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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: During these periods, one of the most important keys is the molecular property prediction models associatingIn 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-propertyThe whole framework has been carried out within a molecular property prediction toolbox.

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

Effects of operating conditions on membrane charge property and nanofiltration

Li XU, Li-Shun DU, Jing HE

Frontiers of Chemical Science and Engineering 2011, Volume 5, Issue 4,   Pages 492-499 doi: 10.1007/s11705-011-1143-7

Abstract: operating conditions on the permeate flux and the retention rate were explained by the variation of the membranecharge property.

Keywords: nanofiltration membrane     streaming potential     Zeta potential     permeate flux     retention rate    

PID neural network control of a membrane structure inflation system

Qiushuang LIU, Xiaoli XU

Frontiers of Mechanical Engineering 2010, Volume 5, Issue 4,   Pages 418-422 doi: 10.1007/s11465-010-0117-7

Abstract: The PID controller is used to control a nonlinear time-variant membrane structure inflation system.Results show that the neural network PID controller can adapt to the changes in system structure parameters

Keywords: PID     neural network     membrane structure    

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

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    

Effect of electrokinetic property of charged polyether sulfone membrane on bovine serum albumin fouling

Xiaorong Meng, Shanshan Huo, Lei Wang, Xudong Wang, Yongtao Lv, Weiting Tang, Rui Miao, Danxi Huang

Frontiers of Environmental Science & Engineering 2017, Volume 11, Issue 2, doi: 10.1007/s11783-017-0907-9

Abstract: Flux decline rate was positively correlated with the adhesion forces of membrane-BSA.The effects of PES membrane interfacial electrokinetic property on the bovine serum albumin (BSA) membranefouling behavior were studied with the aid of the membrane-modified colloidal atomic force microscopyThe above experimental facts proved that the charged membrane interfacial electric double layer structureand its electrokinetic property had strong ties with the protein membrane fouling behavior.

Keywords: Charged PES UF membrane     BSA     Electrokinetic characterization     Adhesion force     Jump distance    

Preparation and application of polyvinylidene fluoride ultrafiltration membranes by non-solovent induced phase inversion method

Lv Xiaolong,Wu Chunrui,Zhang Hao,Zhao Lihua

Strategic Study of CAE 2014, Volume 16, Issue 12,   Pages 35-45

Abstract:

The non-solvent phase separation (NIPS) is a highly efficient membraneMembranes prepared by NIPS method always possess asymmetric structure with a denser top layer and looserWhat’s more, the structure of the membranes could be easily controlled By NIPS method.introduction about the research progress on the phase separation theory of PVDF UF membranes prepared by NIPS, membranestructure control method and its application, etc.

Keywords: non-solvent induced phase inversion     polyvinylidene fluoride     ultrafiltration membrane     phase separationmechanism     membrane structure and property     membrane application    

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    

Aggravation of membrane fouling and methane leakage by a three-phase separator in an external anaerobicceramic membrane bioreactor

Chao Pang, Chunhua He, Zhenhu Hu, Shoujun Yuan, Wei Wang

Frontiers of Environmental Science & Engineering 2019, Volume 13, Issue 4, doi: 10.1007/s11783-019-1131-6

Abstract: itemcontent>

The existence of three-phase separator aggravated membrane

Keywords: Anaerobic membrane bioreactor     Three-phase separator     Membrane fouling     Methane leakage     Sludge property    

Influence of pore size and membrane surface properties on arsenic removal by nanofiltration membranes

Nathalie Tanne, Rui Xu, Mingyue Zhou, Pan Zhang, Xiaomao Wang, Xianghua Wen

Frontiers of Environmental Science & Engineering 2019, Volume 13, Issue 2, doi: 10.1007/s11783-019-1105-8

Abstract: >

Rejection of arsenate had no relationship with membrane

A severe membrane fouling could lead to a great

Keywords: Arsenate     Nanofiltration     Drinking water     Membrane property     Membrane fouling    

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    

Preparation and antibacterial property of Polyethersulfone Hybrid Ultrafiltration Membrane Containing

Zhu Junyong,Wang Qiongke,Xu Xin,Liu Chuochuo,Liu Jindun,Zhang Yatao

Strategic Study of CAE 2014, Volume 16, Issue 7,   Pages 23-29

Abstract: immobilized lysozyme of GO used as the addictive was blended with PES to prepare hybrid ultrafiltration membraneMeanwhile, the mechanical strength of hybrid membrane was also increased.The rejection of PVA30000-70000 was 99% and the antibacterial rate of the hybrid membrane against E.

Keywords: Graphene oxide     Lysozyme     Polyethersulfone Ultrafiltration membrane     Antibacterial property    

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    

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    

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    

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    

Title Author Date Type Operation

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

Journal Article

Effects of operating conditions on membrane charge property and nanofiltration

Li XU, Li-Shun DU, Jing HE

Journal Article

PID neural network control of a membrane structure inflation system

Qiushuang LIU, Xiaoli XU

Journal Article

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

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

Journal Article

Effect of electrokinetic property of charged polyether sulfone membrane on bovine serum albumin fouling

Xiaorong Meng, Shanshan Huo, Lei Wang, Xudong Wang, Yongtao Lv, Weiting Tang, Rui Miao, Danxi Huang

Journal Article

Preparation and application of polyvinylidene fluoride ultrafiltration membranes by non-solovent induced phase inversion method

Lv Xiaolong,Wu Chunrui,Zhang Hao,Zhao Lihua

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

Aggravation of membrane fouling and methane leakage by a three-phase separator in an external anaerobicceramic membrane bioreactor

Chao Pang, Chunhua He, Zhenhu Hu, Shoujun Yuan, Wei Wang

Journal Article

Influence of pore size and membrane surface properties on arsenic removal by nanofiltration membranes

Nathalie Tanne, Rui Xu, Mingyue Zhou, Pan Zhang, Xiaomao Wang, Xianghua Wen

Journal Article

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

Wang Dianzuo,Yao Guocheng

Journal Article

Preparation and antibacterial property of Polyethersulfone Hybrid Ultrafiltration Membrane Containing

Zhu Junyong,Wang Qiongke,Xu Xin,Liu Chuochuo,Liu Jindun,Zhang Yatao

Journal Article

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

Liu Wei,Tang Wencheng

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

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

Journal Article

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

Journal Article