Molecular dynamics and quantum simulation of different cationic dyes removal from contaminated water using UiO-66 (Zr)-(COOH)2 metal–organic framework

Li, Feng; Liu, Jiajun; Abu‐Hamdeh, Nidal H.; Bezzina, Smain; Malekshah, Rahime Eshaghi

doi:10.1016/j.molliq.2021.118085

Cited by 50 publications

(22 citation statements)

References 64 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This fact had a significant effect on the orbital electron layout of the molecule and affected the growth of strain YL1. According to the front molecular orbital (FMO) theory, the energy gap (𝛥𝐸) between HOMO and LUMO is an essential indicator of the stability of the molecules [45]. A small 𝛥𝐸 value indicates that the molecule is more reactive and less stable.…”

Section: Effect Of the Substitution Groups On The Reactivity Of Sasmentioning

confidence: 99%

“…In addition, the substrate toxicity of the degradation products can also have an impact on the growth of the resulting strain YL1. 2-Aminopyrimidine, 3-amino-5-methylisoxazole, 2-aminopyrimidine-4-dimethylpyrimidine, and 2-aminopyrimidine-4,6dimethylpyrimidine were the end products accumulated during the degradation of SDZ, According to the front molecular orbital (FMO) theory, the energy gap (∆E) between HOMO and LUMO is an essential indicator of the stability of the molecules [45]. A small ∆E value indicates that the molecule is more reactive and less stable.…”

Section: Effect Of the Substitution Groups On The Reactivity Of Sasmentioning

confidence: 99%

See 1 more Smart Citation

Analysis of the Comparative Growth Kinetics of Paenarthrobacter ureafaciens YL1 in the Biodegradation of Sulfonamide Antibiotics Based on Substituent Structures and Substrate Toxicity

Wang

Xin

et al. 2022

Fermentation

View full text Add to dashboard Cite

The high consumption and emission of sulfonamide antibiotics (SAs) have a considerable threat to humans and ecosystems, so there is a need to develop safer and more effective methods than conventional strategies for the optimal removal of these compounds. In this study, four SAs with different substituents, sulfadiazine (SDZ), sulfamerazine (SMR), sulfamethoxazole (SMX), and sulfamethazine (SMZ) were removed by a pure culture of Paenarthrobacter ureafaciens YL1. The effect of the initial SAs concentration on the growth rate of strain YL1 was investigated. The results showed that the strain YL1 effectively removed various SAs in the concentration range of 0.05–2.4 mmol·L−1. The Haldane model was used to perform simulations of the experimental data, and the regression coefficient of the model indicated that the model had a good predictive ability. During SAs degradation, the maximum specific growth rate of strain YL1 was ranked as SMX > SDZ > SMR > SMZ with constants of 0.311, 0.304, 0.302, and 0.285 h−1, respectively. In addition, the biodegradation of sulfamethoxazole (SMX) with a five-membered substituent was the fastest, while the six-membered substituent of SMZ was the slowest based on the parameters of the kinetic equation. Also, density functional theory (DFT) calculations such as frontier molecular orbitals (FMOs), and molecular electrostatic potential map analysis were performed. It was evidenced that different substituents in SAs can affect the molecular orbital distribution and their stability, which led to the differences in the growth rate of strain YL1 and the degradation rate of SAs. Furthermore, the toxicity of P. ureafaciens is one of the crucial factors affecting the biodegradation rate: the more toxic the substrate and the degradation product are, the slower the microorganism grows. This study provides a theoretical basis for effective bioremediation using microorganisms in SAs-contaminated environments.

show abstract

Section: Effect Of the Substitution Groups On The Reactivity Of Sasmentioning

confidence: 99%

Section: Effect Of the Substitution Groups On The Reactivity Of Sasmentioning

confidence: 99%

Analysis of the Comparative Growth Kinetics of Paenarthrobacter ureafaciens YL1 in the Biodegradation of Sulfonamide Antibiotics Based on Substituent Structures and Substrate Toxicity

Wang

Xin

et al. 2022

Fermentation

View full text Add to dashboard Cite

show abstract

“…To optimise all structures and obtain HOMO and LUMO and energies of C1 and C2 , theoretical calculations based on quantum calculations were performed by module DMol 3 , Task; Geometry optimisation, Functional; the local density approximation (LDA) of Perdew‐Wang (PWC) form, Spin‐unrestricted, Basis set; DND; and 3.5, in the Materials Studio software2017. [ 37–42 ]…”

Section: Methodsmentioning

confidence: 99%

New Cu (I) complexes as catalyst for “click” reaction: An experimental and computational study

Gholivand

Faraghi

Malekshah

et al. 2023

Applied Organom Chemis

View full text Add to dashboard Cite

In this work, two novel well‐defined Cu (I) complexes of a Schiff base ligand are described. For this purpose, N, N′‐bis (trans‐cinnamaldehyde) ethylenediimine [C20H20N2] (L) and Cu (I) complex of the type [CuC20H20N2)PPh3Cl] (C1) and [Cu(C20H20N2)PPh3Br] (C2) were synthesised. IR, NMR, XRD and TGA analyses were used to characterise these compounds and single‐crystal X‐ray crystallography confirmed the structure of the compounds. The catalytic activity of the synthesised complexes was studied in azide‐alkyne click reaction (AAC) and the best reaction condition was 15 mol% catalyst, 30 min and 45°C in water, which can be considered moderate catalytic activity for the complexes. Material Studio 2017 software was used to obtain the geometry, energy, HOMO and LUMO of all structures by the quantum calculations (module DMol3 and LDA/PWC). The computational results showed catalyst C2 has more reactivity than catalyst C1, and the C1‐catalysed products form faster than the C2‐catalysed products exceptions 4a and 4b. Product 4b (resulting catalyst C2) is formed faster than product (4a).

show abstract

“…DMOL3 in Materials Studio (MS) with LDA (PWC)/DND (3.5) levels were used to optimize the sensor and its antibiotics, with the optimization accuracy set to medium. 22…”

Section: Synthesis and Characterization Of Materialsmentioning

confidence: 99%

Methyl blue@CUST-580 composite as a simultaneous fluorescence-enhanced dual-emission platform for the enhanced detection of antibiotics

Xing

Lin

et al. 2022

CrystEngComm

View full text Add to dashboard Cite

show abstract

Molecular dynamics and quantum simulation of different cationic dyes removal from contaminated water using UiO-66 (Zr)-(COOH)2 metal–organic framework

Cited by 50 publications

References 64 publications

Analysis of the Comparative Growth Kinetics of Paenarthrobacter ureafaciens YL1 in the Biodegradation of Sulfonamide Antibiotics Based on Substituent Structures and Substrate Toxicity

Analysis of the Comparative Growth Kinetics of Paenarthrobacter ureafaciens YL1 in the Biodegradation of Sulfonamide Antibiotics Based on Substituent Structures and Substrate Toxicity

New Cu (I) complexes as catalyst for “click” reaction: An experimental and computational study

Methyl blue@CUST-580 composite as a simultaneous fluorescence-enhanced dual-emission platform for the enhanced detection of antibiotics

Contact Info

Product

Resources

About