| Autor: |
Berik Rakhimbayev, Bulat Mukashev, Parasat Kusherova, Abay Serikkanov, Ainagul Kemelbekova, Kamil Agybayev, Anuar Aldongarov, Nurlan Almas |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Nanomaterials, Vol 14, Iss 13, p 1084 (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2079-4991 |
| DOI: |
10.3390/nano14131084 |
| Popis: |
Understanding how poly(carboxylate)s of chemical admixtures interact with calcium ions in cement pore solutions in the presence of silica fume is fundamental to developing better chemical admixtures for concrete production. In this work, the intermolecular interactions of calcium ions with a poly(carboxylate) superplasticizer type of chemical admixture was investigated via classical all-atom molecular dynamics (MD) simulations and Density Functional Theory (DFT) calculation methods in the presence of silica fume. The classical all-atom MD simulation and DFT calculation results indicate that calcium ions are interacting with oxygen atoms of the carboxylate group of PCE. The better interaction energy could mean an improved adsorption of the PCE segment with calcium ions. In this regard, it can be noted that the ester-based PCE segment could have a better adsorption onto calcium ions in comparison with the ether-based PCE segment. Moreover, the presence of silicon dioxide could improve the adsorption of the PCE segment onto calcium ions. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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