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Mechanism Analysis of Ethanol Production from Cellulosic Insulating Paper Based on Reaction Molecular Dynamics

The paper/oil system is the main component of transformer insulation. Indicator plays a vital role in assessing the aging condition of local hot spots of transformer insulation paper. The cellulosic insulating paper is mainly composed of cellobiose. This study uses the molecular dynamics method base...

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Detalles Bibliográficos
Autores principales: Fan, Yufan, Li, Yi, Zhang, Yiyi, Shi, Keshuo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9695054/
https://www.ncbi.nlm.nih.gov/pubmed/36433045
http://dx.doi.org/10.3390/polym14224918
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author Fan, Yufan
Li, Yi
Zhang, Yiyi
Shi, Keshuo
author_facet Fan, Yufan
Li, Yi
Zhang, Yiyi
Shi, Keshuo
author_sort Fan, Yufan
collection PubMed
description The paper/oil system is the main component of transformer insulation. Indicator plays a vital role in assessing the aging condition of local hot spots of transformer insulation paper. The cellulosic insulating paper is mainly composed of cellobiose. This study uses the molecular dynamics method based on reactive force field (ReaxFF) to pyrolyze the insulating paper. Various production paths of ethanol were studied at the atomic level through ReaxFF simulations. A model consisting of 40 cellobioses was established for repeated simulation at 500 K–3000 K. Besides, to explore the relationship between the intermediate products and ethanol, the combination model of intermediate products (levoglucosan, acetaldehyde, 2,2-dihydroxyacetaldehyde) was established for repeated simulation. The simulation results showed that the increase in temperature can accelerate the production of ethanol from insulating paper and its pyrolysis intermediate products, which matched the related experimental results. This study can provide an effective reference for the use of ethanol as an indicator to assess the aging condition of the local hot spots of transformers.
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spelling pubmed-96950542022-11-26 Mechanism Analysis of Ethanol Production from Cellulosic Insulating Paper Based on Reaction Molecular Dynamics Fan, Yufan Li, Yi Zhang, Yiyi Shi, Keshuo Polymers (Basel) Article The paper/oil system is the main component of transformer insulation. Indicator plays a vital role in assessing the aging condition of local hot spots of transformer insulation paper. The cellulosic insulating paper is mainly composed of cellobiose. This study uses the molecular dynamics method based on reactive force field (ReaxFF) to pyrolyze the insulating paper. Various production paths of ethanol were studied at the atomic level through ReaxFF simulations. A model consisting of 40 cellobioses was established for repeated simulation at 500 K–3000 K. Besides, to explore the relationship between the intermediate products and ethanol, the combination model of intermediate products (levoglucosan, acetaldehyde, 2,2-dihydroxyacetaldehyde) was established for repeated simulation. The simulation results showed that the increase in temperature can accelerate the production of ethanol from insulating paper and its pyrolysis intermediate products, which matched the related experimental results. This study can provide an effective reference for the use of ethanol as an indicator to assess the aging condition of the local hot spots of transformers. MDPI 2022-11-14 /pmc/articles/PMC9695054/ /pubmed/36433045 http://dx.doi.org/10.3390/polym14224918 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
Fan, Yufan
Li, Yi
Zhang, Yiyi
Shi, Keshuo
Mechanism Analysis of Ethanol Production from Cellulosic Insulating Paper Based on Reaction Molecular Dynamics
title Mechanism Analysis of Ethanol Production from Cellulosic Insulating Paper Based on Reaction Molecular Dynamics
title_full Mechanism Analysis of Ethanol Production from Cellulosic Insulating Paper Based on Reaction Molecular Dynamics
title_fullStr Mechanism Analysis of Ethanol Production from Cellulosic Insulating Paper Based on Reaction Molecular Dynamics
title_full_unstemmed Mechanism Analysis of Ethanol Production from Cellulosic Insulating Paper Based on Reaction Molecular Dynamics
title_short Mechanism Analysis of Ethanol Production from Cellulosic Insulating Paper Based on Reaction Molecular Dynamics
title_sort mechanism analysis of ethanol production from cellulosic insulating paper based on reaction molecular dynamics
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9695054/
https://www.ncbi.nlm.nih.gov/pubmed/36433045
http://dx.doi.org/10.3390/polym14224918
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