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Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics
The mechanical stability of nanothin free-standing films made of melted polyethylene chains was predicted via molecular dynamics simulations in the range of 373.15–673.15 K. The predicted critical thickness, [Formula: see text] , increased with the square of the temperature, T, with additional chain...
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/PMC8538407/ https://www.ncbi.nlm.nih.gov/pubmed/34685274 http://dx.doi.org/10.3390/polym13203515 |
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author | González-Mijangos, José Antonio Lima, Enrique Guerra-González, Roberto Ramírez-Zavaleta, Fernando Iguazú Rivera, José Luis |
author_facet | González-Mijangos, José Antonio Lima, Enrique Guerra-González, Roberto Ramírez-Zavaleta, Fernando Iguazú Rivera, José Luis |
author_sort | González-Mijangos, José Antonio |
collection | PubMed |
description | The mechanical stability of nanothin free-standing films made of melted polyethylene chains was predicted via molecular dynamics simulations in the range of 373.15–673.15 K. The predicted critical thickness, [Formula: see text] , increased with the square of the temperature, T, with additional chains needed as T increased. From T = 373.15 K up to the thermal limit of stability for polyethylene, [Formula: see text] values were in the range of nanothin thicknesses (3.42–5.63 nm), which approximately corresponds to 44–55 chains per 100 nm(2). The density at the center of the layer and the interfacial properties studied (density profiles, interfacial thickness, and radius of gyration) showed independence from the film thickness at the same T. The polyethylene layer at its [Formula: see text] showed a lower melting T (<373.15 K) than bulk polyethylene. |
format | Online Article Text |
id | pubmed-8538407 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-85384072021-10-24 Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics González-Mijangos, José Antonio Lima, Enrique Guerra-González, Roberto Ramírez-Zavaleta, Fernando Iguazú Rivera, José Luis Polymers (Basel) Article The mechanical stability of nanothin free-standing films made of melted polyethylene chains was predicted via molecular dynamics simulations in the range of 373.15–673.15 K. The predicted critical thickness, [Formula: see text] , increased with the square of the temperature, T, with additional chains needed as T increased. From T = 373.15 K up to the thermal limit of stability for polyethylene, [Formula: see text] values were in the range of nanothin thicknesses (3.42–5.63 nm), which approximately corresponds to 44–55 chains per 100 nm(2). The density at the center of the layer and the interfacial properties studied (density profiles, interfacial thickness, and radius of gyration) showed independence from the film thickness at the same T. The polyethylene layer at its [Formula: see text] showed a lower melting T (<373.15 K) than bulk polyethylene. MDPI 2021-10-13 /pmc/articles/PMC8538407/ /pubmed/34685274 http://dx.doi.org/10.3390/polym13203515 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/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 (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article González-Mijangos, José Antonio Lima, Enrique Guerra-González, Roberto Ramírez-Zavaleta, Fernando Iguazú Rivera, José Luis Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics |
title | Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics |
title_full | Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics |
title_fullStr | Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics |
title_full_unstemmed | Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics |
title_short | Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics |
title_sort | critical thickness of free-standing nanothin films made of melted polyethylene chains via molecular dynamics |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8538407/ https://www.ncbi.nlm.nih.gov/pubmed/34685274 http://dx.doi.org/10.3390/polym13203515 |
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