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Exploring thermodynamic and structural properties of carbon nanotube/thermoplastic polyurethane nanocomposites from atomistic molecular dynamics simulations

Carbon nanotubes (CNTs) and thermoplastic polyurethane (TPU) nanocomposites have emerged as promising materials for various applications in the field of nanotechnology. An understanding of the thermodynamic and structural properties is of fundamental significance in designing and fabricating CNT/TPU...

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Autores principales: Shen, Jianxiang, Li, Xue, Li, Ping, Shentu, Baoqing
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10336647/
https://www.ncbi.nlm.nih.gov/pubmed/37448641
http://dx.doi.org/10.1039/d3ra03000h
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author Shen, Jianxiang
Li, Xue
Li, Ping
Shentu, Baoqing
author_facet Shen, Jianxiang
Li, Xue
Li, Ping
Shentu, Baoqing
author_sort Shen, Jianxiang
collection PubMed
description Carbon nanotubes (CNTs) and thermoplastic polyurethane (TPU) nanocomposites have emerged as promising materials for various applications in the field of nanotechnology. An understanding of the thermodynamic and structural properties is of fundamental significance in designing and fabricating CNT/TPU nanocomposites with desired properties. To this end, this work has employed atomistic molecular dynamics (MD) simulations to study the thermal properties and interfacial characteristics of TPU composites filled with pristine or functionalized single-walled carbon nanotubes (SWNTs). Simulations reveal that the introduction of SWNTs suppresses TPU chain dynamics and favors the hydrogen bond formation induced by the wrapping of TPU chains around SWNTs, leading to an increase of glass transition temperature (T(g)) and a reduction of volumetric coefficient of thermal expansion (CTE) in the rubbery state. Compared to pristine and hydrogenated SWNTs, SWNTs featuring polar groups, such as carboxyl (–COOH), oxhydryl (–OH) and amine (–NH(2)) groups, show improved affinity for TPU molecules, suppressing polymer mobility. Analysis of SWNT/TPU binding energy and solubility parameter suggests that electrostatic interactions are responsible for such a functionalized SWNT/TPU interface enhancement. Furthermore, the amine groups exhibit the highest potential for forming hydrogen bonds with the urethane carbonyl (–C[double bond, length as m-dash]O) of TPU chains, resulting in lowest polymer mobility and highest T(g). In general, this research work could provide some guidance for material design of polymer nanocomposites and future simulations relevant to TPUs.
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spelling pubmed-103366472023-07-13 Exploring thermodynamic and structural properties of carbon nanotube/thermoplastic polyurethane nanocomposites from atomistic molecular dynamics simulations Shen, Jianxiang Li, Xue Li, Ping Shentu, Baoqing RSC Adv Chemistry Carbon nanotubes (CNTs) and thermoplastic polyurethane (TPU) nanocomposites have emerged as promising materials for various applications in the field of nanotechnology. An understanding of the thermodynamic and structural properties is of fundamental significance in designing and fabricating CNT/TPU nanocomposites with desired properties. To this end, this work has employed atomistic molecular dynamics (MD) simulations to study the thermal properties and interfacial characteristics of TPU composites filled with pristine or functionalized single-walled carbon nanotubes (SWNTs). Simulations reveal that the introduction of SWNTs suppresses TPU chain dynamics and favors the hydrogen bond formation induced by the wrapping of TPU chains around SWNTs, leading to an increase of glass transition temperature (T(g)) and a reduction of volumetric coefficient of thermal expansion (CTE) in the rubbery state. Compared to pristine and hydrogenated SWNTs, SWNTs featuring polar groups, such as carboxyl (–COOH), oxhydryl (–OH) and amine (–NH(2)) groups, show improved affinity for TPU molecules, suppressing polymer mobility. Analysis of SWNT/TPU binding energy and solubility parameter suggests that electrostatic interactions are responsible for such a functionalized SWNT/TPU interface enhancement. Furthermore, the amine groups exhibit the highest potential for forming hydrogen bonds with the urethane carbonyl (–C[double bond, length as m-dash]O) of TPU chains, resulting in lowest polymer mobility and highest T(g). In general, this research work could provide some guidance for material design of polymer nanocomposites and future simulations relevant to TPUs. The Royal Society of Chemistry 2023-07-12 /pmc/articles/PMC10336647/ /pubmed/37448641 http://dx.doi.org/10.1039/d3ra03000h Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Shen, Jianxiang
Li, Xue
Li, Ping
Shentu, Baoqing
Exploring thermodynamic and structural properties of carbon nanotube/thermoplastic polyurethane nanocomposites from atomistic molecular dynamics simulations
title Exploring thermodynamic and structural properties of carbon nanotube/thermoplastic polyurethane nanocomposites from atomistic molecular dynamics simulations
title_full Exploring thermodynamic and structural properties of carbon nanotube/thermoplastic polyurethane nanocomposites from atomistic molecular dynamics simulations
title_fullStr Exploring thermodynamic and structural properties of carbon nanotube/thermoplastic polyurethane nanocomposites from atomistic molecular dynamics simulations
title_full_unstemmed Exploring thermodynamic and structural properties of carbon nanotube/thermoplastic polyurethane nanocomposites from atomistic molecular dynamics simulations
title_short Exploring thermodynamic and structural properties of carbon nanotube/thermoplastic polyurethane nanocomposites from atomistic molecular dynamics simulations
title_sort exploring thermodynamic and structural properties of carbon nanotube/thermoplastic polyurethane nanocomposites from atomistic molecular dynamics simulations
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10336647/
https://www.ncbi.nlm.nih.gov/pubmed/37448641
http://dx.doi.org/10.1039/d3ra03000h
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