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

ABSTRACT: 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.

SUBMITTER: Wang X

PROVIDER: S-EPMC7558882 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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

Wang Xianfeng X Xie Wei W Li Taoran T Ren Jun J Zhu Jihua J Han Ningxu N Xing Feng F

Materials (Basel, Switzerland) 20200912 18

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 ...[more]

PMID: 32932664

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Project description:BackgroundWhite Portland cement is a calcium silicate material. It exhibits antibacterial properties and is biocompatible. In addition, calcium silicate-based materials are known to release calcium ions and form apatite. The purpose of this study was to develop a novel bioactive restorative resin composite with antibacterial and apatite forming properties to prevent tooth caries at the interface of teeth and restorative materials, by incorporation of hydrated calcium silicate (hCS) derived from white Portland cement.MethodsTo prepare the experimental composite resins, a 30 wt% light-curable resin matrix and 70 wt% filler, which was mixed with hCS and silanized glass powder were prepared in following concentrations: 0, 17.5, 35.0, and 52.5 wt% hCS filler. The depth of cure, flexural strength, water sorption, solubility, and antibacterial effect were tested. After immersion in artificial saliva solution for 15, 30, 60, and 90 days, ion concentration by ICP-MS and apatite formation using SEM-EDS, Raman spectroscopy and XRD from experimental specimens were analyzed.ResultsAll experimental groups showed clinically acceptable depths of cure and flexural strength for the use as the restorative composite resin. Water sorption, solubility, released Ca and Si ions increased with the addition of hCS to the experimental composite resin. Experimental groups containing hCS showed greater antibacterial effects compared with the 0 wt% hCS filler group (p < 0.05). The 52.5 wt% hCS filler group produced precipitates mainly composed of Ca and P detected as hydroxyapatite after immersion in artificial saliva solution for 30, 60, and 90 days.ConclusionsThis results show that composite resins containing hCS filler is effective in antibacterial effects. hCS has also apatite formation ability for reducing gap size of microleakage by accumulating hydroxyapatite precipitates at the restoration-tooth interface. Therefore, novel composite resin containing hCS is promising bioactive resin because of its clinically acceptable physiochemical properties, antibacterial properties, and self-sealing potential for prevention of microleakage for longer usage of restorations.

Dataset Information

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

Publications

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

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