Characteristics and difference of oxidation and coagulation mechanisms for the removal of organic compounds by quantum parameter analysis

Cheng, Zhiwen; Yang, Bowen; Chen, Qincheng; Ji, Wenchao; Shen, Zhemin

doi:10.1016/j.cej.2017.09.065

Cited by 61 publications

(18 citation statements)

References 64 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…E LUMO reflects the ability of molecules to receive electrons [ 40 ]. When E LUMO is more positive, it is more difficult for molecules to obtain electrons from the external environment.…”

Section: Resultsmentioning

confidence: 99%

Developing a QSPR Model of Organic Carbon Normalized Sorption Coefficients of Perfluorinated and Polyfluoroalkyl Substances

Jiang

Xu²,

Zhang³

et al. 2022

Molecules

View full text Add to dashboard Cite

Perfluorinated and polyfluoroalkyl substances (PFASs) are known for their long-distance migration, bioaccumulation, and toxicity. The transport of PFASs in the environment has been a source of increasing concerned. The organic carbon normalized sorption coefficient (Koc) is an important parameter from which to understand the distribution behavior of organic matter between solid and liquid phases. Currently, the theoretical prediction research on log Koc of PFASs is extremely limited. The existing models have limitations such as restricted application fields and unsatisfactory prediction results for some substances. In this study, a quantitative structure–property relationship (QSPR) model was established to predict the log Koc of PFASs, and the potential mechanism affecting the distribution of PFASs between two phases from the perspective of molecular structure was analyzed. The developed model had sufficient goodness of fit and robustness, satisfying the model application requirements. The molecular weight (MW) related to the hydrophobicity of the compound; lowest unoccupied molecular orbital energy (ELUMO) and maximum average local ionization energy on the molecular surface (ALIEmax), both related to electrostatic properties; and the dipole moment (μ), related to the polarity of the compound; are the key structural variables that affect the distribution behavior of PFASs. This study carried out a standardized modeling process, and the model dataset covered a comprehensive variety of PFASs. The model can be used to predict the log Koc of conventional and emerging PFASs effectively, filling the data gap of the log Koc of uncommon PFASs. The explanation of the mechanism of the model has proven to be of great value for understanding the distribution behavior and migration trends of PFASs between sediment/soil and water, and for estimating the potential environmental risks generated by PFASs.

show abstract

“…E LUMO reflects the ability of molecules to receive electrons [ 40 ]. When E LUMO is more positive, it is more difficult for molecules to obtain electrons from the external environment.…”

Section: Resultsmentioning

confidence: 99%

Developing a QSPR Model of Organic Carbon Normalized Sorption Coefficients of Perfluorinated and Polyfluoroalkyl Substances

Jiang

Xu²,

Zhang³

et al. 2022

Molecules

View full text Add to dashboard Cite

show abstract

“…Coagulation is a physicochemical process that reduces the repulsive potential of the electrical double layer of colloids using various types of coagulants (e.g., ferric chloride, aluminum sulfate, polyaluminum chloride, and polyaluminum iron sulfate). , Research on coagulation mechanisms and approaches to improving the treatment performance is always focused on a target contaminant and the associated water quality standards. Cheng et al developed a QSPR model to predict the coagulation process using ferric oxyhydroxide as a coagulant. The most positive partial charge on a hydrogen atom ( q H + ) and the minimum and maximum positive partial charges on hydrogen atoms bonded to a carbon atom ( q CH + min and q CH + max , respectively) were found to be the main descriptors in the best QSPR model.…”

Section: Application To Coagulationmentioning

confidence: 99%

Application of Quantitative Structure–Property Relationship Predictive Models to Water Treatment: A Critical Review

et al. 2021

View full text Add to dashboard Cite

The large number of pollutants in water requires the application of various water treatment techniques. However, it is timeconsuming, costly, and laborious to experimentally determine effective techniques for pollutant removal. As an alternative solution, quantitative structure−property relationship (QSPR) modeling has been applied to water treatments, including adsorption, membrane filtration, coagulation, ozonation, the Fenton reaction, photolysis, and photocatalysis. This work is a critical review of the application of QSPR models to water treatment. This modeling approach has proven to be useful for both significantly reducing the experimental load and predicting the treatment characteristics and performance, which are based on the chemical structures involved, the availability of molecular properties with minimal computational cost, and the applicability for regulatory purposes. Although current studies can serve as a basis for further model development, methods of testing the applicability of QSPR models under environmentally relevant conditions have not been explored. We also examine current priorities in ongoing research and the potential development of QSPR models for water treatment applications.

show abstract

“…4 Fenton reagents are widely used in the treatment process of toxic and hazardous wastewater. 5,6 Also, previous studies have been conducted to improve the oxidation effect of Fenton reagents. Senthil et al 7 found that ultrasonic assistance can accelerate the decomposition of H 2 O 2 in Fenton reagents and produce highly active hydroxyl radicals more efficiently.…”

Section: Introductionmentioning

confidence: 99%

Study on the desulfurization effect of coal by microwave–Fenton system

Cheng

et al. 2022

J of Chemical Tech & Biotech

View full text Add to dashboard Cite

BACKGROUND Microwave‐assisted and Fenton reagents were combined to enhance the removal effect of sulfur from coal. The coal samples before and after desulfurization were characterized by various testing methods such as X‐ray photoelectron spectroscopy, X‐ray diffraction and scanning electron microscopy. RESULTS The microwave–Fenton system showed the best desulfurization effect with a desulfurization rate of 77.52% at a microwave power of 800 W and irradiation time of 5 min, which was 82.96% higher than the maximum desulfurization rate of Fenton reagents alone. The desulfurization rates of pyrite sulfur, organic sulfur and sulfate sulfur can reach 88.76%, 58.77% and 59.33%, respectively. CONCLUSION The minerals in the treated coal samples were significantly reduced. The microwave–Fenton system can generate a large number of hydroxyl radicals to break the CS bond, while exposing more sulfur‐containing groups to the reagents, resulting in more oxidation of low‐valent sulfur and sulfoxide to high‐valent sulfone and sulfate sulfur. The model compound removal effect was measured, dibenzyl sulfide > diphenyl sulfoxide > diphenyl sulfoxide > dibenzothiophene, while the microwave–Fenton system could significantly enhance the desulfurization effect of the above four model compounds. It was found that with the increase in applied electric field, the reaction energy barrier decreased and the CS bond was more easily broken, which was favorable to the reaction. © 2022 Society of Chemical Industry (SCI).

show abstract

Characteristics and difference of oxidation and coagulation mechanisms for the removal of organic compounds by quantum parameter analysis

Cited by 61 publications

References 64 publications

Developing a QSPR Model of Organic Carbon Normalized Sorption Coefficients of Perfluorinated and Polyfluoroalkyl Substances

Developing a QSPR Model of Organic Carbon Normalized Sorption Coefficients of Perfluorinated and Polyfluoroalkyl Substances

Application of Quantitative Structure–Property Relationship Predictive Models to Water Treatment: A Critical Review

Study on the desulfurization effect of coal by microwave–Fenton system

Contact Info

Product

Resources

About