Synthesis of β-Tricalcium Phosphate/PEG 6000 Composite by Novel Dissolution/Precipitation Method: Optimization of the Adsorption Process Using a Factorial Design—DFT and Molecular Dynamic

Arabian Journal for Science and Engineering, Год журнала: 2023, Номер 49(1), С. 711 - 732

Опубликована: Ноя. 20, 2023

Язык: Английский

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To investigate the anticorrosive properties of Ageratina adenophora extract as a green inhibitor for SS-410 in hydrochloric acid solution: Experimental and computational studies.

Journal of Molecular Structure, Год журнала: 2024, Номер 1313, С. 138560 - 138560

Опубликована: Май 15, 2024

Язык: Английский

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Adsorption of Linuron by the chitosan-bentonite composite: Kinetic, thermodynamic, and theoretical studies

Computational and Theoretical Chemistry, Год журнала: 2025, Номер unknown, С. 115160 - 115160

Опубликована: Март 1, 2025

Язык: Английский

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Synthesis, characterization and performance evaluation of activated carbon-encapsulating alginate beads from biomaterials for sofosbuvir removal by adsorption: BBD modeling and optimization, theoretical analysis of density functionalities

International Journal of Biological Macromolecules, Год журнала: 2025, Номер unknown, С. 143355 - 143355

Опубликована: Апрель 1, 2025

Язык: Английский

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High-Precision Multistage Molecular Dynamics Simulations and Quantum Mechanics Investigation of Adsorption Mechanisms of Cerium-Based H₃BTC MOF (Ce-H₃BTC-MOF) on Pristine and Functionalized Carbon Nanotubes

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Май 23, 2025

Metal-organic frameworks (MOFs) and carbon nanotubes (CNTs) exhibit exceptional physicochemical properties, making them promising candidates for nanotherapeutics, catalysis, drug delivery. However, CNTs face inherent limitations in solubility functionalization, which hinder their practical applications. This study systematically investigates the adsorption mechanisms of cerium-based benzene-1,3,5-tricarboxylate MOFs (Ce-H3BTC-MOF) on pristine (PCNT), mildly functionalized (MFCNT), densely (DFCNT) using multistage molecular dynamics simulations quantum mechanics calculations. Functionalization was achieved by grafting 5 (-COOH) groups MFCNT 20 DFCNT, enhancing interfacial interactions. Loading configurations 1-5 Ce-H3BTC MOF molecules were analyzed to understand binding stability dispersion. Simulation results demonstrated enhanced due π-π stacking electrostatic interactions, with 5CeBTC-1DFCNT exhibiting highest cohesive energy (311.01 kcal/mol) optimized (1.13 MPa1/2). Density functional theory calculations revealed a HOMO-LUMO gap 0.21029 eV BTC 0.23089 CeO2, indicating electronic stability. Root mean square deviation (rmsd) radius gyration (Rg) analyses confirmed structural stability, 1CeBTC-1MFCNT maintaining lowest rmsd (∼2.47 Å) significant fluctuations (∼6.87 steric hindrance. advances understanding CNT-MOF hybrid systems elucidating dynamics, providing foundation future applications nanomedicine catalysis.

Язык: Английский

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Degradation of Tenofovir Disoproxil Fumarate by a photocatalytic process in combination with aerobic biological treatment using a synthesized bio-nanocomposite (Biomass-TiO2): characterization, optimization, mechanism, and DFT calculations

Environmental Science and Pollution Research, Год журнала: 2025, Номер unknown

Опубликована: Июнь 3, 2025

Язык: Английский

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Computational Insights into Pectin and Chitosan-Enhanced MOFs: A Green Pathway for Pollutant Remediation

Process Safety and Environmental Protection, Год журнала: 2024, Номер unknown

Опубликована: Окт. 1, 2024

Язык: Английский

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Alginate—Based Materials for Emerging Contaminants Uptake

Elsevier eBooks, Год журнала: 2024, Номер unknown

Опубликована: Янв. 1, 2024

Язык: Английский

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Seaweed boards as value-added natural waste product for insulation and building materials

Energy Storage and Saving, Год журнала: 2024, Номер unknown

Опубликована: Сен. 1, 2024

Язык: Английский

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