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Molecular Dynamics Study on Mechanical Properties of Interface between Urea-Formaldehyde Resin and Calcium-Silicate-Hydrates

Microcapsule based self-healing concrete can automatically repair damage and improve the durability of concrete structures, the performance of which depends on the binding behavior between the microcapsule wall and cement matrix. However, conventional experimental methods could not provide detailed...

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Autores principales: Wang, Xianfeng, Xie, Wei, Li, Taoran, Ren, Jun, Zhu, Jihua, Han, Ningxu, Xing, Feng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7558882/
https://www.ncbi.nlm.nih.gov/pubmed/32932664
http://dx.doi.org/10.3390/ma13184054
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author Wang, Xianfeng
Xie, Wei
Li, Taoran
Ren, Jun
Zhu, Jihua
Han, Ningxu
Xing, Feng
author_facet Wang, Xianfeng
Xie, Wei
Li, Taoran
Ren, Jun
Zhu, Jihua
Han, Ningxu
Xing, Feng
author_sort Wang, Xianfeng
collection PubMed
description Microcapsule based self-healing concrete can automatically repair damage and improve the durability of concrete structures, the performance of which depends on the binding behavior between the microcapsule wall and cement matrix. However, conventional experimental methods could not provide detailed information on a microscopic level. In this paper, through molecular dynamics simulation, three composite models of Tobermorite (Tobermorite 9 Å, Tobermorite 11 Å, Tobermorite 14 Å), a mineral similar to Calcium-Silicate–Hydrate (C–S–H) gel, with the linear urea–formaldehyde (UF), the shell of the microcapsule, were established to investigate the mechanical properties and interface binding behaviour of the Tobermorite/UF composite. The results showed that the Young’s modulus, shear modulus and bulk modulus of Tobermorite/UF were lower than that of ‘pure’ Tobermorite, whereas the tensile strength and failure strain of Tobermorite/UF were higher than that of ‘pure’ Tobermorite. Moreover, through radial distribution function (RDF) analysis, the connection between Tobermorite and UF found a strong interaction between Ca, N, and O, whereas Si from Tobermorite and N from UF did not contribute to the interface binding strength. Finally, high binding energy between the Tobermorite and UF was observed. The research results should provide insights into the interface behavior between the microcapsule wall and the cement matrix.
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spelling pubmed-75588822020-10-26 Molecular Dynamics Study on Mechanical Properties of Interface between Urea-Formaldehyde Resin and Calcium-Silicate-Hydrates Wang, Xianfeng Xie, Wei Li, Taoran Ren, Jun Zhu, Jihua Han, Ningxu Xing, Feng Materials (Basel) Article Microcapsule based self-healing concrete can automatically repair damage and improve the durability of concrete structures, the performance of which depends on the binding behavior between the microcapsule wall and cement matrix. However, conventional experimental methods could not provide detailed information on a microscopic level. In this paper, through molecular dynamics simulation, three composite models of Tobermorite (Tobermorite 9 Å, Tobermorite 11 Å, Tobermorite 14 Å), a mineral similar to Calcium-Silicate–Hydrate (C–S–H) gel, with the linear urea–formaldehyde (UF), the shell of the microcapsule, were established to investigate the mechanical properties and interface binding behaviour of the Tobermorite/UF composite. The results showed that the Young’s modulus, shear modulus and bulk modulus of Tobermorite/UF were lower than that of ‘pure’ Tobermorite, whereas the tensile strength and failure strain of Tobermorite/UF were higher than that of ‘pure’ Tobermorite. Moreover, through radial distribution function (RDF) analysis, the connection between Tobermorite and UF found a strong interaction between Ca, N, and O, whereas Si from Tobermorite and N from UF did not contribute to the interface binding strength. Finally, high binding energy between the Tobermorite and UF was observed. The research results should provide insights into the interface behavior between the microcapsule wall and the cement matrix. MDPI 2020-09-12 /pmc/articles/PMC7558882/ /pubmed/32932664 http://dx.doi.org/10.3390/ma13184054 Text en © 2020 by the authors. 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 (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Wang, Xianfeng
Xie, Wei
Li, Taoran
Ren, Jun
Zhu, Jihua
Han, Ningxu
Xing, Feng
Molecular Dynamics Study on Mechanical Properties of Interface between Urea-Formaldehyde Resin and Calcium-Silicate-Hydrates
title Molecular Dynamics Study on Mechanical Properties of Interface between Urea-Formaldehyde Resin and Calcium-Silicate-Hydrates
title_full Molecular Dynamics Study on Mechanical Properties of Interface between Urea-Formaldehyde Resin and Calcium-Silicate-Hydrates
title_fullStr Molecular Dynamics Study on Mechanical Properties of Interface between Urea-Formaldehyde Resin and Calcium-Silicate-Hydrates
title_full_unstemmed Molecular Dynamics Study on Mechanical Properties of Interface between Urea-Formaldehyde Resin and Calcium-Silicate-Hydrates
title_short Molecular Dynamics Study on Mechanical Properties of Interface between Urea-Formaldehyde Resin and Calcium-Silicate-Hydrates
title_sort molecular dynamics study on mechanical properties of interface between urea-formaldehyde resin and calcium-silicate-hydrates
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7558882/
https://www.ncbi.nlm.nih.gov/pubmed/32932664
http://dx.doi.org/10.3390/ma13184054
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