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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.experimental data), which are stored in a database and further provided for the developments of quantitative structure-propertyrelationship 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 quantitative structure-propertyrelationship

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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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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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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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

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

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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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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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Mapping the structure-activity relationship of

Worawan PANPIPAT, Hasene KESKIN, Zheng GUO

Frontiers of Chemical Science and Engineering 2015, Volume 9, Issue 1,   Pages 105-113 doi: 10.1007/s11705-015-1502-x

Abstract: 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.

Keywords： >-sitosteryl fatty acid esters     dipalmitoyl phosphatidylcholine     Langmuir monolayer     condensing effect     structure-activityrelationship    

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Stress-strain relationship with soil structural parameters of collapse loess

SHAO Shengjun, LONG Jiyong, YU Qinggao

Frontiers of Structural and Civil Engineering 2008, Volume 2, Issue 2,   Pages 151-160 doi: 10.1007/s11709-008-0020-z

Abstract: of comprehensive soil structural potential, this paper reveals the changing laws of soil structural propertyFinally, the constitutive model is established to reflect the variation in loess structure, stress-strainThrough the comparative analysis, the stress-strain curves described by the constitutive relationship

Keywords： hardening     shearing expansion     unsaturated     structural property     mathematical expression    

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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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Relationship of Structure and Stability in Emulsion Explosvie

Wang Xuguang,Shen Yingfeng

Strategic Study of CAE 2000, Volume 2, Issue 2,   Pages 24-29

Abstract:

Through the study on structure, this paper systematically analysed various factors affecting stability

Keywords： emulsion explosives     structure     stability    

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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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Relationship Between Physical Properties of Precious Metals and Atomic Structure

Chen Jing

Strategic Study of CAE 2000, Volume 2, Issue 7,   Pages 66-73

Abstract: The cause of these three laws is analyzed by aid of the valence bond theory on the basis of atomic structure

Keywords： precious metals     physical properties     atomic structure    

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Synthesis and

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

Frontiers of Chemical Science and Engineering 2017, Volume 11, Issue 3,   Pages 363-368 doi: 10.1007/s11705-016-1595-x

Abstract: 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 .

Keywords： fluorinated pyrazole carboxamide     synthesis     nematocidal activity     structure and activity relationship    

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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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Title Author Date Type Operation

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 quantitative structure-propertyrelationship

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

Journal Article

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

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

Journal Article

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

Journal Article

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

Wang Dianzuo,Yao Guocheng

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

Mapping the structure-activity relationship of

Worawan PANPIPAT, Hasene KESKIN, Zheng GUO

Journal Article

Stress-strain relationship with soil structural parameters of collapse loess

SHAO Shengjun, LONG Jiyong, YU Qinggao

Journal Article

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

Liu Wei,Tang Wencheng

Journal Article

Relationship of Structure and Stability in Emulsion Explosvie

Wang Xuguang,Shen Yingfeng

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

Relationship Between Physical Properties of Precious Metals and Atomic Structure

Chen Jing

Journal Article

Synthesis and

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

Journal Article

Predictive models on photolysis and photoinduced toxicity of persistent organic chemicals

Qing ZHANG

Journal Article