Nanotubular clay minerals for simultaneous sorption of pesticides and PFCAs: a molecular simulation study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F25%3A10511227" target="_blank" >RIV/00216208:11320/25:10511227 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=.vR2hkgkiu" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=.vR2hkgkiu</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1093/inteam/vjae038" target="_blank" >10.1093/inteam/vjae038</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Nanotubular clay minerals for simultaneous sorption of pesticides and PFCAs: a molecular simulation study

Popis výsledku v původním jazyce

Perfluoroalkyl and polyfluoroalkyl substances (PFAS) and herbicides are important persistent contaminants that require specific management. A variety of herbicides is stored in fluorinated containers in the form of aquatic solutions. In such environments, the simultaneous release of PFAS and herbicides takes place. Nature-based solutions, such as the use of clay materials as possible sorbents, are attractive for the immobilization of such contaminants and environmental protection. Nanotubular clay minerals, such as halloysite and imogolite, are sufficient sorbents for herbicides. Due to their structural morphology, such materials could be efficient sorbents for the simultaneous immobilization of PFAS and herbicides. In this study, the potential sorption of a short chain PFAS, perfluorobutanoic acid (PFBA), sorbent of PFBA, and herbicides (atrazine and diuron) were investigated. Forcefield calculations were used for the classical molecular simulation study. Different distributions, arrangements, and ratios of the investigated molecules were investigated for the complete structural and energy characterization of the systems. Both clay minerals created stable complexes with PFBA as well as with both PFBA and herbicide molecules. Halloysite mineral led to similar total energies of the system with sorbed PFBA molecules alone, herbicides alone, or both of the pollutants. In contrast, imogolite led to lower energies with sorbed herbicides and showed relatively higher energies when interacting with PFBA. The complexes with both of the pollutants presented moderate energies. Electrostatic interactions were dominant in all the investigated complexes. Imogolite (IMO) and halloysite (HNT) clay minerals create stable complexes when simultaneously immobilizing perfluorobutanoic acid (PFBA) and herbicides. Perfluorobutanoic acid molecules preferably interact with the octahedral surface of HNT and both octahedral and tetrahedral surfaces of IMO. In IMO-PFBA-herbicides models, the PFBA molecules interact with the inner surface of IMO, whereas herbicides interact with the outer one. In HNT-PFBA-herbicides models, both PFBA and herbicides preferably interact with the inner surface of HNT; strong electrostatic interactions prevail in the systems.

Název v anglickém jazyce

Nanotubular clay minerals for simultaneous sorption of pesticides and PFCAs: a molecular simulation study

Popis výsledku anglicky

Perfluoroalkyl and polyfluoroalkyl substances (PFAS) and herbicides are important persistent contaminants that require specific management. A variety of herbicides is stored in fluorinated containers in the form of aquatic solutions. In such environments, the simultaneous release of PFAS and herbicides takes place. Nature-based solutions, such as the use of clay materials as possible sorbents, are attractive for the immobilization of such contaminants and environmental protection. Nanotubular clay minerals, such as halloysite and imogolite, are sufficient sorbents for herbicides. Due to their structural morphology, such materials could be efficient sorbents for the simultaneous immobilization of PFAS and herbicides. In this study, the potential sorption of a short chain PFAS, perfluorobutanoic acid (PFBA), sorbent of PFBA, and herbicides (atrazine and diuron) were investigated. Forcefield calculations were used for the classical molecular simulation study. Different distributions, arrangements, and ratios of the investigated molecules were investigated for the complete structural and energy characterization of the systems. Both clay minerals created stable complexes with PFBA as well as with both PFBA and herbicide molecules. Halloysite mineral led to similar total energies of the system with sorbed PFBA molecules alone, herbicides alone, or both of the pollutants. In contrast, imogolite led to lower energies with sorbed herbicides and showed relatively higher energies when interacting with PFBA. The complexes with both of the pollutants presented moderate energies. Electrostatic interactions were dominant in all the investigated complexes. Imogolite (IMO) and halloysite (HNT) clay minerals create stable complexes when simultaneously immobilizing perfluorobutanoic acid (PFBA) and herbicides. Perfluorobutanoic acid molecules preferably interact with the octahedral surface of HNT and both octahedral and tetrahedral surfaces of IMO. In IMO-PFBA-herbicides models, the PFBA molecules interact with the inner surface of IMO, whereas herbicides interact with the outer one. In HNT-PFBA-herbicides models, both PFBA and herbicides preferably interact with the inner surface of HNT; strong electrostatic interactions prevail in the systems.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

INTEGRATED ENVIRONMENTAL ASSESSMENT AND MANAGEMENT

ISSN

1551-3777

e-ISSN

1551-3793

Svazek periodika

21

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

13

Strana od-do

1403-1415

Kód UT WoS článku

001401085800001

EID výsledku v databázi Scopus

2-s2.0-105020304040