Adsorption of crystal violet on polystyrene microplastics in aqueous: optimization, modeling, and assessment of isotherms and kinetics DOI Creative Commons
Afsaneh Esmaeili Nasrabadi, Ziaeddin Bonyadi

Applied Water Science, Год журнала: 2025, Номер 15(4)

Опубликована: Март 12, 2025

The global increase in plastic production has significantly contributed to the contamination of aquatic environments with MPs. This study examined adsorption CV dye onto PS MPs ecosystems. BBD was utilized optimize conditions and evaluate effects key independent variables on process. sorption experiments were conducted using reaction mixtures containing at levels ranging from 0.1 1.5 g/L concentrations 5 20 mg/L. pH samples adjusted range 4 10, while duration interaction varied between 10 60 min. findings revealed that optimal rate for (84.96%) achieved a level 12.5 mg/L, dosage 1 g/L, 7, an 35 In this investigation, ZP particles transitioned − 45.6 16.8 mV following CV. Furthermore, kinetics most accurately described by pseudo-first-order model, demonstrating high R2 value 0.99. Langmuir isotherm (R2 = 0.99) further confirmed presence significant interactions molecules surface sorbent, highest capacity quantified 6.25 mg/g. highlights role microplastics as carriers harmful dyes, such CV, environments. It underscores urgent need research into environmental consequences microplastic pollution development strategies mitigate their impact.

Язык: Английский

Effect of different solvents, molecular level vibrational energies, electronic, electrostatic, donar-acceptor and pharmaceutical studies on 3-methoxy phenyl acetonitrile- anti depressant agent DOI

S. Rekha,

S. Tamilselvan,

V. Vetrivelan

и другие.

Journal of Molecular Liquids, Год журнала: 2023, Номер 386, С. 122308 - 122308

Опубликована: Июнь 25, 2023

Язык: Английский

Процитировано

9
Vibrational spectra, molecular structure, electronic, pharmaceutical and bonding nature of (4S)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol - anti hypertension agent DOI Creative Commons

J.D. Marlin Leena,

S. Stella Mary,

P. Sangeetha

и другие.

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100532 - 100532

Опубликована: Фев. 8, 2024

Several factors, including environment, behaviours, and heredity, influence the development of hypertension. The title compound dopamine D1 receptor agonist named (4S)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol (4S4D4T) is one most important neurotransmitters associated with numerous neural disorders. Using DFT quantum chemical simulations, vibrational, electrical, structural possessions heading were predicted. To carry out computational investigations, a highly compatible method entitled B3LYP basis set was adopted. Vibrational Modes functional groups PED values calculated using VEDA software to compute geometric dimensions assign fundamental vibrations. gas solvent phases, MEP differentiates between nucleophilic electrophilic sites creates distribution for charge molecules. observed wavelength (TDSCF) UV-Vis spectra various solvents phases compared. NBO approach provides an understanding electron delocalization that results from hyperconjugation. FUKUI analysis used determine area site reaction. Electron density's topological carried QTAIM theory. ADME (Absorption, Distribution, Metabolism, Excretion) profiles are produced Swiss online tool. In summary, this dissertation offers thorough examination evaluates impact particular pharmaceuticals on solvation enzyme efficiency combination spectral quantitative computing methodologies. Therefore, plans further research can profit immensely by information gathered. protein-ligand docking Auto Dock proteins suggest molecule has pharmaceutical properties against receptors.

Язык: Английский

Процитировано

3
Exploring the spectral and nonlinear optical properties of phenyl isothiocyanate through density functional theory and molecular docking studies: A comprehensive analysis of a potent biologically active phytochemical DOI Creative Commons
Saifunnisa Thiruvangoth

Hybrid Advances, Год журнала: 2024, Номер 6, С. 100214 - 100214

Опубликована: Май 13, 2024

Quantum chemical calculations employing Density Functional Theory (DFT) with 6–31G (d,p) basis sets have yielded valuable insights into the molecular structure, Frontier Molecular Orbitals (FMOs), Mulliken Charges, and Electrostatic Potential Maps of phenyl isothiocyanate (PITC) molecule. Spectral analysis PITC has been conducted including Fourier transform infrared (FTIR), Raman (FT-RAMAN), Nuclear Magnetic Resonance (NMR), ultraviolet-visible (UV-Vis) spectroscopy by theoretical method. Additionally, global descriptive parameters thermal properties also determined. The Nonlinear Optical characteristic (NLO) assessed in gas phase using same level theory. investigation toxicity revealed that studied molecule exhibits drug-like characteristics is non-toxic. docking studies employed to investigate hydrogen bond interactions, elucidating minimal binding energy compound. outcomes strongly suggest significant biological activity Phenyl Isothiocyanate, emphasizing its potential as a potent phytochemical.

Язык: Английский

Процитировано

3
Enhancement of the dyeability and antibacterial properties of cotton fabric by plasma assisted cationization using chitosan and quaternized poly[bis(2-chloroethyl) ether-alt-1,3-bis[3-(dimethylamino)propyl]urea DOI
Sarra Ben Hamida, Vlasta Štěpánová,

Leila Zahedi

и другие.

Cellulose, Год журнала: 2024, Номер 31(11), С. 7119 - 7136

Опубликована: Июль 1, 2024

Язык: Английский

Процитировано

3
Adsorption of crystal violet on polystyrene microplastics in aqueous: optimization, modeling, and assessment of isotherms and kinetics DOI Creative Commons
Afsaneh Esmaeili Nasrabadi, Ziaeddin Bonyadi

Applied Water Science, Год журнала: 2025, Номер 15(4)

Опубликована: Март 12, 2025

The global increase in plastic production has significantly contributed to the contamination of aquatic environments with MPs. This study examined adsorption CV dye onto PS MPs ecosystems. BBD was utilized optimize conditions and evaluate effects key independent variables on process. sorption experiments were conducted using reaction mixtures containing at levels ranging from 0.1 1.5 g/L concentrations 5 20 mg/L. pH samples adjusted range 4 10, while duration interaction varied between 10 60 min. findings revealed that optimal rate for (84.96%) achieved a level 12.5 mg/L, dosage 1 g/L, 7, an 35 In this investigation, ZP particles transitioned − 45.6 16.8 mV following CV. Furthermore, kinetics most accurately described by pseudo-first-order model, demonstrating high R2 value 0.99. Langmuir isotherm (R2 = 0.99) further confirmed presence significant interactions molecules surface sorbent, highest capacity quantified 6.25 mg/g. highlights role microplastics as carriers harmful dyes, such CV, environments. It underscores urgent need research into environmental consequences microplastic pollution development strategies mitigate their impact.

Язык: Английский

Процитировано

0