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Performance and mechanism of carbamazepine removal by FeS-SO process: experimental investigation and DFTcalculations

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 9, doi: 10.1007/s11783-023-1713-1

Abstract:

● Synergistic removal of carbamazepine (CBZ) was obtained in the FeS-S2O82– process.

Keywords： FeS     S2O82–     Carbamazepine     DFT calculations     Degradation routes    

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Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 10,   Pages 1503-1515 doi: 10.1007/s11705-022-2294-4

Abstract: sulfamethoxazole (SMX) crystal growth kinetics was systematically investigated through density functional theory (DFT) calculations, experimental measurements and the two-step chemical potential gradient model.In addition, DFT calculations results showed that HPMC and PVP could form strong and stable binding energies

Keywords： insoluble drugs     polymer     inhibition crystallization     crystal growth kinetics     DFT calculations    

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Mass and heat balance calculations and economic evaluation of an innovative biomass pyrolysis project

Quanyuan WEI, Yongshui QU, Tianwei TAN

Frontiers of Chemical Science and Engineering 2011, Volume 5, Issue 3,   Pages 355-361 doi: 10.1007/s11705-010-0567-9

Abstract: Biomass can be converted into flammable gas, charcoal, wood vinegar, wood tar oil and noncombustible materials with thermo-chemical pyrolysis reactions. Many factors influence these processes, such as the properties of the raw materials, and temperature control and these will affect the products that are produced. Based on the data from a straw pyrolysis demonstration project, the mass and heat balance of the biomass pyrolysis process were analyzed. The statistical product and service solutions (SPSS) statistical method was used to analyze the data which were monitored on-site. A cost-benefit analysis was then used to study the viability of commercializing the project. The analysis included net present value, internal rate of return and investment payback period. These results showed that the straw pyrolysis project has little risk, and will produce remarkable economic benefits.

Keywords： mass balance     heat balance     biomass pyrolysis     economic benefit    

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Predictive calculations of gas solubility and permeability in glassy polymeric membranes: An overview

Matteo Minelli, Maria Grazia De Angelis, Giulio C. Sarti

Frontiers of Chemical Science and Engineering 2017, Volume 11, Issue 3,   Pages 405-413 doi: 10.1007/s11705-017-1615-5

Abstract: what are the relevant physical properties of the polymer matrix and of the penetrants required by the calculationsThe procedure followed for permeability calculations leads also to clear correlations between permeabilityand physical properties of both polymer and penetrant, based on which pure predictive calculations are

Keywords： solubility     permeability     glassy polymers     NELF model     diffusion    

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ternary transition temperature mixture (deep eutectic analogues) for CO absorption: Characterizations and DFT

Frontiers of Environmental Science & Engineering 2022, Volume 16, Issue 7, doi: 10.1007/s11783-021-1500-9

Abstract:

•Addition of hindered amine increased thermal stability and viscosity of TTTM.

Keywords： correlation study     Eyring’s absolute rate theory     CO2 solubility     Density functional theory (DFT    

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Experimental and DFT insights into nitrogen and sulfur co-doped carbon nanotubes for effective desulfurization

Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 5, doi: 10.1007/s11783-021-1397-3

Abstract:

• Synthesis of NS-CNTS is used in a high desulfurization performance.

Keywords： Dibenzothiophene (DBT)     Tertiary methyl mercaptan     Adsorption     Carbon nano tube (CNT)     Desulfurization     Doping    

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Synthesis, insecticidal activities and DFT study of pyrimidin-4-amine derivatives containing the 1,2,4

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 7,   Pages 1090-1100 doi: 10.1007/s11705-021-2091-5

Abstract: Twenty six novel pyrimidin-4-amine derivatives containing the 1,2,4-oxadiazole motif were synthesized. Their chemical structures were confirmed by 1H nuclear magnetic resonance (NMR), 13C NMR, and high-resolution mass spectrography. The insecticidal activity results indicated that some of them possessed excellent insecticidal activity (100%) against Mythimna separate, especially for compounds 6d, 6f, 6o, 6w, 6y and 6z. These compounds exhibited no activity against the insects Aphis medicagini and Tetranychus cinnabarinus. The structure- insecticidal activity relationships are discussed. Density functional theory analysis can potentially be used to design more active compounds. These results provide useful insecticide design information for further optimization.

Keywords： synthesis     pyrimidin-4-amine derivatives     1     2     4-oxadiazole     insecticidal activity     structure-activity relationship    

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Electronic and mechanical responses of two-dimensional HfS

Mohammad SALAVATI

Frontiers of Structural and Civil Engineering 2019, Volume 13, Issue 2,   Pages 486-494 doi: 10.1007/s11709-018-0491-5

Abstract: We accordingly conducted first-principles calculations to explore the mechanical and electronic responses

Keywords： 2D materials     mechanical     electronic     DFT    

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fluorescence properties of 14 selected toxic single-ring aromatic compounds in water: Experimental and DFT

Muhammad Farooq Saleem Khan, Jing Wu, Cheng Cheng, Mona Akbar, Chuanyang Liu, Bo Liu, Jian Shen, Yu Xin

Frontiers of Environmental Science & Engineering 2020, Volume 14, Issue 3, doi: 10.1007/s11783-020-1219-z

Abstract: The theoretical analysis were done with Time-Dependent Density Functional Theory (TD-DFT) and B3LYP/6

Keywords： Fluorescence     Photophysical properties     Effect of the substituent     Toxic aromatic compounds    

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Characterization of random stress fields obtained from polycrystalline aggregate calculations using multi-scale

Bruno SUDRET,Hung Xuan DANG,Marc BERVEILLER,Asmahana ZEGHADI,Thierry YALAMAS

Frontiers of Structural and Civil Engineering 2015, Volume 9, Issue 2,   Pages 121-140 doi: 10.1007/s11709-015-0290-1

Abstract: The spatial variability of stress fields resulting from polycrystalline aggregate calculations involvingBased on a set of finite element polycrystalline aggregate calculations the properties of the maximal

Keywords： polycrystalline aggregates     crystal plasticity     random fields     spatial variability     correlation structure    

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Ammonia adsorption on graphene and graphene oxide: a first-principles study

Yue PENG, Junhua LI

Frontiers of Environmental Science & Engineering 2013, Volume 7, Issue 3,   Pages 403-411 doi: 10.1007/s11783-013-0491-6

Abstract: Motivated by the recent realization of graphene sensor to detect gas molecules that are harmful to the environment, the ammonia adsorption on graphene or graphene oxide (GO) was investigated using first-principles calculation. The optimal adsorption and orientation of the NH molecules on the graphene surfaces were determined, and the adsorption energies ( ) as well as the Mulliken charge transfers of NH were calculated. The for the graphene are small and seem to be independent of the sites and orientations. The surface epoxy or hydroxyl groups can promote the adsorption of NH on the GO; the enhancement of the for the hydroxyl groups is greater than that for the epoxy groups on the surface. The charge transfers from the molecule to the surfaces also exhibit the same trend. The Br?nsted acid sites and Lewis acid sites could stably exist on the GO with surface hydroxyl groups and on the basal, respectively.

Keywords： graphene oxide     first-principles calculations     NH3 adsorption    

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New insights into mercury removal mechanism on CeO

Ling Li, Yu He, Xia Lu

Frontiers of Environmental Science & Engineering 2018, Volume 12, Issue 2, doi: 10.1007/s11783-018-1007-1

Abstract: First-principles calculations were performed to investigate the mechanism of Hg adsorption and oxidation

Keywords： Elemental mercury removal     Surface adsorption     Ceria     First-principles calculations    

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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: different radicals on the cleavage of chemical bond were investigated employing density functional theory calculations

Keywords： liquefaction     hydrogen-donor solvent     induced pyrolysis     radical mechanism     density functional theory calculations    

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Fluorescent properties and

Hong GAO,Jie SONG,Shibin SHANG,Zhanqian SONG

Frontiers of Agricultural Science and Engineering 2017, Volume 4, Issue 1,   Pages 106-115 doi: 10.15302/J-FASE-2017133

Abstract: A series of dehydroabietic acid-based diarylamines have been synthesized in order to investigate their fluorescent properties, photostability, cell toxicity and fluorescence imaging. The geometries as well as their molecular properties were optimized at the B3LYP/6-31G* level using Gaussian 03. The results indicate that molecular geometry, HOMO and LUMO energies, and energy gaps are important to predict absorption and fluorescent properties. Five of the compounds can be effectively taken up by human cervical carcinoma, human hepatocellular carcinoma SMMC-7721, human gastric cancer SGC-7901 and human lung adenocarcinoma A549 cells and strong blue fluorescent signals are detected in these cells. These compounds are potential candidates for fluorescent probes in biological diagnosis.

Keywords： dehydroabietic acid-based diarylamine     DFT study     fluorescent probe     in vitro imaging    

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A combined experimental and theoretical study of micronized coal reburning

Hai ZHANG, Jiaxun LIU, Jun SHEN, Xiumin JIANG

Frontiers in Energy 2013, Volume 7, Issue 1,   Pages 119-126 doi: 10.1007/s11708-012-0226-6

Abstract: Diffuse Reflection Fourier Transform Infrared (FTIR) experimental studies with Density Functional Theory (DFT) theoretical calculations is conducted in terms of the second kinetic barrier.DFT calculations at the B3LYP/6-31 G(d) level indicate that HCN can be oxidized by hydroxide groups in

Keywords： hydroxyl radicals     Fourier transform infrared spectroscopy (FTIR)     density functional theory (DFT)     homogeneous    

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Title Author Date Type Operation

Performance and mechanism of carbamazepine removal by FeS-SO process: experimental investigation and DFTcalculations

Journal Article

Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms

Journal Article

Mass and heat balance calculations and economic evaluation of an innovative biomass pyrolysis project

Quanyuan WEI, Yongshui QU, Tianwei TAN

Journal Article

Predictive calculations of gas solubility and permeability in glassy polymeric membranes: An overview

Matteo Minelli, Maria Grazia De Angelis, Giulio C. Sarti

Journal Article

ternary transition temperature mixture (deep eutectic analogues) for CO absorption: Characterizations and DFT

Journal Article

Experimental and DFT insights into nitrogen and sulfur co-doped carbon nanotubes for effective desulfurization

Journal Article

Synthesis, insecticidal activities and DFT study of pyrimidin-4-amine derivatives containing the 1,2,4

Journal Article

Electronic and mechanical responses of two-dimensional HfS

Mohammad SALAVATI

Journal Article

fluorescence properties of 14 selected toxic single-ring aromatic compounds in water: Experimental and DFT

Muhammad Farooq Saleem Khan, Jing Wu, Cheng Cheng, Mona Akbar, Chuanyang Liu, Bo Liu, Jian Shen, Yu Xin

Journal Article

Characterization of random stress fields obtained from polycrystalline aggregate calculations using multi-scale

Bruno SUDRET,Hung Xuan DANG,Marc BERVEILLER,Asmahana ZEGHADI,Thierry YALAMAS

Journal Article

Ammonia adsorption on graphene and graphene oxide: a first-principles study

Yue PENG, Junhua LI

Journal Article

New insights into mercury removal mechanism on CeO

Ling Li, Yu He, Xia Lu

Journal Article

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

Journal Article

Fluorescent properties and

Hong GAO,Jie SONG,Shibin SHANG,Zhanqian SONG

Journal Article

A combined experimental and theoretical study of micronized coal reburning

Hai ZHANG, Jiaxun LIU, Jun SHEN, Xiumin JIANG

Journal Article