Comprehension of the role of created hydrogen bonds and adsorption energy in polyamide-nanosilica- Keggin hybrid/ water on enhancement of concrete compressive strength: DFT calculations and experimental investigations
| Autor: | Ali Morsali, Sepehr Sharifi, Amir Mohammad Mozhdehi, Ahmad Ganjali, Fatemeh F. Bamoharram, Amir Hossein Sharifi |
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| Rok vydání: | 2020 |
| Předmět: |
Absorption of water
Materials science Hydrogen bond 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials Adsorption Compressive strength Chemical engineering Polyamide Materials Chemistry Physical and Theoretical Chemistry Deformation (engineering) 0210 nano-technology Spectroscopy Adsorption energy |
| Zdroj: | Journal of Molecular Liquids. 297:111912 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2019.111912 |
| Popis: | Despite the fact that additives ameliorate the concrete compressive strength, details about how they interact together on the surface at molecular scale have remained unknown. Our objective is incorporating nanosilica-polyamide(NP), polyamide-Keggin(PK), nanosilica-keggin(NK), and nanosilica-polyamide-Keggin(NPK) into concrete to investigate DFT calculations for clarifying the surface and interface interactions accompanied by experimental investigations. Adsorption, interaction, and deformation energies for optimized geometries of NP, PK, NK, and NPK investigated using DFT calculations. The optimized structure on NPK demonstrated that stronger and more hydrogen bonds formed on the surface. The adsorption(interaction) energy of NPK was more negative than those of NK, PK and NP. Therefore, utilizing NPK made the system considerably stable and increased the adsorption amount. In the experimental section, concrete cubes (150 × 150 × 150 mm) containing 1–5% of NP, PK, NK, and NPK examined. The 7-day and 28-day compressive strength, and 30-min, 24-h and 72-h water absorption obtained. The results illustrated an increase up to 38.6% in concrete compressive strength which was belonged to NPK, and it also consistent with the DFT calculations. The same sequence observed for adsorptions, interactions and deformation energies. They also showed an increase in compressive strength as a function of the hydrogen bonds on the additives surface. This study, will open up new possibilities for using these materials in concrete technology to produce stronger concretes would result in environmental advantages along with application in key concrete elements using in field of civil engineering. |
| Databáze: | OpenAIRE |
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