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Effects of preparation methods on the activity of CuO/CeO

Huanhuan Shang, Xiaoman Zhang, Jing Xu, Yifan Han

《化学科学与工程前沿（英文）》 2017年 第11卷 第4期   页码 603-612 doi: 10.1007/s11705-017-1661-z

摘要： CO oxidation has been investigated on three CuO/CeO catalysts prepared by impregnation, co-precipitation and mechanical mixing. The origin of active sites was explored by the multiple techniques. The catalyst prepared by impregnation has more highly dispersed CuO and stronger interactions between CuO and CeO to promote the reduction of CuO to Cu species at the Cu-Ce interface, leading to its highest catalytic activity. For the catalyst prepared by co-precipitation, solid solution structures observed in Raman spectra suppress the formation of the Cu-Ce interface, where the adsorbed CO will react with active lattice oxygen to form CO , and thus it displays a lower catalytic performance. No Cu-Ce interface exists in the catalyst prepared by the mechanical mixing method due to the separate phases of CuO and CeO , resulting in its lowest activity among the three catalysts.

关键词： CuO/CeO2     CO oxidation     interfaces     structure-performance relationship     active sites    

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Fabrication and catalytic performance of meso-ZSM-5 zeolite encapsulated ferric oxide nanoparticles for

Zhenheng Diao, Lushi Cheng, Wen Guo, Xu Hou, Pengfei Zheng, Qiuyueming Zhou

《化学科学与工程前沿（英文）》 2021年 第15卷 第3期   页码 643-653 doi: 10.1007/s11705-020-1972-3

摘要： An encapsulation-structured Fe O @meso-ZSM-5 (Fe@MZ5) was fabricated by confining Fe O nanoparticles (ca. 4 nm) within the ordered mesopores of hierarchical ZSM-5 zeolite (meso-ZSM-5), with ferric oleate and amphiphilic organosilane as the iron source and meso-porogen, respectively. For comparison, catalysts with Fe O (ca. 12 nm) encapsulated in intra-crystal holes of meso-ZSM-5 and with MCM-41 or ZSM-5 phase as the shell were also prepared via sequential desilication and recrystallization at different pH values and temperatures. Catalytic phenol hydroxylation performance of the as-prepared catalysts using H O as oxidant was compared. Among the encapsulation-structured catalysts, Fe@MZ5 showed the highest phenol conversion and hydroquinone selectivity, which were enhanced by two times compared to the Fe-oxide impregnated ZSM-5 (Fe/Z5). Moreover, the Fe-leaching amount of Fe@MZ5 was only 3% of that for Fe/Z5. The influence of reaction parameters, reusability, and ·OH scavenging ability of the catalysts were also investigated. Based on the above results, the structure-performance relationship of these new catalysts was preliminarily described.

关键词： phenol hydroxylation     encapsulation structure     structure-performance relationship     meso-ZSM-5     ferric oxide    

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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    

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Mapping the structure-activity relationship of

Worawan PANPIPAT, Hasene KESKIN, Zheng GUO

《化学科学与工程前沿（英文）》 2015年 第9卷 第1期   页码 105-113 doi: 10.1007/s11705-015-1502-x

摘要： The phase behavior of twelve synthesized -sitosteryl fatty acid esters with acyl moieties with different chain lengths (C2:0-C18:0) and different degrees of unsaturation (C18:1-C18:3) were investigated in pure and mixed Langmuir monolayers with phospholipids. The surface-pressure isotherms showed that short chain -sitosteryl fatty acid esters gave smaller mean molecular areas and had decreased monolayer stability and the long chain steryl esters did not produce collapsed plateaus. All the steryl esters displayed strong condensing effects, but there was a pronounced structural dependency: medium chain esters (C8 and C10) were less efficient than short and long chain esters. Atomic force microscopy imaging demonstrated that monolayers mixed with dipalmitoyl phosphatidylcholine (DPPC) displayed both DPPC-rich and steryl lipid-rich domains. However, the height and area differences between the two phases and the roughness and morphologic patterns were very dependent on the steryl lipid concentrations as well as the length, the degree of unsaturation and the molecular conformations of the acyl segments. These findings not only provide a better understanding of the interactions between phytosteryl hydrophobic derivatives and biomembranes, but also may be of general use for the design and engineering of phytosterol structural derivations for specific food and pharmaceutical applications.

关键词： β-sitosteryl fatty acid esters     dipalmitoyl phosphatidylcholine     Langmuir monolayer     condensing effect     structure-activity relationship    

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computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-propertyrelationship

《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    

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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    

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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    

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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    

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乳化炸药结构与稳定性关系的研究

汪旭光,申英锋

《中国工程科学》 2000年 第2卷 第2期   页码 24-29

摘要：

文章从结构角度出发，系统分析了乳化炸药乳胶体稳定性的各个因素，并得出了零渗透压体系在结构上最为稳定的结论。实验测定表明，几种较稳定的乳胶配方均接近为零渗透压体系。

关键词： 乳化炸药     结构     稳定性    

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贵金属物理性质与原子结构的关系

陈景

《中国工程科学》 2000年 第2卷 第7期   页码 66-73

摘要：

按周期表位置排列的8个贵金属元素的物理性质，归纳出三种类型的规律，即原子半径相近，密度与比热接近倍比；熔点、沸点、硬度及其它力学性质呈线性变化；热导率和电导率呈不规则变化。文章用价键理论从原子结构特征对产生三类规律的原因进行了讨论。

关键词： 贵金属     物理性质     原子结构    

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Utilization of renewable energy in architectural design

TIAN Lei, QIN Youguo

《结构与土木工程前沿（英文）》 2007年 第1卷 第1期   页码 114-122 doi: 10.1007/s11709-007-0012-4

摘要： Renewable energy does not simply equal to using a photovoltaic (PV) board. In addition to heating, ventilation and air conditioning (HVAC) engineering considerations, the design approaches of architects are crucial to the utilization condition and methods of renewable energy. Through profound comprehension of the relationship between renewableenergy utilization and design approaches, we can achieve a dual-standard of building environment performance and esthetics.

关键词： dual-standard     photovoltaic     relationship     utilization     environment performance    

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Synthesis and

Wen Zhao, Jiahua Xing, Tianming Xu, Weili Peng, Xinghai Liu

《化学科学与工程前沿（英文）》 2017年 第11卷 第3期   页码 363-368 doi: 10.1007/s11705-016-1595-x

摘要： Pyrazole carboxamide derivatives represent an important class of fungicides in agrochemicals. To find more novel structural pyrazole carboxamides, a novel series of 3-(trifluoromethyl)-1 -pyrazole-4-carboxamide compounds were prepared from ethyl 4,4,4-trifluoroacetoacetate and triethyl orthoformate as starting materials. All the products were characterized by Fourier transform infrared spectroscopy, H nuclear magnetic resonance (NMR), C NMR, F NMR and mass spectrography. The bioassay results showed these fluorine-containing pyrazole carboxamides have a weak fungicidal activity but some of them exhibit a good nematocidal activity against .

关键词： fluorinated pyrazole carboxamide     synthesis     nematocidal activity     structure and activity relationship    

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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    

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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    

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Predictive models on photolysis and photoinduced toxicity of persistent organic chemicals

Qing ZHANG

《环境科学与工程前沿（英文）》 2013年 第7卷 第6期   页码 803-814 doi: 10.1007/s11783-013-0547-7

摘要： Photodegradation is a major abiotic transformation pathway of toxic chemicals in the environment, which in some cases might lead to photoinduced toxicities. The data on photodegradation kinetics and photoinduced toxicities of organic chemicals are essential for their risk assessment. However, the relevant data are only available for a limited number of chemicals, due to the difficulty and high cost of experimental determination. Quantitative structure-activity relationship (QSAR) models that relate photodegradation kinetics or photoinduced toxicity of organic chemicals with their physicochemical properties or molecular structural descriptors may enable simple and fast estimation of their photochemical behaviors. This paper reviews the QSAR models on photodegradation quantum yields and rate constants for toxic organic chemicals in different media including liquid phase, gaseous phase, surfaces of plant leaves, and QSAR models on photoinduced toxicity of organic chemicals to plants, bacteria, and aquatic invertebrates. Further prospects for QSAR model development on photodegradation kinetics and photoinduced toxicity of refractory organic chemicals are proposed.

关键词： quantitative structure-activity relationship (QSAR) models     photodegradation     persistent organic pollutants     environmental media     mechanisms    

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标题 作者 时间 类型 操作

Effects of preparation methods on the activity of CuO/CeO

Huanhuan Shang, Xiaoman Zhang, Jing Xu, Yifan Han

期刊论文

Fabrication and catalytic performance of meso-ZSM-5 zeolite encapsulated ferric oxide nanoparticles for

Zhenheng Diao, Lushi Cheng, Wen Guo, Xu Hou, Pengfei Zheng, Qiuyueming Zhou

期刊论文

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

期刊论文

Mapping the structure-activity relationship of

Worawan PANPIPAT, Hasene KESKIN, Zheng GUO

期刊论文

computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-propertyrelationship

期刊论文

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

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

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

期刊论文

乳化炸药结构与稳定性关系的研究

汪旭光,申英锋

期刊论文

贵金属物理性质与原子结构的关系

陈景

期刊论文

Utilization of renewable energy in architectural design

TIAN Lei, QIN Youguo

期刊论文

Synthesis and

Wen Zhao, Jiahua Xing, Tianming Xu, Weili Peng, Xinghai 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

Predictive models on photolysis and photoinduced toxicity of persistent organic chemicals

Qing ZHANG

期刊论文