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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

Frontiers of Environmental Science & Engineering 2011, Volume 5, Issue 4,   Pages 505-511 doi: 10.1007/s11783-011-0318-2

Abstract: Quantitative structure-property relationship (QSPR) models were developed for prediction of photolysis

Keywords： photolysis     polychlorinated biphenyls (PCBs)     quantitative structure-property relationships (QSPRs)     quantum    

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

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2,   Pages 152-167 doi: 10.1007/s11705-021-2060-z

Abstract: In this paper, a framework combining quantum mechanics and quantitative structure-property relationshipis established for fast molecular property predictions, such as activity coefficient, and so forth.pseudo experimental data), which are stored in a database and further provided for the developments of quantitativestructure-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.

Keywords： molecular property     quantum mechanics     quantitative structure-property relationship     heat of reaction    

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

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

Frontiers of Environmental Science & Engineering 2014, Volume 8, Issue 5,   Pages 683-692 doi: 10.1007/s11783-014-0680-y

Abstract: A quantitative structure-property relationship (QSPR) study was carried out using 21 descriptors based

Keywords： dye     photolysis half-life     quantitative structure-property relationship     continuous-flow     stepwise multiple    

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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

Frontiers of Mechanical Engineering 2018, Volume 13, Issue 4,   Pages 482-492 doi: 10.1007/s11465-018-0505-y

Abstract:

This paper presents our latest work on comprehensive modeling of process-structure-property relationshipsTo illustrate the process-structure relationship, the multi-scale multi-physics process modeling startsTo link structure and properties, a high-efficiency mechanistic model, self-consistent clustering analyses

Keywords： additive manufacturing     thermal fluid flow     data mining     material modeling    

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

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 7,   Pages 798-816 doi: 10.1007/s11705-023-2316-x

Abstract: 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.

Keywords： biomass materials     functional materials     ionic liquids     synthesis     structure-property relationship    

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Engineering the Thermoelectrical Properties of PEDOT:PSS by Alkali Metal Ion Effect Article

Jingjin Dong, Jian Liu, Xinkai Qiu, Ryan Chiechi, L. Jan Anton Koster, Giuseppe Portale

Engineering 2021, Volume 7, Issue 5,   Pages 647-654 doi: 10.1016/j.eng.2021.02.011

Abstract:

Engineering the electrical properties of poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) holds great potential for various applications such as sensors, thermoelectric (TE) generators, and hole transport layers in solar cells. Various strategies have been applied to achieve optimal electrical properties, including base solution post-treatments. However, the working mechanism and the exact details of the structural transformations induced by base post-treatments are still unclear. In this work, we present a comparative study on the post-treatment effects of using three common and green alkali base solutions: namely LiOH, NaOH, and KOH. The structural modifications induced in the film by the base post-treatments are studied by techniques including atomic force microscopy, grazingincidence
wide-angle X-ray scattering, ultraviolet–visible–near-infrared spectroscopy, and attenuated total reflectance Fourier-transform infrared spectroscopy. Base-induced structural modifications are responsible for an improvement in the TE power factor of the films, which depends on the basic solution used. The results are explained on the basis of the different affinity between the alkali cations and the PSS chains, which determines PEDOT dedoping. The results presented here shed light on the structural reorganization occurring in PEDOT:PSS when exposed to high-pH solutions and may serve as inspiration to create future pH-/ion-responsive devices for various applications.

Keywords： PEDOT:PSS     Thermoelectric properties     Alkali base solutions     Post-treatment     Structure-property relationship    

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A dream of flotation reagents—study on relationship between structure and property of flotation reagents

Wang Dianzuo,Yao Guocheng

Strategic Study of CAE 2011, Volume 13, Issue 3,   Pages 4-11

Abstract: The paper introduced the relationship between structure and property of flotation reagents, and discussed

Keywords： mineral processing     flotation reagents     structure and property     molecular design    

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Effects of Structure of Opening Hole in Gas Distributor on Drying Property for Fluidized Bed Drier

Liu Wei,Tang Wencheng

Strategic Study of CAE 2006, Volume 8, Issue 2,   Pages 47-50

Abstract:

The gas distributor, as an important part of fluidized bed drier, can directly affect the drying propertyFor comparing the hydromechanics and heat transfer property of inert particles fluidized bed drier betweenThe experimental results show that the structure of opening hole in gas distributor has a dual effect

Keywords： gas distributor     structure with opening hole     inert particles     fluidized bed     drying property    

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Classifying multiclass relationships between ASes using graph convolutional network

Frontiers of Engineering Management   Pages 653-667 doi: 10.1007/s42524-022-0217-1

Abstract: studying the Internet structure.However, business-based sibling relationships and structure-based exchange relationships have becomeP2P or P2C relationships., and the reasons why multiclass relationships are difficult to be inferred.The proposed framework considers the global network structure and local link features concurrently.

Keywords： autonomous system     multiclass relationship     graph convolutional network     classification algorithm     Internet topology    

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Identification of resistant pharmaceuticals in ozonation using QSAR modeling and their fate in electro-peroxone process

Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 5, doi: 10.1007/s11783-021-1394-6

Abstract:

• Effect of converting ozonation to E-peroxone was studied on pharmaceutical removal.

Keywords： Ozone     Electro-peroxone     Wastewater     Quantitative structure activity relationship     Advanced oxidation    

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Approaching the upper boundary of driver-response relationships: identifying factors using a novel framework

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 6, doi: 10.1007/s11783-023-1676-2

Abstract:

● A novel framework integrating quantile regression with machine learning is proposed.

Keywords： Driver-response     Upper boundary of relationship     Interpretable machine learning     Quantile regression     Total phosphorus     Chlorophyll a    

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

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 9, doi: 10.1007/s11783-023-1711-3

Abstract:

● Properties and performance relationship of CSBT photocatalyst were investigated.

Keywords： Black TiO2     Core-shell structure     Property-performance relationship     Agro-industrial effluent    

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Predictive models on photolysis and photoinduced toxicity of persistent organic chemicals

Qing ZHANG

Frontiers of Environmental Science & Engineering 2013, Volume 7, Issue 6,   Pages 803-814 doi: 10.1007/s11783-013-0547-7

Abstract: Quantitative structure-activity relationship (QSAR) models that relate photodegradation kinetics or photoinduced

Keywords： quantitative structure-activity relationship (QSAR) models     photodegradation     persistent organic pollutants    

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Influence of reclaimed water discharge on the dissemination and relationships of sulfonamide, sulfonamide

Ning Zhang, Xiang Liu, Rui Liu, Tao Zhang, Miao Li, Zhuoran Zhang, Zitao Qu, Ziting Yuan, Hechun Yu

Frontiers of Environmental Science & Engineering 2019, Volume 13, Issue 1, doi: 10.1007/s11783-019-1099-2

Abstract:

Reclaimed water threatens the ecological safety of the Chaobai River.

SMX, TMP, and SDZ were the first three abundant antibiotics in the research area.

SRGs and intI1 were widespread with high abundance after reclaimed water recharge.

The SRGs values followed the sequence: Summer>autumn>spring>winter.

Strong correlations were detected between SRGs and environmental factors.

Keywords： Sulfonamide residues     Sulfonamide resistance genes     Reclaimed water recharge     Surface water     Class one integrons    

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Erratum to: Using pyrosequencing and quantitative PCR to analyze microbial communities

Husen ZHANG

Frontiers of Environmental Science & Engineering 2011, Volume 5, Issue 3,   Pages 488-488 doi: 10.1007/s11783-011-0342-2

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Title Author Date Type Operation

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

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

Journal Article

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

Journal Article

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

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

Journal Article

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

Journal Article

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

Journal Article

Engineering the Thermoelectrical Properties of PEDOT:PSS by Alkali Metal Ion Effect

Jingjin Dong, Jian Liu, Xinkai Qiu, Ryan Chiechi, L. Jan Anton Koster, Giuseppe Portale

Journal Article

A dream of flotation reagents—study on relationship between structure and property of flotation reagents

Wang Dianzuo,Yao Guocheng

Journal Article

Effects of Structure of Opening Hole in Gas Distributor on Drying Property for Fluidized Bed Drier

Liu Wei,Tang Wencheng

Journal Article

Classifying multiclass relationships between ASes using graph convolutional network

Journal Article

Identification of resistant pharmaceuticals in ozonation using QSAR modeling and their fate in electro-peroxone process

Journal Article

Approaching the upper boundary of driver-response relationships: identifying factors using a novel framework

Journal Article

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

Journal Article

Predictive models on photolysis and photoinduced toxicity of persistent organic chemicals

Qing ZHANG

Journal Article

Influence of reclaimed water discharge on the dissemination and relationships of sulfonamide, sulfonamide

Ning Zhang, Xiang Liu, Rui Liu, Tao Zhang, Miao Li, Zhuoran Zhang, Zitao Qu, Ziting Yuan, Hechun Yu

Journal Article

Erratum to: Using pyrosequencing and quantitative PCR to analyze microbial communities

Husen ZHANG

Journal Article