How herbicides like atrazine and diuron interact with the spiral halloysite structure
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F22%3A10455639" target="_blank" >RIV/00216208:11320/22:10455639 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=az9zPadKgj" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=az9zPadKgj</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jece.2022.108785" target="_blank" >10.1016/j.jece.2022.108785</a>
Alternative languages
Result language
angličtina
Original language name
How herbicides like atrazine and diuron interact with the spiral halloysite structure
Original language description
The spiral tubular morphology of the halloysite mineral presents an interesting opportunity for pollutant remediation: a large specific surface area, porosity, high adsorption capacity, bivalent adsorbancy, and colloidal behaviour. Two worldwide used herbicides are atrazine and diuron, which have shown harmful impacts on the environment and fauna, including humans. Therefore, both herbicides were studied to test their interactions on the halloysite tubular structure. Force field methods using the COMPASS force field were applied to perform the geometry optimisation and molecular dynamics on the atrazine/diuron-halloysite models. The models were prepared with different herbicide loading ratios on the inner and outer parts of the halloysite structure to find the preferable interacting surface. The simulation showed that both halloysite surfaces could interact with atrazine and diuron molecules. Further, the herbicides' arrangement on the surfaces depends on the herbicide's con-centration and subsequently on their mutual interactions. The inner surface of the halloysite showed stronger interactions with both herbicides than the outer surface, and especially with diuron (e.g., binding energies per herbicide molecule for atrazine and diuron were -115 +/- 2 and -130 +/- 3 kJ center dot mol-1, respectively). Increasing herbicide concentration on the inner surface is limited by free space, and the interaction capacity becomes gradually saturated both for atrazine and for diuron.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - 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)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Environmental Chemical Engineering
ISSN
2213-2929
e-ISSN
2213-3437
Volume of the periodical
10
Issue of the periodical within the volume
6
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
108785
UT code for WoS article
000893261800003
EID of the result in the Scopus database
2-s2.0-85141203428