Studying the adsorption of emerging organic contaminants in zeolites with dispersion‐corrected density functional theory calculations: From numbers to recommendations

ChemistryOpen, Journal Year: 2024, Volume and Issue: 13(7)

Published: Feb. 22, 2024

Abstract Adsorption energies obtained from dispersion‐corrected density functional theory (DFT) calculations show a considerable dependence on the choice of exchange‐correlation and dispersion correction. A number investigations have employed different approaches to compute adsorption small molecules in zeolites, using reference values high‐level and/or experiments. Such comparative studies are lacking for larger organic such as pharmaceuticals or personal care products, despite their potential relevance applications, e. g ., contaminant removal drug delivery. The present study aims fill this gap by comparing and, selected cases, equilibrium structures emerging contaminants adsorbed MOR‐ FAU‐type all‐silica zeolites. total 13 DFT compared, including methods pairwise correction well non‐local van der Waals functionals. While absolute vary widely, qualitative trends across set zeolite‐guest combinations not strongly dependent functional. For cluster models, compared coupled (DLPNO‐CCSD(T)) calculations. Although all deliver systematically more negative than reference, tendency is least pronounced rev‐vdW‐DF2

Language: Английский

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Experimental and computational study on the Ca2+, Mg2+, Zn2+ and Sr2+ exchanged zeolites as a drug delivery system for fluoroquinolone antibiotic – Ciprofloxacin

Journal of Drug Delivery Science and Technology, Journal Year: 2024, Volume and Issue: 99, P. 105997 - 105997

Published: July 27, 2024

Language: Английский

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Computational Screening of Hydrophobic Zeolites for the Removal of Emerging Organic Contaminants from Water

ChemPhysChem, Journal Year: 2024, Volume and Issue: unknown

Published: June 11, 2024

Abstract The pollution of water resources by pharmaceuticals and agents personal care products (PPCPs) poses an increasingly pressing issue that has received considerable attention from scientists government agencies alike. Hydrophobic zeolites can serve as selective adsorbents to remove these contaminants aqueous solution. So far, the adsorption PPCPs in often been investigated case studies focusing on a small number one or few zeolites. We present computational screening approach investigate interaction 53 with 14 all‐silica zeolites, aiming at more comprehensive understanding factors are beneficial for strong host‐guest thus efficient adsorption. systems modelled classical force field level theory, allowing treatment large PPCP‐zeolite combinations evaluated terms energy between PPCP zeolite framework. For selected additional Free Energy Perturbation simulations employed compute Energies Transfer phase adsorbed state. These results starting point experimental relevant combination in‐depth theoretical investigations.

Language: Английский

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Unraveling the Molecular Structure of Zeolite–Octyl Methoxycinnamate Hybrid UV Filters: A Combined Spectroscopic and Computational Approach

The Journal of Physical Chemistry C, Journal Year: 2023, Volume and Issue: 127(50), P. 24242 - 24252

Published: Dec. 11, 2023

In this contribution, we tried to shed light on the molecular structure of octyl methoxycinnamate (octinoxate, OMC) adsorbed in NaX zeolite, which represents a promising hybrid UV filter system. The combination infrared spectroscopy and density functional theory modeling was crucial identify all complex host–guest interactions unveil that, although slightly thermodynamically unfavored, OMC is dominantly present trans-form inside framework. We also showed that interaction between zeolite Na cations molecule key feature determines stability efficacy these filters. These findings confirm cationic zeolites are materials for encapsulation filters decrease their negative impact environment photochemical instability.

Language: Английский

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The broad-spectrum biocide triclosan trigonal crystal: experimental and DFT-calculated structural, electronic and optical properties

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140235 - 140235

Published: Oct. 5, 2024

Language: Английский

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