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Performance Evaluation of Nonacosan-10-ol-Based Polyethylene Packaging Material Using Molecular Dynamics Simulations

Packaging material has a significant role in maintaining or altering the shelf life of different products. Polymer materials are extensively used as packaging materials for different perishable and non-perishable products both during transportation and storage. This article aims at developing a new...

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Autores principales: Madhuranthakam, Chandra Mouli R., Pandiyan, Sudharsan, Penlidis, Alexander
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9100091/
https://www.ncbi.nlm.nih.gov/pubmed/35566946
http://dx.doi.org/10.3390/polym14091779
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author Madhuranthakam, Chandra Mouli R.
Pandiyan, Sudharsan
Penlidis, Alexander
author_facet Madhuranthakam, Chandra Mouli R.
Pandiyan, Sudharsan
Penlidis, Alexander
author_sort Madhuranthakam, Chandra Mouli R.
collection PubMed
description Packaging material has a significant role in maintaining or altering the shelf life of different products. Polymer materials are extensively used as packaging materials for different perishable and non-perishable products both during transportation and storage. This article aims at developing a new polymer composite which can be used as packaging material. This new composite addresses the challenge of controlling oxygen diffusion rates during the storage of perishable goods such as vegetables, meat and produce, etc. The proposed new composite primarily consists of nonacosan-10-ol and polyethylene. Molecular dynamics simulations (MDS) are performed by mixing 5.2%, 17.1%, 29.2%, 40.8% and 45.2% (wt/wt) of nonacosan-10-ol to amorphous polyethylene. Mechanical properties such as Young’s modulus/glass transition temperature, and gas transport properties such as diffusion coefficient and diffusion volume are estimated from the MDS and diffusion related simulations consisting of different oxygen concentrations in polyethylene-alone system and polyethylene- nonacosan-10-ol blends. The impact of adding different weight percent of nonacosan-10-ol to polyethylene is quantitatively assessed and optimal composition of the proposed additive is suggested corresponding to minimal oxygen diffusion rate, high elastic modulus and good thermal stability.
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spelling pubmed-91000912022-05-14 Performance Evaluation of Nonacosan-10-ol-Based Polyethylene Packaging Material Using Molecular Dynamics Simulations Madhuranthakam, Chandra Mouli R. Pandiyan, Sudharsan Penlidis, Alexander Polymers (Basel) Article Packaging material has a significant role in maintaining or altering the shelf life of different products. Polymer materials are extensively used as packaging materials for different perishable and non-perishable products both during transportation and storage. This article aims at developing a new polymer composite which can be used as packaging material. This new composite addresses the challenge of controlling oxygen diffusion rates during the storage of perishable goods such as vegetables, meat and produce, etc. The proposed new composite primarily consists of nonacosan-10-ol and polyethylene. Molecular dynamics simulations (MDS) are performed by mixing 5.2%, 17.1%, 29.2%, 40.8% and 45.2% (wt/wt) of nonacosan-10-ol to amorphous polyethylene. Mechanical properties such as Young’s modulus/glass transition temperature, and gas transport properties such as diffusion coefficient and diffusion volume are estimated from the MDS and diffusion related simulations consisting of different oxygen concentrations in polyethylene-alone system and polyethylene- nonacosan-10-ol blends. The impact of adding different weight percent of nonacosan-10-ol to polyethylene is quantitatively assessed and optimal composition of the proposed additive is suggested corresponding to minimal oxygen diffusion rate, high elastic modulus and good thermal stability. MDPI 2022-04-27 /pmc/articles/PMC9100091/ /pubmed/35566946 http://dx.doi.org/10.3390/polym14091779 Text en © 2022 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
Madhuranthakam, Chandra Mouli R.
Pandiyan, Sudharsan
Penlidis, Alexander
Performance Evaluation of Nonacosan-10-ol-Based Polyethylene Packaging Material Using Molecular Dynamics Simulations
title Performance Evaluation of Nonacosan-10-ol-Based Polyethylene Packaging Material Using Molecular Dynamics Simulations
title_full Performance Evaluation of Nonacosan-10-ol-Based Polyethylene Packaging Material Using Molecular Dynamics Simulations
title_fullStr Performance Evaluation of Nonacosan-10-ol-Based Polyethylene Packaging Material Using Molecular Dynamics Simulations
title_full_unstemmed Performance Evaluation of Nonacosan-10-ol-Based Polyethylene Packaging Material Using Molecular Dynamics Simulations
title_short Performance Evaluation of Nonacosan-10-ol-Based Polyethylene Packaging Material Using Molecular Dynamics Simulations
title_sort performance evaluation of nonacosan-10-ol-based polyethylene packaging material using molecular dynamics simulations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9100091/
https://www.ncbi.nlm.nih.gov/pubmed/35566946
http://dx.doi.org/10.3390/polym14091779
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