Challenges in the Theoretical Description of Nanoparticle Reactivity: Nano Zero-Valent Iron

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F14%3A33148786" target="_blank" >RIV/61989592:15310/14:33148786 - isvavai.cz</a>

Výsledek na webu

<a href="http://onlinelibrary.wiley.com/doi/10.1002/qua.24627/pdf" target="_blank" >http://onlinelibrary.wiley.com/doi/10.1002/qua.24627/pdf</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/qua.24627" target="_blank" >10.1002/qua.24627</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Challenges in the Theoretical Description of Nanoparticle Reactivity: Nano Zero-Valent Iron

Popis výsledku v původním jazyce

The reactivity of iron atoms, clusters, and nanoparticles (nZVI) is of increasing interest owing to their important practical applications, ranging from the steel industry to water remediation technologies. Here, we provide an overview of computational methods and models that can be applied to study nanoscale zero-valent iron (nZVI) reactions and discuss their benefits and limitations. We also report current progress in calculations through recent examples treating the reactivity of nZVI particles. Finally, we consider the potential use of highly accurate methods with favorable scaling (such as quantum Monte Carlo or random phase approximation), which are currently considered too computationally expensive but are expected to become more amenable in thefuture as computer power increases.

Název v anglickém jazyce

Challenges in the Theoretical Description of Nanoparticle Reactivity: Nano Zero-Valent Iron

Popis výsledku anglicky

The reactivity of iron atoms, clusters, and nanoparticles (nZVI) is of increasing interest owing to their important practical applications, ranging from the steel industry to water remediation technologies. Here, we provide an overview of computational methods and models that can be applied to study nanoscale zero-valent iron (nZVI) reactions and discuss their benefits and limitations. We also report current progress in calculations through recent examples treating the reactivity of nZVI particles. Finally, we consider the potential use of highly accurate methods with favorable scaling (such as quantum Monte Carlo or random phase approximation), which are currently considered too computationally expensive but are expected to become more amenable in thefuture as computer power increases.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

International Journal of Quantum Chemistry

ISSN

0020-7608

e-ISSN

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Svazek periodika

114

Číslo periodika v rámci svazku

15

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

987-992

Kód UT WoS článku

000337633600005

EID výsledku v databázi Scopus

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