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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 photolysisQuantum chemical descriptors computed by the PM3 Hamiltonian software were used as independent variables

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

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Computational design of structured chemical products

Faheem Mushtaq, Xiang Zhang, Ka Y. Fung, Ka M. Ng

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 5,   Pages 1033-1049 doi: 10.1007/s11705-020-2002-1

Abstract: In chemical product design, the aim is to formulate a product with desired performance.Ingredients and internal product structure are two key drivers of product performance with direct impactThus, there is a keen interest in elucidating the dependence of product performance on ingredients, structure, and the manufacturing process to form the structure., and manufacturing process framework for the design of structured chemical products.

Keywords： product design     performance     ingredients     structure     manufacturing process framework     structured chemical    

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The influence of chlorinated aromatics' structure on their adsorption characteristics on activated carbonto tackle chemical spills in drinking water source

Pengfei LIN,Yuan ZHANG,Xiaojian ZHANG,Chao CHEN,Yuefeng XIE,Irwin H SUFFET

Frontiers of Environmental Science & Engineering 2015, Volume 9, Issue 1,   Pages 138-146 doi: 10.1007/s11783-014-0725-2

Abstract: This study focused on evaluating the efficiency of powdered activated carbon (PAC) adsorption process and tackling chlorobenzenes and chlorophenols spill in drinking water source. The adsorption kinetics and PAC’s capacities for five chlorobenzenes and three chlorophenols at drinking water contamination levels were studied in order to determine the influence of different functional groups on the adsorption behavior. The results showed that PAC adsorption could be used as an effective emergency drinking water treatment process to remove these compounds. The adsorption kinetics took 30 min to achieve nearly equilibrium and could be described by both pseudo first-order and pseudo second-order models. A mathematic relationship was developed between the pseudo first-order adsorption rate constant, k , and the solutes’ properties including lg , polarizability and molecular weight. The Freundlich isotherm equation could well describe the adsorption equilibrium behaviors of chlorinated aromatics with from 0.920 to 0.999. The H-bond donor/acceptor group, hydrophobicity, solubility and molecular volume were identified as important solute properties that affect the PAC adsorption capacity. These results could assist water professionals in removing chlorinated aromatics during emergency drinking water treatment.

Keywords： chlorinated aromatics     adsorption     powdered activated carbon     kinetics     equilibrium    

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Growth and properties analysis of metal-organic chemical vapor deposited MgZnO films on -AlO substrates

SHI Zengliang, LIU Dali, YAN Xiaolong, GAO Zhongmin, BAI Shiying

Frontiers of Mechanical Engineering 2008, Volume 3, Issue 3,   Pages 261-264 doi: 10.1007/s11465-008-0036-z

Abstract: 0.12) thin films with the wurtzite structure have been successfully grown on -AlO substrates by metal-organicchemical vapor deposition (MOCVD).

Keywords： increase     photoelectron spectroscopy     transmission     wurtzite structure     MgZnO    

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Chemical Resistant Yarn with Hierarchical Core–Shell Structure for Safety Monitoring and Tunable Thermal Article

Duo Xu, Yingcun Liu, Can Ge, Chong Gao, Ze Chen, Ziyi Su, Haoran Gong, Weilin Xu, Jian Fang

Engineering 2024, Volume 32, Issue 1,   Pages 221-229 doi: 10.1016/j.eng.2023.06.018

Abstract:

Chemical resistant textiles are vital for safeguarding humans against chemical hazards in varioussettings, such as industrial production, chemical accidents, laboratory activities, and road transportationHowever, the ideal integration of chemical resistance, thermal and moisture management, and wearer conditionIn addition to their ideal chemical resistance performance, HCSYs can function as multifunctional stretchableFurthermore, a desirable dynamic thermoregulation function is achieved by exploiting the fabric structure

Keywords： Hierarchical core–shell structure     Chemical resistant yarn     Wearable strain sensor     Thermoregulation    

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Study on the gas permeabilities in styrene-butadiene rubber by molecular dynamics simulation

Hailu LIU, Xuejia DING, Jun YI, Liqun ZHANG, Sizhu WU,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 3,   Pages 257-262 doi: 10.1007/s11705-009-0270-x

Abstract: coefficients were obtained from MD (NVT ensemble) and the relationship between gas permeability; the chemicalstructure and free volume of butadiene-styrene copolymer were investigated.

Keywords： diffusion     atomistic simulation     permeability     chemical structure     relationship    

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Special issue on “Green chemical process and intensification”

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 11,   Pages 1533-1535 doi: 10.1007/s11705-022-2263-y

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Special Issue for the Future Chemical Engineering Scholars of Global Chinese Chemical Engineering Symposium

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 6,   Pages 775-776 doi: 10.1007/s11705-022-2172-0

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Insight of chemical environmental risk and its management from the vinyl chloride accident

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 4, doi: 10.1007/s11783-023-1652-x

Abstract: Finally, this accident suggests that further efforts should be taken to bridge the gap between chemical

Keywords： Vinyl chloride     Combustion     Chemical safety management     Environmental risk     Emerging contaminants    

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Effects of sulfur on variations in the chemical speciation of heavy metals from fly ash glass

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 10, doi: 10.1007/s11783-023-1728-7

Abstract:

● A higher sulfur content reduced the curing rate of Cr in glass.

Keywords： Dechlorinated fly ash     SO3     Heavy metal     Chemical speciation     Glass solidification    

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New Trend of Forest Chemical Industry in China

Song Zhanqian

Strategic Study of CAE 2001, Volume 3, Issue 2,   Pages 1-6

Abstract:

Forest chemical industry can produce various useful products by chemical processing of forest resourcesThe present conditiobns of the forest chemical industry in China was reviewed in this paper.

Keywords： forest chemical industry     forest resource     chemical processing    

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Bioinspired and biomimetic membranes for water purification and chemical separation: A review

Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 6, doi: 10.1007/s11783-021-1412-8

Abstract:

•The history of biological and artificial water channels is reviewed.

Keywords： Aquaporins     Artificial water channels     Biomimetic membranes     Chemical separation and water purification    

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Chemical transdifferentiation: closer to regenerative medicine

Aining Xu,Lin Cheng

Frontiers of Medicine 2016, Volume 10, Issue 2,   Pages 152-165 doi: 10.1007/s11684-016-0445-z

Abstract: Particularly, we focus on the complete chemical compound-induced cell transdifferentiation, which isDespite these achievements, the mechanisms underpinning chemical transdifferentiation remain largely

Keywords： cell therapy     cell transdifferentiation     chemical compounds     small molecules     tissue regeneration    

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Hexachlorobutadiene emissions from typical chemical plants

Minxiang Wang, Lili Yang, Xiaoyun Liu, Zheng Wang, Guorui Liu, Minghui Zheng

Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 4, doi: 10.1007/s11783-020-1352-8

Abstract: Abstract • Unintentional HCBD production in typical chemical plants was investigated. • The highestFew studies of HCBD formation during chemical production processes have been performed, so HCBD emissionsstudy, HCBD concentrations in raw materials, intermediate products, products, and bottom residues from chemicalThe concentrations in the bottom residue samples contributed 24%–99% of the total HCBD formed in the chemicalThe results indicate the concentrations of HCBD unintentionally produced in typical chemical plants and

Keywords： Hexachlorobutadiene     Chemical plant     Chlorobenzene     Trichloroethylene     Tetrachloroethylene    

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Opportunities and challenges for a Golden Age of chemical engineering

Phillip R. WESTMORELAND

Frontiers of Chemical Science and Engineering 2014, Volume 8, Issue 1,   Pages 1-7 doi: 10.1007/s11705-014-1416-z

Abstract: Chemical engineering is entering a new Golden Age of practice, thought, and impact, accompanied by greatThat must be based on recognizing that the core of chemical engineering is applying molecular sciences

Keywords： hydrocarbons     biotechnology     computation     cyberinfrastructure     manufacturing     environmental    

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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

Computational design of structured chemical products

Faheem Mushtaq, Xiang Zhang, Ka Y. Fung, Ka M. Ng

Journal Article

The influence of chlorinated aromatics' structure on their adsorption characteristics on activated carbonto tackle chemical spills in drinking water source

Pengfei LIN,Yuan ZHANG,Xiaojian ZHANG,Chao CHEN,Yuefeng XIE,Irwin H SUFFET

Journal Article

Growth and properties analysis of metal-organic chemical vapor deposited MgZnO films on -AlO substrates

SHI Zengliang, LIU Dali, YAN Xiaolong, GAO Zhongmin, BAI Shiying

Journal Article

Chemical Resistant Yarn with Hierarchical Core–Shell Structure for Safety Monitoring and Tunable Thermal

Duo Xu, Yingcun Liu, Can Ge, Chong Gao, Ze Chen, Ziyi Su, Haoran Gong, Weilin Xu, Jian Fang

Journal Article

Study on the gas permeabilities in styrene-butadiene rubber by molecular dynamics simulation

Hailu LIU, Xuejia DING, Jun YI, Liqun ZHANG, Sizhu WU,

Journal Article

Special issue on “Green chemical process and intensification”

Journal Article

Special Issue for the Future Chemical Engineering Scholars of Global Chinese Chemical Engineering Symposium

Journal Article

Insight of chemical environmental risk and its management from the vinyl chloride accident

Journal Article

Effects of sulfur on variations in the chemical speciation of heavy metals from fly ash glass

Journal Article

New Trend of Forest Chemical Industry in China

Song Zhanqian

Journal Article

Bioinspired and biomimetic membranes for water purification and chemical separation: A review

Journal Article

Chemical transdifferentiation: closer to regenerative medicine

Aining Xu,Lin Cheng

Journal Article

Hexachlorobutadiene emissions from typical chemical plants

Minxiang Wang, Lili Yang, Xiaoyun Liu, Zheng Wang, Guorui Liu, Minghui Zheng

Journal Article

Opportunities and challenges for a Golden Age of chemical engineering

Phillip R. WESTMORELAND

Journal Article