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• W3095414988 startingPage "106266" @default.
• W3095414988 abstract "Arguably the most ubiquitous construction material in modern civilization, concrete is enabling the development of megacities around the globe together with increasing living standards in developing nations. However, the exact formation mechanisms of the strength-giving calcium-rich gels remain a topic of debate. Using density functional modeling, we simulate the fundamental solution-based building blocks of cement hydrates (calcium ions and silicate and aluminate monomers) and their propensity to form pair-wise complexes with bonding environments characteristic of those found in calcium-silicate-hydrate, calcium-alumino-silicate-hydrate and sodium-containing calcium-alumino-silicate-hydrate gels, as assessed from Gibbs free energies of chemical reactions. By accurately simulating the high pH pore solution chemistry in Portland cements and related systems, along with discrete solvation of the species, we hypothesize potential early age formation routes of the gels and discuss limitations and future work associated with this approach." @default.
• W3095414988 created "2020-11-09" @default.
• W3095414988 creator A5008282591 @default.
• W3095414988 creator A5041830746 @default.
• W3095414988 date "2021-01-01" @default.
• W3095414988 modified "2023-10-14" @default.
• W3095414988 title "Modeling of aqueous species interaction energies prior to nucleation in cement-based gel systems" @default.
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• W3095414988 doi "https://doi.org/10.1016/j.cemconres.2020.106266" @default.
• W3095414988 hasPublicationYear "2021" @default.
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