Molecular dynamics simulations of singlet oxygen atoms reactions with water leading to hydrogen peroxide

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389021%3A_____%2F20%3A00541065" target="_blank" >RIV/61389021:_____/20:00541065 - isvavai.cz</a>

Výsledek na webu

<a href="https://iopscience.iop.org/article/10.1088/1361-6463/ab8321" target="_blank" >https://iopscience.iop.org/article/10.1088/1361-6463/ab8321</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-6463/ab8321" target="_blank" >10.1088/1361-6463/ab8321</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Molecular dynamics simulations of singlet oxygen atoms reactions with water leading to hydrogen peroxide

Popis výsledku v původním jazyce

The formation mechanisms of hydrogen peroxide due to the interaction of oxygen atom from the cold atmospheric plasmas in contact with water are not fully understood. Previous work on molecular dynamics (MD) simulations of interactions of O atoms in bulk water based on reactive force field and density-functional tight-binding method did not observe the formation of In this work we applied density functional theory in MD simulations of 192 trajectories considering system to explore the reaction mechanisms for atomic oxygen radical in water. Our calculations revealed that triplet (ground) state oxygen was not reactive. Oxywater-similar structure was a transient product. Perhydroxyl anion and its counterpart hydronium were formed. In most of simulated cases, hydrogen peroxide was observed as a final product. The formation pathways of hydrogen peroxide exhibited large complexities for the simple hydrogen bonded system. According to the sources and pathways of the hydrogen atom being bonded in hydrogen peroxide molecule, mechanisms can be classified into (1) hydrogen-abstraction, (2) hydrogen-transfer n (n = 3, 4, 5, 6, 7, 8), (3) proton-delivery n = 2, 3, (4) proton-transfer. It was confirmed that for correct prediction of reaction mechanisms is better to use quantum molecular dynamic simulations.

Název v anglickém jazyce

Molecular dynamics simulations of singlet oxygen atoms reactions with water leading to hydrogen peroxide

Popis výsledku anglicky

The formation mechanisms of hydrogen peroxide due to the interaction of oxygen atom from the cold atmospheric plasmas in contact with water are not fully understood. Previous work on molecular dynamics (MD) simulations of interactions of O atoms in bulk water based on reactive force field and density-functional tight-binding method did not observe the formation of In this work we applied density functional theory in MD simulations of 192 trajectories considering system to explore the reaction mechanisms for atomic oxygen radical in water. Our calculations revealed that triplet (ground) state oxygen was not reactive. Oxywater-similar structure was a transient product. Perhydroxyl anion and its counterpart hydronium were formed. In most of simulated cases, hydrogen peroxide was observed as a final product. The formation pathways of hydrogen peroxide exhibited large complexities for the simple hydrogen bonded system. According to the sources and pathways of the hydrogen atom being bonded in hydrogen peroxide molecule, mechanisms can be classified into (1) hydrogen-abstraction, (2) hydrogen-transfer n (n = 3, 4, 5, 6, 7, 8), (3) proton-delivery n = 2, 3, (4) proton-transfer. It was confirmed that for correct prediction of reaction mechanisms is better to use quantum molecular dynamic simulations.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

Projekt

<a href="/cs/project/GA19-25026S" target="_blank" >GA19-25026S: Charakterizace chemicky reaktivních kapalin produkovaných nerovnovážným plazmatem</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Journal of Physics D-Applied Physics

ISSN

0022-3727

e-ISSN

—

Svazek periodika

53

Číslo periodika v rámci svazku

27

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

275204

Kód UT WoS článku

000536020000001

EID výsledku v databázi Scopus

2-s2.0-85086374117