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Atomistic Insight on Effect of Silica Fume on Intermolecular Interactions between Poly(carboxylate) Superplasticizer and Calcium Ions in Concrete

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dc.contributor.author Rakhimbayev, Berik
dc.contributor.author Mukashev, Bulat
dc.contributor.author Kusherova, Parasat
dc.contributor.author Serikkanov, Abay
dc.contributor.author Kemelbekova, Ainagul
dc.contributor.author Agybayev, Kamil
dc.contributor.author Aldongarov, Anuar
dc.contributor.author Almas, Nurlan
dc.date.accessioned 2024-09-12T12:26:11Z
dc.date.available 2024-09-12T12:26:11Z
dc.date.issued 2024
dc.identifier.citation Rakhimbayev, B.; Mukashev, B.; Kusherova, P.; Serikkanov, A.; Kemelbekova, A.; Agybayev, K.; Aldongarov, A.; Almas, N. Atomistic Insight on Effect of Silica Fume on Intermolecular Interactions between Poly(carboxylate) Superplasticizer and Calcium Ions in Concrete. Nanomaterials 2024, 14, 1084. https:// 10.3390/nano14131084 ru
dc.identifier.issn 2079-4991
dc.identifier.other doi.org/10.3390/nano14131084
dc.identifier.uri http://rep.enu.kz/handle/enu/16286
dc.description.abstract 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. ru
dc.language.iso en ru
dc.publisher Nanomaterials ru
dc.relation.ispartofseries Volume 14;Issue 13
dc.subject poly(carboxylate) ru
dc.subject silica fume ru
dc.subject concrete ru
dc.subject atomistic models ru
dc.subject binding ru
dc.title Atomistic Insight on Effect of Silica Fume on Intermolecular Interactions between Poly(carboxylate) Superplasticizer and Calcium Ions in Concrete ru
dc.type Article ru


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