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Adsorption of Silicon-Containing Dendrimers: Effects of Chemical Composition, Structure, and Generation Number
We studied the conformational behavior of silicon-containing dendrimers during their adsorption onto a flat impenetrable surface by molecular dynamics (MD) simulations. Four homologous series of dendrimers from the 4th up to the 7th generations were modeled, namely, two types of carbosilane dendrime...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7917902/ https://www.ncbi.nlm.nih.gov/pubmed/33668463 http://dx.doi.org/10.3390/polym13040552 |
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author | Kurbatov, Andrey O. Balabaev, Nikolay K. Mazo, Mikhail A. Kramarenko, Elena Yu. |
author_facet | Kurbatov, Andrey O. Balabaev, Nikolay K. Mazo, Mikhail A. Kramarenko, Elena Yu. |
author_sort | Kurbatov, Andrey O. |
collection | PubMed |
description | We studied the conformational behavior of silicon-containing dendrimers during their adsorption onto a flat impenetrable surface by molecular dynamics (MD) simulations. Four homologous series of dendrimers from the 4th up to the 7th generations were modeled, namely, two types of carbosilane dendrimers differing by the functionality of the core Si atom and two types of siloxane dendrimers with different lengths of the spacers. Comparative analysis of the fractions of adsorbed atoms belonging to various structural layers within dendrimers as well as density profiles allowed us to elucidate not only some general trends but also the effects determined by dendrimer specificity. In particular, it was found that in contrast to the carbosilane dendrimers interacting with the adsorbing surface mainly by their peripheral layers, the siloxane dendrimers with the longer –O–Si(CH(3))(2)–O spacers expose atoms from their interior to the surface spreading out on it. These findings are important for the design of functional materials on the basis of silicon-containing dendrimers. |
format | Online Article Text |
id | pubmed-7917902 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-79179022021-03-02 Adsorption of Silicon-Containing Dendrimers: Effects of Chemical Composition, Structure, and Generation Number Kurbatov, Andrey O. Balabaev, Nikolay K. Mazo, Mikhail A. Kramarenko, Elena Yu. Polymers (Basel) Article We studied the conformational behavior of silicon-containing dendrimers during their adsorption onto a flat impenetrable surface by molecular dynamics (MD) simulations. Four homologous series of dendrimers from the 4th up to the 7th generations were modeled, namely, two types of carbosilane dendrimers differing by the functionality of the core Si atom and two types of siloxane dendrimers with different lengths of the spacers. Comparative analysis of the fractions of adsorbed atoms belonging to various structural layers within dendrimers as well as density profiles allowed us to elucidate not only some general trends but also the effects determined by dendrimer specificity. In particular, it was found that in contrast to the carbosilane dendrimers interacting with the adsorbing surface mainly by their peripheral layers, the siloxane dendrimers with the longer –O–Si(CH(3))(2)–O spacers expose atoms from their interior to the surface spreading out on it. These findings are important for the design of functional materials on the basis of silicon-containing dendrimers. MDPI 2021-02-13 /pmc/articles/PMC7917902/ /pubmed/33668463 http://dx.doi.org/10.3390/polym13040552 Text en © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Kurbatov, Andrey O. Balabaev, Nikolay K. Mazo, Mikhail A. Kramarenko, Elena Yu. Adsorption of Silicon-Containing Dendrimers: Effects of Chemical Composition, Structure, and Generation Number |
title | Adsorption of Silicon-Containing Dendrimers: Effects of Chemical Composition, Structure, and Generation Number |
title_full | Adsorption of Silicon-Containing Dendrimers: Effects of Chemical Composition, Structure, and Generation Number |
title_fullStr | Adsorption of Silicon-Containing Dendrimers: Effects of Chemical Composition, Structure, and Generation Number |
title_full_unstemmed | Adsorption of Silicon-Containing Dendrimers: Effects of Chemical Composition, Structure, and Generation Number |
title_short | Adsorption of Silicon-Containing Dendrimers: Effects of Chemical Composition, Structure, and Generation Number |
title_sort | adsorption of silicon-containing dendrimers: effects of chemical composition, structure, and generation number |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7917902/ https://www.ncbi.nlm.nih.gov/pubmed/33668463 http://dx.doi.org/10.3390/polym13040552 |
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