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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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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    

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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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Stress-strain relationship with soil structural parameters of collapse loess

SHAO Shengjun, LONG Jiyong, YU Qinggao

《结构与土木工程前沿（英文）》 2008年 第2卷 第2期   页码 151-160 doi: 10.1007/s11709-008-0020-z

摘要： Through the tri-axial shearing tests of unsaturated intact loess and based on the concept of comprehensive soil structural potential, this paper reveals the changing laws of soil structural property under the tri-axial stress conditions and establishes a mathematical expression equation of structural parameters, whereby reflecting the effects of unsaturated loess water content, stress and strain states, which is introduced into the shearing stress and shearing strain relation to obtain the structural stress-strain relation. The tests reveal that the loess dilatancy is of shearing contraction and shearing expansion, whereby indicating that there is a good linear relation between the stress ratio and shearing expansion strain ratio. The larger consolidation confining pressure is, the larger the stress of shearing contraction and expansion critical point is; and the larger water content is, the smaller the strain ratio of shearing contraction and expansion critical point is. Finally, the constitutive model is established to reflect the variation in loess structure, stress-strain softening and hardening, and shearing contraction and shearing expansion features. Through the comparative analysis, the stress-strain curves described by the constitutive relationship are found to be in good conformity with test results, whereby testing the rationality of the model in this paper.

关键词： hardening     shearing expansion     unsaturated     structural property     mathematical expression    

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

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    

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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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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    

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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    

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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    

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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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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    

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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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Facile synthesis of polyaniline nanorods to simultaneously enhance the mechanical properties and wear resistance of epoxy composites

《化学科学与工程前沿（英文）》 2023年 第17卷 第9期   页码 1254-1266 doi: 10.1007/s11705-023-2297-3

摘要： To enhance the mechanical properties and wear resistance of epoxy resin, polyaniline nanorods were first synthesized using a facile route, and then introduced into the epoxy matrix to yield composites via solution mixing. Several measurements were conducted to investigate the phase structures and compositions of polyaniline nanorods, and their positive influences on the mechanical and tribological properties of epoxy resin were also characterized. The results confirmed that the as-synthesized polyaniline exhibited representative rod-like morphologies and dispersed well in the epoxy matrix, leading to significant enhancements in the tensile strength and elastic modulus of epoxy composites. The highest values of 110.33 MPa and 2.04 GPa were obtained by adding 5%–7% polyaniline nanorods, which were 43% and 62% higher than the pure sample, respectively. The wear rate was increased first and then decreased along with polyaniline nanorods, presenting the lowest value of 2.12 × 10−5 mm3·Nm–1 by adding 5% filler, which was markedly reduced by ca. 70% compared to the control sample. Finally, the possible wear mechanism was proposed and discussed in detail. This study tried to broaden the applications of polyaniline nanorods in the field of tribology.

关键词： epoxy resin     polyaniline nanorods     mechanical property     tribological performance     wear mechanism    

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Changes in public trust in physicians: empirical evidence from China

Dahai Zhao, Zhiruo Zhang

《医学前沿（英文）》 2019年 第13卷 第4期   页码 504-510 doi: 10.1007/s11684-018-0666-4

摘要： Studies examining the trends in public trust in physicians have provided a considerable amount of valuable policy implications for policymakers compared with cross-sectional studies on this topic in many countries. This study investigated changes in public trust in physicians in China based on two cross-sectional national surveys conducted in 2011 and 2016 and identified the determinants of these changes. The results indicated 83.4% of respondents in 2011 reported trust or strong trust in physicians in China, which decreased to 64.2% by 2016. The results of ordinal logistic regression demonstrated that public trust in physicians in China had decreased significantly from 2011 to 2016 ( <0.001) after adjusting for other independent variables. Self-reported health status, self-rated happiness, and self-identified social class were all associated positively with public trust in physicians in China. The results also confirmed that decreasing public satisfaction with the most recent treatment experience was the major determinant of decreasing public trust in physicians in China. The findings of this study suggest that decreasing public trust in physicians deserves considerable attention from national policymakers and that improving satisfaction with treatment experiences would be the most effective strategy for enhancing public trust in physicians in China.

关键词： trust in physicians     public trust     physician-patient relationship     health system performance    

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Comprehensive performance analysis and optimization of 1,3-dimethylimidazolylium dimethylphosphate-water

Gorakshnath TAKALKAR, Ahmad K. SLEITI

《能源前沿（英文）》 2022年 第16卷 第3期   页码 521-535 doi: 10.1007/s11708-021-0720-9

摘要： The energy and exergy analyses of the absorption refrigeration system (ARS) using H O-[mmim][DMP] mixture were investigated for a wide range of temperature. The equilibrium Dühring ( - - ) and enthalpy ( - - ) of mixture were assessed using the excess Gibbs free non-random two liquid (NRTL) model for a temperature range of 20°C to 140°C and from 0.1 to 0.9. The performance validation of the ARS cycle showed a better coefficient of performance (COP) of 0.834 for H O-[mmim][DMP] in comparison to NH -H O, H O-LiBr, H O-[emim][DMP], and H O-[emim][BF4]. Further, ARS performances with various operating temperatures of the absorber ( ), condenser ( ), generator ( ), and evaporator ( ) were simulated and optimized for a maximum COP and exergetic COP (ECOP). The effects of from 50°C to 150°C and and from 30°C to 50°C on COP and ECOP, the , , and circulation ratio (CR) of the ARS were evaluated and optimized for from 5°C to 15°C. The optimization revealed that needed to achieve a maximum COP which was more than that for a maximum ECOP. Therefore, this investigation provides criteria to select low grade heat source temperature. Most of the series flow of the cases of cooling water from the condenser to the absorber was found to be better than the absorber to the condenser.

关键词： ionic liquid driven absorption cycle     H2O-[mmim][DMP]     coefficient of performance (COP)     exergy analysis     thermodynamics mixture property    

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标题 作者 时间 类型 操作

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

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

Stress-strain relationship with soil structural parameters of collapse loess

SHAO Shengjun, LONG Jiyong, YU Qinggao

期刊论文

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

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

期刊论文

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

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

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

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

期刊论文

Utilization of renewable energy in architectural design

TIAN Lei, QIN Youguo

期刊论文

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

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

Facile synthesis of polyaniline nanorods to simultaneously enhance the mechanical properties and wear resistance of epoxy composites

期刊论文

Changes in public trust in physicians: empirical evidence from China

Dahai Zhao, Zhiruo Zhang

期刊论文

Comprehensive performance analysis and optimization of 1,3-dimethylimidazolylium dimethylphosphate-water

Gorakshnath TAKALKAR, Ahmad K. SLEITI

期刊论文