资源类型

期刊论文 1135

会议视频 37

会议信息 2

年份

2024 1

2023 109

2022 96

2021 105

2020 70

2019 62

2018 62

2017 60

2016 50

2015 46

2014 47

2013 40

2012 33

2011 48

2010 53

2009 56

2008 47

2007 47

2006 31

2005 14

展开 ︾

关键词

钢结构 9

建筑科学 8

力学性能 6

城镇建设 4

三峡工程 3

优化设计 3

耐久性 3

飞机结构 3

DSM（设计结构矩阵） 2

Quantitative structure 2

imge analysis 2

stereology 2

不确定性 2

人工智能 2

动力特性 2

可持续发展 2

固体氧化物燃料电池 2

大跨桥梁 2

干旱 2

展开 ︾

检索范围：

排序： 展示方式：

Review of characterization and modeling of polymer electrolyte fuel cell catalyst layer: The blessing and curse of ionomer

Jun HUANG, Zhe LI, Jianbo ZHANG

《能源前沿（英文）》 2017年 第11卷 第3期   页码 334-364 doi: 10.1007/s11708-017-0490-6

摘要： Ionomer impregnation represents a milestone in the evolution of polymer electrolyte fuel cell (PEFC) catalyst layers. Ionomer acts as the binder, facilitates proton transport, and thereby drastically improves catalyst utilization and effectiveness. However, advanced morphological and functional characterizations have revealed that up to 60% of Pt nanoparticles can be trapped in the micropores of carbon support particles. Ionomer clusters and oxygen molecules can hardly enter into micropores, leading to low Pt utilization and effectiveness. Moreover, the ionomer thin-films covering Pt nanoparticles can cause significant mass transport loss especially at high current densities. Ionomer-free ultra-thin catalyst layers (UTCLs) emerge as a promising alternative to reduce Pt loading by improving catalyst utilization and effectiveness, while theoretical issues such as the proton conduction mechanism remain puzzling and practical issues such as the rather narrow operation window remain unsettled. At present, the development of PEFC catalyst layer has come to a crossroads: staying ionomer-impregnated or going ionomer-free. It is always beneficial to look back into the past when coming to a crossroads. This paper addresses the characterization and modeling of both the conventional ionomer-impregnated catalyst layer and the emerging ionomer-free UTCLs, featuring advances in characterizing microscale distributions of Pt particles, ionomer, support particles and unraveling their interactions; advances in fundamental understandings of proton conduction and flooding behaviors in ionomer-free UTCLs; advances in modeling of conventional catalyst layers and especially UTCLs; and discussions on high-impact research topics in characterizing and modeling of catalyst layers.

关键词： polymer electrolyte fuel cell     ultra-thin catalyst layer     electrostatic interactions     characterization and modeling     structure-property-performance relation     water management    

HTML PDF 收藏

Property-performance relationship of core-shell structured black TiO photocatalyst for environmental

《环境科学与工程前沿（英文）》 2023年 第17卷 第9期 doi: 10.1007/s11783-023-1711-3

摘要：

● Properties and performance relationship of CSBT photocatalyst were investigated.

关键词： Black TiO2     Core-shell structure     Property-performance relationship     Agro-industrial effluent     Environmental remediation    

HTML PDF 收藏

A computational toolbox for molecular property prediction based on quantum mechanics and quantitativestructure-property relationship

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 152-167 doi: 10.1007/s11705-021-2060-z

摘要： Chemical industry is always seeking opportunities to efficiently and economically convert raw materials to commodity chemicals and higher value-added chemical-based products. The life cycles of chemical products involve the procedures of conceptual product designs, experimental investigations, sustainable manufactures through appropriate chemical processes and waste disposals. During these periods, one of the most important keys is the molecular property prediction models associating molecular structures with product properties. In this paper, a framework combining quantum mechanics and quantitative structure-property relationship is established for fast molecular property predictions, such as activity coefficient, and so forth. The workflow of framework consists of three steps. In the first step, a database is created for collections of basic molecular information; in the second step, quantum mechanics-based calculations are performed to predict quantum mechanics-based/derived molecular properties (pseudo experimental data), which are stored in a database and further provided for the developments of quantitative structure-property relationship methods for fast predictions of properties in the third step. The whole framework has been carried out within a molecular property prediction toolbox. Two case studies highlighting different aspects of the toolbox involving the predictions of heats of reaction and solid-liquid phase equilibriums are presented.

关键词： molecular property     quantum mechanics     quantitative structure-property relationship     heat of reaction     solid-liquid phase equilibrium    

HTML PDF 收藏

Self-sacrificial templating synthesis of flower-like nickel phyllosilicates and its application as high-performance

《化学科学与工程前沿（英文）》 2022年 第16卷 第4期   页码 484-497 doi: 10.1007/s11705-021-2074-6

摘要： The nanocomposites of flower-like nickel phyllosilicate particles incorporated into epoxy resin were fabricated via an in-situ mixing process. The flower-like nickel phyllosilicate particles were firstly synthesized using a mild self-sacrificial templating method, and the morphology and lamellar structure were examined carefully. Several properties of mechanical, thermal and tribological responses of epoxy nanocomposites were performed. It was demonstrated that adequate flower-like nickel phyllosilicate particles dispersed well in the matrix, and the nanocomposites displayed enhanced tensile strength and elastic modulus but decreased elongation at break as expected. In addition, friction coefficient and wear rate were increased first and then decreased along with the particle content, and showed the lowest values at a mass fraction of 5%. Nevertheless, the incorporated flower-like nickel phyllosilicate particles resulted in the continuously increasing thermal stability of epoxy resin (EP) nanocomposites. This study revealed the giant potential of flower-like particles in preparing high-quality EP nanocomposites.

关键词： nickel phyllosilicate     flow-like structure     mechanical property     thermal stability     tribological performance    

HTML PDF 收藏

Estimation of photolysis half-lives of dyes in a continuous-flow system with the aid of quantitative structure-property

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

《环境科学与工程前沿（英文）》 2014年 第8卷 第5期   页码 683-692 doi: 10.1007/s11783-014-0680-y

摘要： In this paper the photolysis half-lives of the model dyes in water solutions and under ultraviolet (UV) radiation were determined by using a continuous-flow spectrophotometric method. A quantitative structure-property relationship (QSPR) study was carried out using 21 descriptors based on different chemometric tools including stepwise multiple linear regression (MLR) and partial least squares (PLS) for the prediction of the photolysis half-life ( ) of dyes. For the selection of test set compounds, a K-means clustering technique was used to classify the entire data set, so that all clusters were properly represented in both training and test sets. The QSPR results obtained with these models show that in MLR-derived model, photolysis half-lives of dyes depended strongly on energy of the highest occupied molecular orbital ( ), largest electron density of an atom in the molecule ( ) and lipophilicity (log ). While in the model derived from PLS, besides aforementioned and descriptors, the molecular surface area ( ), molecular weight ( ), electronegativity ( ), energy of the second highest occupied molecular orbital ( ) and dipole moment ( ) had dominant effects on logt values of dyes. These were applicable for all classes of studied dyes (including monoazo, disazo, oxazine, sulfonephthaleins and derivatives of fluorescein). The results were also assessed for their consistency with findings from other similar studies.

关键词： dye     photolysis half-life     quantitative structure-property relationship     continuous-flow     stepwise multiple linear regression     partial least squares    

HTML PDF 收藏

Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

《环境科学与工程前沿（英文）》 2011年 第5卷 第4期   页码 505-511 doi: 10.1007/s11783-011-0318-2

摘要： Quantitative structure-property relationship (QSPR) models were developed for prediction of photolysis half-life ( ) of polychlorinated biphenyls (PCBs) in water under ultraviolet (UV) radiation. Quantum chemical descriptors computed by the PM3 Hamiltonian software were used as independent variables. The cross-validated value for the optimal QSPR model is 0.966, indicating good prediction capability for lg values of PCBs in water. The QSPR results show that the largest negative atomic charge on a carbon atom ( ) and the standard heat of formation (Δ ) have a dominant effect on values of PCBs. Higher values or lower Δ values of the PCBs leads to higher lg values. In addition, the lg values of PCBs increase with the increase in the energy of the highest occupied molecular orbital values. Increasing the largest positive atomic charge on a chlorine atom and the most positive net atomic charge on a hydrogen atom in PCBs leads to the decrease of lg values.

关键词： photolysis     polychlorinated biphenyls (PCBs)     quantitative structure-property relationships (QSPRs)     quantum chemical descriptors    

HTML PDF 收藏

Catalytic ozonation performance and surface property of supported Fe

Zhendong YANG, Aihua LV, Yulun NIE, Chun HU

《环境科学与工程前沿（英文）》 2013年 第7卷 第3期   页码 451-456 doi: 10.1007/s11783-013-0509-0

摘要： Fe O was supported on mesoporous Al O or SiO (50 wt.%) using an incipient wetness impregnation method, and Fe O /Al O exhibited higher catalytic efficiency for the degradation of 2,4-dichlorophenoxyacetic acid and -chlorobenzoic acid aqueous solution with ozone. The effect and morphology of supported Fe O on catalytic ozonation performance were investigated based on the characterization results of X-ray diffraction, X-ray photoelectron spectroscopy, BET analysis and Fourier transform infrared spectroscopy. The results indicated that the physical and chemical properties of the catalyst supports especially their Lewis acid sites had a significant influence on the catalytic activity. In comparison with SiO , more Lewis acid sites existed on the surface of Al O , resulting in higher catalytic ozonation activity. During the reaction process, no significant Fe ions release was observed. Moreover, Fe O /Al O exhibited stable structure and activity after successive cyclic experiments. The results indicated that the catalyst is a promising ozonation catalyst with magnetic separation in drinking water treatment.

关键词： heterogeneous catalytic ozonation     iron oxides     supports     surface Lewis acid sites    

HTML PDF 收藏

Performance of steel bridge deck pavement structure with ultra high performance concrete based on resin

《结构与土木工程前沿（英文）》 2021年 第15卷 第4期   页码 895-904 doi: 10.1007/s11709-021-0759-z

摘要： This research investigated a pavement system on steel bridge decks that use epoxy resin (EP) bonded ultra-high performance concrete (UHPC). Through FEM analysis and static and dynamic bending fatigue tests of the composite structure, the influences of the interface of the pavement layer, reinforcement, and different paving materials on the structural performance were compared and analyzed. The results show that the resin bonded UHPC pavement structure can reduce the weld strain in the steel plate by about 32% and the relative deflection between ribs by about 52% under standard axial load conditions compared to traditional pavements. The EP bonding layer can nearly double the drawing strength of the pavement interface from 1.3 MPa, and improve the bending resistance of the UHPC structure on steel bridge decks by about 50%; the bending resistance of reinforced UHPC structures is twice that of unreinforced UHPC structure, and the dynamic deflection of the UHPC pavement structure increases exponentially with increasing fatigue load. The fatigue life is about 1.2 × 107 cycles under a fixed force of 9 kN and a dynamic deflection of 0.35 mm, which meets the requirements for fatigue performance of pavements on steel bridge decks under traffic conditions of large flow and heavy load.

关键词： steel bridge deck pavement     ultra-high-performance concrete     epoxy resin     composite structure     bending fatigue performance    

HTML PDF 收藏

novel strategy for the construction of silk fibroin–SiO composite aerogel with enhanced mechanical propertyand thermal insulation performance

《化学科学与工程前沿（英文）》 2023年 第17卷 第3期   页码 288-297 doi: 10.1007/s11705-022-2222-7

摘要： The practical application of silica aerogels is an enormous challenge due to the difficulties in improving both mechanical property and thermal insulation performance. In this work, silk fibroin was used as scaffold to improve the mechanical property and thermal insulation performance of silica aerogels. The ungelled SiO2 precursor solution was impregnated into silk fibroin to prepare silk fibroin–SiO2 composite aerogels via sol−gel method followed by freeze-drying. By virtue of the interfacial hydrogen-bonding interactions and chemical reactions between silk fibroin and silica nanoparticles, SiO2 was well-dispersed in the silk fibroin aerogel and composite aerogels exhibited enhanced mechanical property. By increasing the loading of silk fibroin from 15 wt % to 21 wt %, the maximum compressive stress was enhanced from 0.266 to 0.508 MPa when the strain reached 50%. The thermal insulation performance of the composite aerogels was improved compared with pure silica aerogel, as evidenced that the thermal conductivity was decreased from 0.0668 to 0.0341 W∙m‒1∙K‒1. Moreover, the composite aerogels exhibited better hydrophobicity and fire retardancy compared to pure silica aerogel. Our work provides a novel approach to preparing silk fibroin–SiO2 composite aerogels with enhanced mechanical property and thermal insulation performance, which has potential application as thermal insulation material.

关键词： silica aerogel     silk fibroin     impregnation     thermal insulation     mechanical property    

HTML PDF 收藏

关于浮选药剂的梦想 ——浮选药剂结构-性能关系和分子设计

王淀佐,姚国成

《中国工程科学》 2011年 第13卷 第3期   页码 4-11

摘要：

泡沫浮选技术从20世纪初开始规模工业应用，是矿产资源高效利用的重要手段。浮选药剂是这一技术的科学基础和关键。文章介绍并讨论了浮选药剂的结构-性能定量关系及药剂分子设计的研究历程和新进展。

关键词： 选矿     浮选药剂     结构性能     分子设计    

HTML PDF 收藏

Influence of pore structure on biologically activated carbon performance and biofilm microbial characteristics

《环境科学与工程前沿（英文）》 2021年 第15卷 第6期 doi: 10.1007/s11783-021-1419-1

摘要：

• Pore structure affects biologically activated carbon performance.

关键词： Granular activated carbon     Biologically activated carbon filter     Bacterial community structure     Pore structure    

HTML PDF 收藏

气体分布板开孔结构对流化床干燥性能的影响

刘巍,汤文成

《中国工程科学》 2006年 第8卷 第2期   页码 47-50

摘要：

针对惰性粒子流化床干燥器，以洗衣粉悬浮液为对象，先后进行了气体分布板开直孔和开斜孔的流化干燥实验。通过测定干燥器的流体力学特性曲线，以及在相同进料量、进风温度、进风速度或惰性粒子直径条件下的体积传热系数曲线和热效率曲线，考察和分析了气体分布板两种不同的开孔结构对干燥器流体力学和传热性能的影响。结果表明，气体分布板开斜孔的床内气流阻力要高于开直孔的气流阻力，但其体积传热系数和热效率相对较高，即斜孔较直孔更加有利于床内传热。在此基础上，对惰性粒子流化床干燥器的生产调节措施进行了初步探讨。

关键词： 气体分布板     开孔结构     惰性粒子     流化床     干燥性能    

HTML PDF 收藏

Modeling process-structure-property relationships for additive manufacturing

Wentao YAN, Stephen LIN, Orion L. KAFKA, Cheng YU, Zeliang LIU, Yanping LIAN, Sarah WOLFF, Jian CAO, Gregory J. WAGNER, Wing Kam LIU

《机械工程前沿（英文）》 2018年 第13卷 第4期   页码 482-492 doi: 10.1007/s11465-018-0505-y

摘要：

This paper presents our latest work on comprehensive modeling of process-structure-property relationships for additive manufacturing (AM) materials, including using data-mining techniques to close the cycle of design-predict-optimize. To illustrate the process-structure relationship, the multi-scale multi-physics process modeling starts from the micro-scale to establish a mechanistic heat source model, to the meso-scale models of individual powder particle evolution, and finally to the macro-scale model to simulate the fabrication process of a complex product. To link structure and properties, a high-efficiency mechanistic model, self-consistent clustering analyses, is developed to capture a variety of material response. The model incorporates factors such as voids, phase composition, inclusions, and grain structures, which are the differentiating features of AM metals. Furthermore, we propose data-mining as an effective solution for novel rapid design and optimization, which is motivated by the numerous influencing factors in the AM process. We believe this paper will provide a roadmap to advance AM fundamental understanding and guide the monitoring and advanced diagnostics of AM processing.

关键词： additive manufacturing     thermal fluid flow     data mining     material modeling    

HTML PDF 收藏

Latest advances in ionic liquids promoted synthesis and application of advanced biomass materials

《化学科学与工程前沿（英文）》 2023年 第17卷 第7期   页码 798-816 doi: 10.1007/s11705-023-2316-x

摘要： The utilization of sustainable resources provides a path to relieving the problem of dependence on fossil resources. In this context, biomass materials have become a feasible substitute for petroleum-based materials. The development of biomass materials is booming and advanced biomass materials with various functional properties are used in many fields including medicine, electrochemistry, and environmental science. In recent years, ionic liquids have been widely used in biomass pretreatments and processing owing to their “green” characteristics and adjustable physicochemical properties. Thus, the effects of ionic liquids in biomass materials generation require further study. This review summarizes the multiple roles of ionic liquids in promoting the synthesis and application of advanced biomass materials as solvents, structural components, and modifiers. Finally, a prospective approach is proposed for producing additional higher-quality possibilities between ionic liquids and advanced biomass materials.

关键词： biomass materials     functional materials     ionic liquids     synthesis     structure-property relationship    

HTML PDF 收藏

Seismic performance of prestressed concrete stand structure supporting retractable steel roof

Yiyi CHEN, Dazhao ZHANG, Weichen XUE, Wensheng LU

《结构与土木工程前沿（英文）》 2009年 第3卷 第2期   页码 117-124 doi: 10.1007/s11709-009-0024-3

摘要： The seismic behavior of a structural system composed of pre-stressed concrete stand supporting a retractable steel roof was studied, which is typically based on the prototype of engineering project of Shanghai Qizhong Tennis Center. By elasto-plastic finite element analysis and shaking table test, the following were investigated: the effects of roof configurations in opening and closing, the effect of pre-stress on the structural seismic response, and the failure mechanism of the spatial stand frame systems featured with circularly arranged columns and inverse-cone type stands. It was found that the roof status has great effect on the natural period, vibration modes, and seismic response of the whole structure, the stand response to horizontal seismic excitation is stronger in roof opening configuration than in closing state, and the response mode is dominantly translational rather than rotational, though the stand is characterized by its fundamentally torsional vibration mode. The study indicated that the pre-stressed inverse-cone stands can keep the system from global side-sway collapse under gravity loads, even in the case that most columns loose moment capacity.

关键词： retractable steel roof     prestressed concrete     seismic performance     failure mode     inelastic response     shaking table test    

HTML PDF 收藏

标题 作者 时间 类型 操作

Review of characterization and modeling of polymer electrolyte fuel cell catalyst layer: The blessing and curse of ionomer

Jun HUANG, Zhe LI, Jianbo ZHANG

期刊论文

Property-performance relationship of core-shell structured black TiO photocatalyst for environmental

期刊论文

A computational toolbox for molecular property prediction based on quantum mechanics and quantitativestructure-property relationship

期刊论文

Self-sacrificial templating synthesis of flower-like nickel phyllosilicates and its application as high-performance

期刊论文

Estimation of photolysis half-lives of dyes in a continuous-flow system with the aid of quantitative structure-property

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

期刊论文

Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

期刊论文

Catalytic ozonation performance and surface property of supported Fe

Zhendong YANG, Aihua LV, Yulun NIE, Chun HU

期刊论文

Performance of steel bridge deck pavement structure with ultra high performance concrete based on resin

期刊论文

novel strategy for the construction of silk fibroin–SiO composite aerogel with enhanced mechanical propertyand thermal insulation performance

期刊论文

关于浮选药剂的梦想 ——浮选药剂结构-性能关系和分子设计

王淀佐,姚国成

期刊论文

Influence of pore structure on biologically activated carbon performance and biofilm microbial characteristics

期刊论文

气体分布板开孔结构对流化床干燥性能的影响

刘巍,汤文成

期刊论文

Modeling process-structure-property relationships for additive manufacturing

Wentao YAN, Stephen LIN, Orion L. KAFKA, Cheng YU, Zeliang LIU, Yanping LIAN, Sarah WOLFF, Jian CAO, Gregory J. WAGNER, Wing Kam LIU

期刊论文

Latest advances in ionic liquids promoted synthesis and application of advanced biomass materials

期刊论文

Seismic performance of prestressed concrete stand structure supporting retractable steel roof

Yiyi CHEN, Dazhao ZHANG, Weichen XUE, Wensheng LU

期刊论文