Understanding bisphenol-A adsorption in magnetic modified covalent organic frameworks: Experiments coupled with DFT calculations

Wei, Dongli; Li, Jiachen; Chen, Zhongshan; Liang, Lijun; Ma, Junping; Wei, Mingzhi; Ai, Yuejie; Wang, Xiangke

doi:10.1016/j.molliq.2019.112431

Cited by 57 publications

(15 citation statements)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In 2012, a protocol for in silico risk assessment of BPA on the ER was proposed [ 189 ]. Later, many studies dealing with BPA removal from water were performed [ 192 , 193 ]. Applied molecular modelling techniques include DFT and MD.…”

Section: Application Of Molecular Modelling Methods In the Study Omentioning

confidence: 99%

Application of Various Molecular Modelling Methods in the Study of Estrogens and Xenoestrogens

Mazurek

Szeleszczuk

Simonson

et al. 2020

IJMS

View full text Add to dashboard Cite

In this review, applications of various molecular modelling methods in the study of estrogens and xenoestrogens are summarized. Selected biomolecules that are the most commonly chosen as molecular modelling objects in this field are presented. In most of the reviewed works, ligand docking using solely force field methods was performed, employing various molecular targets involved in metabolism and action of estrogens. Other molecular modelling methods such as molecular dynamics and combined quantum mechanics with molecular mechanics have also been successfully used to predict the properties of estrogens and xenoestrogens. Among published works, a great number also focused on the application of different types of quantitative structure–activity relationship (QSAR) analyses to examine estrogen’s structures and activities. Although the interactions between estrogens and xenoestrogens with various proteins are the most commonly studied, other aspects such as penetration of estrogens through lipid bilayers or their ability to adsorb on different materials are also explored using theoretical calculations. Apart from molecular mechanics and statistical methods, quantum mechanics calculations are also employed in the studies of estrogens and xenoestrogens. Their applications include computation of spectroscopic properties, both vibrational and Nuclear Magnetic Resonance (NMR), and also in quantum molecular dynamics simulations and crystal structure prediction. The main aim of this review is to present the great potential and versatility of various molecular modelling methods in the studies on estrogens and xenoestrogens.

show abstract

Section: Application Of Molecular Modelling Methods In the Study Omentioning

confidence: 99%

Application of Various Molecular Modelling Methods in the Study of Estrogens and Xenoestrogens

Mazurek

Szeleszczuk

Simonson

et al. 2020

IJMS

View full text Add to dashboard Cite

show abstract

“…Hydrogen bonding and a π-π interaction between the benzene ring and BPA are the main removal mechanisms. Recently, our group 91 investigated BPA adsorption by MSPE technology via macroscopic experiments, spectroscopic analyses, and theoretical calculation. The high tolerance of ionic-strength variation indicates that the removal of BPA is controlled by inner-surface complexation.…”

Section: Cof-based Materials For Organic Pollutants Eliminationmentioning

confidence: 99%

“… 90 (B) Experimental PXRD pattern for TpND and calculated PXRD patterns for AA stacking and AB stacking. 91 (C) Modeling illustration of an MB molecule. 96 (D) Top views of TPT-TAPB-COF and TPT-Azine-COF 99 .…”

Section: Cof-based Materials For Organic Pollutants Eliminationmentioning

confidence: 99%

“…These advantages, together with the characteristics of predesigned structure, ordered porous structure, and adjustable physicochemical properties, make COFs promising next-generation materials with remarkable high sorption capacities for radioactive/toxic metal ions and organic contaminants. 48 , 49 , 50 , 51 , 52 , 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 , 62 , 63 , 64 , 65 , 66 , 67 , 68 , 69 , 70 , 71 , 72 , 73 , 74 , 75 , 76 , 77 , 78 , 79 , 80 , 81 , 82 , 83 , 84 , 85 , 86 , 87 , 88 , 89 , 90 , 91 , 92 , 93 , 94 , 95 , 96 , 97 , 98 , 99 , 100 , 101 , 102 , 103 , 104 , 105 , 106 , 107 , 108 , 109 , 110 , 111 , 112 …”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Orderly Porous Covalent Organic Frameworks-based Materials: Superior Adsorbents for Pollutants Removal from Aqueous Solutions

et al. 2021

Self Cite

View full text Add to dashboard Cite

Summary Covalent organic frameworks (COFs) are a new type of crystalline porous polymers known for chemical stability, excellent structural regularity, robust framework, and inherent porosity, making them promising materials for capturing various types of pollutants from aqueous solutions. This review thoroughly presents the recent progress and advances of COFs and COF-based materials as superior adsorbents for the efficient removal of toxic heavy metal ions, radionuclides, and organic pollutants. Information about the interaction mechanisms between various pollutants and COF-based materials are summarized from the macroscopic and microscopic standpoints, including batch experiments, theoretical calculations, and advanced spectroscopy analysis. The adsorption properties of various COF-based materials are assessed and compared with other widely used adsorbents. Several commonly used strategies to enhance COF-based materials’ adsorption performance and the relationship between structural property and sorption ability are also discussed. Finally, a summary and perspective on the opportunities and challenges of COFs and COF-based materials are proposed to provide some inspiring information on designing and fabricating COFs and COF-based materials for environmental pollution management.

show abstract

“…[13][14][15][16] In recent times, the adsorption method has been considered as a promising technology because of the ease of operation and low energy consumption. 17 Various solid adsorbents such as activated carbon 18,19 carbon nanotubes, 20 graphene oxide, 21 zeolites, 22 metal-organic frameworks (MOFs), 23 and covalent organic frameworks (COFs) [24][25][26] are widely used in the adsorption and degradation of organic micropollutants. However, due to their slow uptake, poor hydrolysis stability and poor reproducibility, their adsorption performance is restricted.…”

Section: Introductionmentioning

confidence: 99%

Hydroxyl porous aromatic frameworks for efficient adsorption of organic micropollutants in water

et al. 2020

View full text Add to dashboard Cite

show abstract

Understanding bisphenol-A adsorption in magnetic modified covalent organic frameworks: Experiments coupled with DFT calculations

Cited by 57 publications

References 46 publications

Application of Various Molecular Modelling Methods in the Study of Estrogens and Xenoestrogens

Application of Various Molecular Modelling Methods in the Study of Estrogens and Xenoestrogens

Orderly Porous Covalent Organic Frameworks-based Materials: Superior Adsorbents for Pollutants Removal from Aqueous Solutions

Hydroxyl porous aromatic frameworks for efficient adsorption of organic micropollutants in water

Contact Info

Product

Resources

About