Molecular modeling of interactions between catalytic nanoparticles and polymer carriers

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F20%3A10247219" target="_blank" >RIV/61989100:27640/20:10247219 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27730/20:10247219 RIV/61989100:27740/20:10247219

Výsledek na webu

<a href="https://www.confer.cz/nanocon/2020/download/3772-molecular-modeling-of-interactions-between-catalytic-nanoparticles-and-polymer-carriers.pdf" target="_blank" >https://www.confer.cz/nanocon/2020/download/3772-molecular-modeling-of-interactions-between-catalytic-nanoparticles-and-polymer-carriers.pdf</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.37904/nanocon.2020.3772" target="_blank" >10.37904/nanocon.2020.3772</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Molecular modeling of interactions between catalytic nanoparticles and polymer carriers

Popis výsledku v původním jazyce

Nowadays, the scientific and technological field is at a very high level, which is related, among other things, to the large production of various products, and this unfortunately brings a high degree of environmental threat. For example, highly hazardous gases might be released into the environment accidentally, therefore a solution to these dangerous situations needs to be found. A research is conducted into cerium(IV) oxide, platinum, and palladium nanoparticles (NPs), which have been found to have hazardous gases degrading properties. This work complements this field by studying the interactions between NPs and their potential polymer nanofiber carriers, polyamide 6 (PA) and β-polyvinylidene fluoride (PVDF). In order to determine the suitability of these carriers, molecular modeling (geometry optimization using COMPASS forcefield) was involved. Interaction energies (Eint) between the most occupied (hkl) planes of NPs ((100), (110), (111), and (311)) and different (hkl) planes of PA and PVDF surfaces ((001), (100) and (010), (001), (00-1), respectively) were determined. Although all types of NPs showed attractive interactions with all types of surfaces, preferred orientations are clearly identifiable. Attention was focused on the possible influence of the NPs interlayer distance dhkl on the resulting Eint.

Název v anglickém jazyce

Molecular modeling of interactions between catalytic nanoparticles and polymer carriers

Popis výsledku anglicky

Nowadays, the scientific and technological field is at a very high level, which is related, among other things, to the large production of various products, and this unfortunately brings a high degree of environmental threat. For example, highly hazardous gases might be released into the environment accidentally, therefore a solution to these dangerous situations needs to be found. A research is conducted into cerium(IV) oxide, platinum, and palladium nanoparticles (NPs), which have been found to have hazardous gases degrading properties. This work complements this field by studying the interactions between NPs and their potential polymer nanofiber carriers, polyamide 6 (PA) and β-polyvinylidene fluoride (PVDF). In order to determine the suitability of these carriers, molecular modeling (geometry optimization using COMPASS forcefield) was involved. Interaction energies (Eint) between the most occupied (hkl) planes of NPs ((100), (110), (111), and (311)) and different (hkl) planes of PA and PVDF surfaces ((001), (100) and (010), (001), (00-1), respectively) were determined. Although all types of NPs showed attractive interactions with all types of surfaces, preferred orientations are clearly identifiable. Attention was focused on the possible influence of the NPs interlayer distance dhkl on the resulting Eint.

Druh

D - Stať ve sborníku

CEP obor

—

OECD FORD obor

21001 - Nano-materials (production and properties)

Projekt

<a href="/cs/project/LQ1602" target="_blank" >LQ1602: IT4Innovations excellence in science</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název statě ve sborníku

NANOCON 2020 : 12th International Conference on Nanomaterials - Research &amp; Application : conference proceedings : October 21-23, 2020, Brno, Czech Republic, EU

ISBN

978-80-87294-98-7

ISSN

2694-930X

e-ISSN

2694-930X

Počet stran výsledku

5

Strana od-do

564-569

Název nakladatele

Tanger

Místo vydání

Ostrava

Místo konání akce

Brno

Datum konání akce

21. 10. 2020

Typ akce podle státní příslušnosti

EUR - Evropská akce

Kód UT WoS článku

—