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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

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

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2025

Confidentiality

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

Name of the periodical

INTEGRATED ENVIRONMENTAL ASSESSMENT AND MANAGEMENT

ISSN

1551-3777

e-ISSN

1551-3793

Volume of the periodical

21

Issue of the periodical within the volume

6

Country of publishing house

GB - UNITED KINGDOM

Number of pages

13

Pages from-to

1403-1415

UT code for WoS article

001401085800001

EID of the result in the Scopus database

2-s2.0-105020304040