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Molecular Dynamics Simulations of Cellulose and Dialcohol Cellulose under Dry and Moist Conditions
[Image: see text] The development of wood-based thermoplastic polymers that can replace synthetic plastics is of high environmental importance, and previous studies have indicated that cellulose-rich fiber containing dialcohol cellulose (ring-opened cellulose) is a very promising candidate material....
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10265663/ https://www.ncbi.nlm.nih.gov/pubmed/37166024 http://dx.doi.org/10.1021/acs.biomac.3c00156 |
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author | Elf, Patric Özeren, Hüsamettin Deniz Larsson, Per A. Larsson, Anette Wågberg, Lars Nilsson, Robin Chaiyupatham, Poppy Thanaporn Hedenqvist, Mikael S. Nilsson, Fritjof |
author_facet | Elf, Patric Özeren, Hüsamettin Deniz Larsson, Per A. Larsson, Anette Wågberg, Lars Nilsson, Robin Chaiyupatham, Poppy Thanaporn Hedenqvist, Mikael S. Nilsson, Fritjof |
author_sort | Elf, Patric |
collection | PubMed |
description | [Image: see text] The development of wood-based thermoplastic polymers that can replace synthetic plastics is of high environmental importance, and previous studies have indicated that cellulose-rich fiber containing dialcohol cellulose (ring-opened cellulose) is a very promising candidate material. In this study, molecular dynamics simulations, complemented with experiments, were used to investigate how and why the degree of ring opening influences the properties of dialcohol cellulose, and how temperature and presence of water affect the material properties. Mechanical tensile properties, diffusion/mobility-related properties, densities, glass-transition temperatures, potential energies, hydrogen bonds, and free volumes were simulated for amorphous cellulosic materials with 0–100% ring opening, at ambient and high (150 °C) temperatures, with and without water. The simulations showed that the impact of ring openings, with respect to providing molecular mobility, was higher at high temperatures. This was also observed experimentally. Hence, the ring opening had the strongest beneficial effect on “processability” (reduced stiffness and strength) above the glass-transition temperature and in wet conditions. It also had the effect of lowering the glass-transition temperature. The results here showed that molecular dynamics is a valuable tool in the development of wood-based materials with optimal thermoplastic properties. |
format | Online Article Text |
id | pubmed-10265663 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-102656632023-06-15 Molecular Dynamics Simulations of Cellulose and Dialcohol Cellulose under Dry and Moist Conditions Elf, Patric Özeren, Hüsamettin Deniz Larsson, Per A. Larsson, Anette Wågberg, Lars Nilsson, Robin Chaiyupatham, Poppy Thanaporn Hedenqvist, Mikael S. Nilsson, Fritjof Biomacromolecules [Image: see text] The development of wood-based thermoplastic polymers that can replace synthetic plastics is of high environmental importance, and previous studies have indicated that cellulose-rich fiber containing dialcohol cellulose (ring-opened cellulose) is a very promising candidate material. In this study, molecular dynamics simulations, complemented with experiments, were used to investigate how and why the degree of ring opening influences the properties of dialcohol cellulose, and how temperature and presence of water affect the material properties. Mechanical tensile properties, diffusion/mobility-related properties, densities, glass-transition temperatures, potential energies, hydrogen bonds, and free volumes were simulated for amorphous cellulosic materials with 0–100% ring opening, at ambient and high (150 °C) temperatures, with and without water. The simulations showed that the impact of ring openings, with respect to providing molecular mobility, was higher at high temperatures. This was also observed experimentally. Hence, the ring opening had the strongest beneficial effect on “processability” (reduced stiffness and strength) above the glass-transition temperature and in wet conditions. It also had the effect of lowering the glass-transition temperature. The results here showed that molecular dynamics is a valuable tool in the development of wood-based materials with optimal thermoplastic properties. American Chemical Society 2023-05-11 /pmc/articles/PMC10265663/ /pubmed/37166024 http://dx.doi.org/10.1021/acs.biomac.3c00156 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Elf, Patric Özeren, Hüsamettin Deniz Larsson, Per A. Larsson, Anette Wågberg, Lars Nilsson, Robin Chaiyupatham, Poppy Thanaporn Hedenqvist, Mikael S. Nilsson, Fritjof Molecular Dynamics Simulations of Cellulose and Dialcohol Cellulose under Dry and Moist Conditions |
title | Molecular Dynamics
Simulations of Cellulose and Dialcohol
Cellulose under Dry and Moist Conditions |
title_full | Molecular Dynamics
Simulations of Cellulose and Dialcohol
Cellulose under Dry and Moist Conditions |
title_fullStr | Molecular Dynamics
Simulations of Cellulose and Dialcohol
Cellulose under Dry and Moist Conditions |
title_full_unstemmed | Molecular Dynamics
Simulations of Cellulose and Dialcohol
Cellulose under Dry and Moist Conditions |
title_short | Molecular Dynamics
Simulations of Cellulose and Dialcohol
Cellulose under Dry and Moist Conditions |
title_sort | molecular dynamics
simulations of cellulose and dialcohol
cellulose under dry and moist conditions |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10265663/ https://www.ncbi.nlm.nih.gov/pubmed/37166024 http://dx.doi.org/10.1021/acs.biomac.3c00156 |
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