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Charge and separation characteristics of nanofiltration membrane embracing dissociated functional groups

Zhun MA,Meng WANG,Xueli GAO,Congjie GAO

Frontiers of Environmental Science & Engineering 2014, Volume 8, Issue 5,   Pages 650-658 doi: 10.1007/s11783-013-0605-1

Abstract: investigation of charge and separation characteristics of nanofiltration (NF) membrane embracing dissociated functionalThe electro-kinetic method was carried out to assess the membrane volume charge density ( ) with differentThe results indicated that the dissociation of the hydrophilic functional groups and the specific adsorptionMoreover, the correlation between the volume charge density and feed concentration was in accordancecharacteristic of NF membrane could be evaluated well by DSPM-DE model coupling with electro-kinetic method

Keywords： Sulfonated polyethersulfone nanofiltration membrane     charge characteristics     electro-kinetic method     volumecharge density     separation behavior    

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A density functional theory study on the mechanism of Dimethyl ether carbonylation over heteropolyacids

Kai Cai, Ying Li, Hongbao Shen, Zaizhe Cheng, Shouying Huang, Yue Wang, Xinbin Ma

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 2,   Pages 319-329 doi: 10.1007/s11705-020-1957-2

Abstract: In this work, the reaction mechanism of DME carbonylation was studied theoretically by using densityfunctional theory calculations on two typical HPA models (HPW, HSiW).

Keywords： dimethyl ether     carbonylation     mechanism     heteropolyacids     density functional theory    

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frameworks as highly active electrocatalysts for oxygen reduction and oxygen evolution reaction: a densityfunctional theory study

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 5,   Pages 570-580 doi: 10.1007/s11705-022-2247-y

Abstract: reaction catalytic activities of heterometallic cluster-based organic frameworks are investigated using densityfunctional theory.

Keywords： bimetallic metal–organic frameworks     bifunctional electrocatalyst     density functional theory     oxygen    

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A density functional theory study of the adsorption of Hg and HgCl2 on a CaO(001) surface

GUO Xin, ZHENG Chuguang, LU Nanxia

Frontiers in Energy 2007, Volume 1, Issue 1,   Pages 101-104 doi: 10.1007/s11708-007-0011-0

Abstract: The adsorption of mercury and mercury chloride on a CaO(001) surface was investigated by the densityfunctional theory (DFT) by using CaO cluster embedded in an electrostatic field represented by 178 point

Keywords： mercury chloride     mercury molecular     surface     cluster     electrostatic    

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A density functional theory study of methane activation on MgO supported NiM cluster: role of M on C–H

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 10,   Pages 1485-1492 doi: 10.1007/s11705-022-2169-8

Abstract: methane activation on MgO supported Ni–M (M = Fe, Co, Cu, Pd, Pt) cluster was explored through detailed densityfunctional theory calculations, compared to pure Ni cluster.

Keywords： CH4 dissociation     Ni–M     C–H bond activation     charge transfer    

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Characterization and comparison of organic functional groups effects on electrolyte performance for vanadium

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 9,   Pages 1221-1230 doi: 10.1007/s11705-023-2298-8

Abstract: redox flow battery with a safe and capacity-controllable large-scale energy storage system offers a new methodsulfonic acid, amino methane sulfonic acid, and taurine are used to overcome the low electrolyte energy densityand stability limitations, as well as to investigate the effects of various organic functional groupshas the advantage of maintaining vanadium ion concentrations, discharge capacity (1.43 Ah), energy density

Keywords： vanadium redox flow battery     functional groups     organic additives     energy density     stability    

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Theoretical study on the mechanism of sulfur migration to gas in the pyrolysis of benzothiophene

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 3,   Pages 334-346 doi: 10.1007/s11705-022-2209-4

Abstract: The release and control of sulfur species in the pyrolysis of fossil fuels and solid wastes have attracted attention worldwide. Particularly, thiophene derivatives are important intermediates for the sulfur gas release from organic sulfur, but the underlying migration mechanisms remain unclear. Herein, the mechanism of sulfur migration during the release of sulfur-containing radicals in benzothiophene pyrolysis was explored through quantum chemistry modeling. The C1-to-C2 H-transfer has the lowest energy barrier of 269.9 kJ·mol–1 and the highest rate constant at low temperatures, while the elevated temperature is beneficial for C−S bond homolysis. 2-Ethynylbenzenethiol is the key intermediate for the formation of S and SH radicals with the overall energy barriers of 408.0 and 498.7 kJ·mol–1 in favorable pathways. The generation of CS radicals is relatively difficult because of the high energy barrier (551.8 kJ·mol–1). However, it can be significantly promoted by high temperatures, where the rate constant exceeds that for S radical generation above 930 °C. Consequently, the strong competitiveness of S and SH radicals results in abundant H2S during benzothiophene pyrolysis, and the high temperature is more beneficial for CS2 generation from CS radicals. This study lays a foundation for elucidating sulfur migration mechanisms and furthering the development of pyrolysis techniques.

Keywords： benzothiophene     sulfur migration     pyrolysis     density functional theory    

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Level set band method: A combination of density-based and level set methods for the topology optimization

Peng WEI, Wenwen WANG, Yang YANG, Michael Yu WANG

Frontiers of Mechanical Engineering 2020, Volume 15, Issue 3,   Pages 390-405 doi: 10.1007/s11465-020-0588-0

Abstract: The level set method (LSM), which is transplanted from the computer graphics field, has been successfullyfor about two decades, but it still has not been widely applied to practical engineering problems as density-basedOne of the reasons is that it acts as a boundary evolution algorithm, which is not as flexible as density-basedconstraint functions by incorporating one parameter, namely, level set band, to seamlessly combine LSM and density-basedmethod to utilize their advantages.

Keywords： level set method     topology optimization     density-based method     level set band    

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Role of oxygen vacancy inducer for graphene in graphene-containing anodes

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 3,   Pages 326-333 doi: 10.1007/s11705-022-2213-8

Abstract: composites anodes, which are treated at high-temperature, is proposed and verified using experiments and densityfunctional theory calculations.According to density functional theory calculations and electrochemical measurements, the oxygen vacanciesin a better understanding of graphene’s roles in graphene/oxide composite anodes, and provide a new method

Keywords： oxide     oxygen vacancy     graphene     anode     density functional theory calculation    

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First-Principles Methods in the Investigation of the Chemical and Transport Properties of Materials under Extreme Conditions Review

John S. Tse

Engineering 2019, Volume 5, Issue 3,   Pages 421-433 doi: 10.1016/j.eng.2019.01.008

Abstract: This survey is limited to the application of the first-principles molecular dynamics (FPMD) method to

Keywords： High pressure     High temperature     Earth mantle     Molecular dynamics     Density functional method     Transport    

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Regulation of radicals by hydrogen-donor solvent in direct coal liquefaction

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 12,   Pages 1689-1699 doi: 10.1007/s11705-022-2186-7

Abstract: indicators, the effects of different radicals on the cleavage of chemical bond were investigated employing densityfunctional theory calculations and lignite hydrogenolysis experiments.

Keywords： direct coal liquefaction     hydrogen-donor solvent     induced pyrolysis     radical mechanism     density functional    

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Phosphorus-doped Ni–Co sulfides connected by carbon nanotubes for flexible hybrid supercapacitor

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 5,   Pages 491-503 doi: 10.1007/s11705-022-2257-9

Abstract: According to density functional theory, more electrons near the Fermi surface of P-NCS are demonstratedasymmetric supercapacitor is assembled using P-NCS/C/CNT and activated carbon, which renders an energy densityof 34.875 W·h∙kg‒1 at a power density of 375 W∙kg‒1.

Keywords： cobalt nickel sulfide     phosphorus-doping     hybrid supercapacitor     carbon nanotube     density functional    

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Mechanism insight into the formation of HS from thiophene pyrolysis: A theoretical study

Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 6, doi: 10.1007/s11783-021-1404-8

Abstract:

• Possible formation pathways of H2S were revealed in thiophene pyrolysis.

Keywords： Density functional theory     Waste rubber     Thiophene     H2S     Pyrolysis    

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Seed-induced synthesis of functional MFI zeolite materials: Method development, crystallization mechanisms

Zhaoqi Ye, Hongbin Zhang, Yahong Zhang, Yi Tang

Frontiers of Chemical Science and Engineering 2020, Volume 14, Issue 2,   Pages 143-158 doi: 10.1007/s11705-019-1852-x

Abstract: Among the developed synthetic approaches, the seed-induced method has gradually evolved into a facileIn this review, we briefly summarize the development of seed-induced syntheses of diverse functionalWe also want to guide readers to investigate the structure-performance relationships between these functional

Keywords： seed-induced synthesis     MFI zeolite     synthesis mechanism     catalytic property    

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Heterogeneous reaction mechanism of gaseous HNO

Nan ZHAO,Qingzhu ZHANG,Wenxing WANG

Frontiers of Environmental Science & Engineering 2016, Volume 10, Issue 5, doi: 10.1007/s11783-016-0836-z

Abstract: The mechanism was investigated by density functional theory (DFT).

Keywords： Seasalt particles     NaCl     HNO3     Heterogeneous reaction     Reaction mechanism     Density functional theory    

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Title Author Date Type Operation

Charge and separation characteristics of nanofiltration membrane embracing dissociated functional groups

Zhun MA,Meng WANG,Xueli GAO,Congjie GAO

Journal Article

A density functional theory study on the mechanism of Dimethyl ether carbonylation over heteropolyacids

Kai Cai, Ying Li, Hongbao Shen, Zaizhe Cheng, Shouying Huang, Yue Wang, Xinbin Ma

Journal Article

frameworks as highly active electrocatalysts for oxygen reduction and oxygen evolution reaction: a densityfunctional theory study

Journal Article

A density functional theory study of the adsorption of Hg and HgCl2 on a CaO(001) surface

GUO Xin, ZHENG Chuguang, LU Nanxia

Journal Article

A density functional theory study of methane activation on MgO supported NiM cluster: role of M on C–H

Journal Article

Characterization and comparison of organic functional groups effects on electrolyte performance for vanadium

Journal Article

Theoretical study on the mechanism of sulfur migration to gas in the pyrolysis of benzothiophene

Journal Article

Level set band method: A combination of density-based and level set methods for the topology optimization

Peng WEI, Wenwen WANG, Yang YANG, Michael Yu WANG

Journal Article

Role of oxygen vacancy inducer for graphene in graphene-containing anodes

Journal Article

First-Principles Methods in the Investigation of the Chemical and Transport Properties of Materials under Extreme Conditions

John S. Tse

Journal Article

Regulation of radicals by hydrogen-donor solvent in direct coal liquefaction

Journal Article

Phosphorus-doped Ni–Co sulfides connected by carbon nanotubes for flexible hybrid supercapacitor

Journal Article

Mechanism insight into the formation of HS from thiophene pyrolysis: A theoretical study

Journal Article

Seed-induced synthesis of functional MFI zeolite materials: Method development, crystallization mechanisms

Zhaoqi Ye, Hongbin Zhang, Yahong Zhang, Yi Tang

Journal Article

Heterogeneous reaction mechanism of gaseous HNO

Nan ZHAO,Qingzhu ZHANG,Wenxing WANG

Journal Article