How herbicides like atrazine and diuron interact with the spiral halloysite structure

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

How herbicides like atrazine and diuron interact with the spiral halloysite structure

Popis výsledku v původním jazyce

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&apos; arrangement on the surfaces depends on the herbicide&apos;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.

Název v anglickém jazyce

How herbicides like atrazine and diuron interact with the spiral halloysite structure

Popis výsledku anglicky

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&apos; arrangement on the surfaces depends on the herbicide&apos;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.

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

2022

Kód důvěrnosti údajů

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

Název periodika

Journal of Environmental Chemical Engineering

ISSN

2213-2929

e-ISSN

2213-3437

Svazek periodika

10

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

108785

Kód UT WoS článku

000893261800003

EID výsledku v databázi Scopus

2-s2.0-85141203428