Molecular modeling of interactions between catalytic nanoparticles and polymer carriers
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61989100:27730/20:10247219 RIV/61989100:27740/20:10247219
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Molecular modeling of interactions between catalytic nanoparticles and polymer carriers
Original language description
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.
Czech name
—
Czech description
—
Classification
Type
D - Article in proceedings
CEP classification
—
OECD FORD branch
21001 - Nano-materials (production and properties)
Result continuities
Project
<a href="/en/project/LQ1602" target="_blank" >LQ1602: IT4Innovations excellence in science</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
NANOCON 2020 : 12th International Conference on Nanomaterials - Research & Application : conference proceedings : October 21-23, 2020, Brno, Czech Republic, EU
ISBN
978-80-87294-98-7
ISSN
2694-930X
e-ISSN
2694-930X
Number of pages
5
Pages from-to
564-569
Publisher name
Tanger
Place of publication
Ostrava
Event location
Brno
Event date
Oct 21, 2020
Type of event by nationality
EUR - Evropská akce
UT code for WoS article
—