,C_(3)A and quicklime in *** calculated parameters are calibrated by means of relevant published exothermic test *** is found that this developed model offers a good simulation of the first exothermic peak of hydration for C_(3)S and C_(3)A proportions from 0 to 100% of cement clinker and reflects the effect of quicklime content at 8%-10%.The unique value of this research is provision of an important computational tool for applications that are sensitive to the first exothermic peak of hydration,such as 3D printing.

关键词： 3D printed cement-based materials cement hydration the first exothermic peak liquid quick-setting agent numerical model

Poly(3-hexylthio) thiophene Field-effect Transistor Device Performance: Impact of the Content of Hexylthio Side Chain on Backbone

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Chinese Journal of Polymer science 2024年第1期42卷 14-23,I0005页

作者： Hao-Yu Liu Lian-He Han Ling-Wei Kong Li-Ping Zhu Xiao-Lan Qiao Mei-Fang Zhu State Key Laboratory for Modification of Chemical Fibers and Polymer Materials College of Materials Science and EngineeringDonghua UniversityShanghai 201620China School of Electronic Information and Electrical Engineering Shanghai Jiao Tong UniversityShanghai 200240China

Regioregular poly(3-hexylthio)thiopene(P3HTT) has emerged tremendous potential in organic electronic applications due to the strong noncovalent interactions from the sulfur atom linked to thiophene. However, P3HTT generally exhibits low charge mobility mostly due to poor solution processability attributed to dense arrangement of hexylthio side chain in polymer, which led to strong noncovalent interactions among sulfur atoms. To balance the nonvalent interaction and aggregation for P3HTT, herein, we systematically study the effect of hexylthio side chain content in polymer backbone on the structure and properties. A series of regioregular P3HTT-based homopolymers(P3HTT, P3HTT-50,P3HTT-33 and P3HTT-25) were prepared via Kumada catalyst transfer polycondensation method from a set of mono-, bi-, ter-and quarterthiophenes containing different contents of hexylthio side chain. The DFT calculation shows the planarity of polymers backbone could be improved through reducing the density of hexylthio side chain in polymer mainchain. And significant changes in their crystallinity, aggregation and optical properties were observed with the content of hexylthio side chain reducing. The P3HTT-33 displayed the highest field-effect transistor hole mobility of 2.83×10^(-2) cm^(2)·V^(-1)·s^(-1) resulting from a balance between the crystallinity and planarity. This study demonstrates modulating the content of hexylthio side chain in P3HTT is an effective strategy to optimize the opto-electronic properties of polymer obtaining excellent semiconductor device performance.

关键词： Conjugated polymer Polythiophene Noncovalent interaction Molecular aggregation Organic field-effect transistor

Rheological Behaviors of Polymers with Nanoparticles Tethered at Each End

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Chinese Journal of Polymer science 2024年第3期42卷 400-406,I0009页

作者： Song-Qi Zhang Wen-Qing Wang Jia-Ping Lin Li-Quan Wang shanghai Key Laboratory of Advanced Polymeric Materials Key Laboratory for Ultrafine Materials of Ministry of EducationSchool of Materials Science and EngineeringEast China University of Science and TechnologyShanghai 200237China

The polymer with nanoparticles tethered at each end is a unique model for unraveling the effect of chain ends on the polymer dynamics. We investigated the rheological behavior of this kind of polymer by using nonequilibrium molecular dynamics simulation. The effect of polymer lengths and nanoparticle radii on the complex moduli and viscosity was examined. The dependence of complex moduli on the frequency becomes less pronounced as the polymer is short or the nanoparticle is large. The shear thinning behavior was revealed for these systems, and the scaling exponent of complex viscosity with respect to the frequency was found to change from-1/2 to-3/4 as the polymer shortens or the nanoparticle enlarges. The rheological behavior was further explained by analyzing the mean square distance of nanoparticles. The simulation results were compared with the existing experimental finding, showing an agreement. The work provides information for understanding the chain end effect on polymer rheology.

关键词： Polymer rheology Modulus Viscosity Molecular dynamics

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 *** 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 *** 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 *** 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 *** relative error was approximately reduced by two-thirds compared with that of the Magee *** 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

1.42-fold enhancement of formate selectivity by linker conversion on the Zn-based metal organic framework catalyst

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Journal of Energy Chemistry 2024年第3期90卷 183-190,I0006页

作者： Yayu Guan Yuyu Liu Fanghua Ning Jin Yi Jiujun Zhang Institute for Sustainable Energy College of SciencesShanghai UniversityShanghai 200444China

Electro-reduction of carbon dioxide(ERCO_(2)) is considered an effective method to alleviate the greenhouse effect and produce value-added *** the dominant selectivity of Zn-based catalysts for formate remains a *** this article,the ZnIn-E_(12) catalyst is successfully prepared by solvent assisted ligand exchange(SALE) method to convert organic ligands,achieving a Faradaic efficiency of 72.28% for formate at-1.26 V ***(V_(RHE)),which is 1.42 times higher than the original *** shows that the successful conversion of organic ligands can transform the catalyst from the original large size polyhedron to cross-linked network of particles with a diameter of about 30 *** increased specific surface area can expose more active sites and facilitate the electrocatalytic conversion of CO_(2) to *** work is expected to provide inspiration for the regulation of formate selectivity and catalyst size in Zn-based catalysts.

关键词： Electrocatalyst Carbon dioxide Formate Linker conversion