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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Izadifar, Mohammadreza
European Commission
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (18/18 displayed)
- 2025Coarse-Grained Monte Carlo Simulations of Graphene-Enhanced Geopolymer Nanocomposite Nucleationcitations
- 2024Carbon nanotubes and nanohorns in geopolymers: A study on chemical, physical and mechanical propertiescitations
- 2024Atomistic Insights into Silicate Dissolution of Metakaolinite under Alkaline Conditions: Ab Initio Quantum Mechanical Investigationcitations
- 2023Finite Element Analysis of Shear Reinforcing of Reinforced Concrete Beams with Carbon Fiber Reinforced Polymer Grid-Strengthened Engineering Cementitious Compositecitations
- 2023Theoretical elastic constants of tobermorite enhanced with reduced graphene oxide through hydroxyl vs epoxy functionalization: A first-principles studycitations
- 2023Atomistic Dissolution of β-C2S Cement Clinker Crystal Surface: Part 1 Molecular Dynamics (MD) Approach
- 2023Theoretical Studies of Adsorption Reactions of Aluminosilicate Aqueous Species on Graphene-Based Nanomaterials: Implications for Geopolymer Binderscitations
- 20233D Off-Lattice Coarse-Grained Monte Carlo Simulations for Nucleation of Alkaline Aluminosilicate Gelscitations
- 2023Coarse-Grained Monte Carlo Simulations with Octree Cells for Geopolymer Nucleation at Different pH Valuescitations
- 2023Silicate Dissolution Mechanism from Metakaolinite Using Density Functional Theorycitations
- 2022Dissolution of β-C<sub>2</sub>S Cement Clinker: Part 1 Molecular Dynamics (MD) Approach for Different Crystal Facetscitations
- 2022Atomistic study of the effect of crystallographic orientation on the twinning and detwinning behavior of NiTi shape memory alloyscitations
- 2022Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approachcitations
- 2022Dissolution of Portlandite in Pure Water: Part 2 Atomistic Kinetic Monte Carlo (KMC) Approachcitations
- 2022Dissolution of β-C<sub>2</sub>S Cement Clinker: Part 2 Atomistic Kinetic Monte Carlo (KMC) Upscaling Approachcitations
- 2021Interactions between reduced graphene oxide with monomers of (calcium) silicate hydrates: a first-principles studycitations
- 2021Interactions between Reduced Graphene Oxide with Monomers of (Calcium) Silicate Hydrates: A First-Principles Studycitations
- 2019Correlation between Composition and Mechanical Properties of Calcium Silicate Hydrates Identified by Infrared Spectroscopy and Density Functional Theorycitations
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article
Theoretical elastic constants of tobermorite enhanced with reduced graphene oxide through hydroxyl vs epoxy functionalization: A first-principles study
Abstract
Graphene-based materials are considered excellent candidates to implement cementitious nanocomposites due to their mechanical properties. This paper presents a comprehensive interface interaction that ends up with computing the elastic properties for four models of the C–S–H gel, taking tobermorite 14 Å as an example, with reduced graphene oxide (rGO) to form reinforced (tobermorite) cementitious nanocomposites within the density functional theory. We found that upon relaxing the model structures, the dissociation of hydroxyl functional groups from the hydroxyl/rGO lattice occurs not only in the presence of Ca2+ ions to compensate for local charges but even when the Ca2+ charges are compensated with hydroxyl groups. In contrast, rGO/CSH interactions remained close to the initial structural models of the epoxy rGO surface. The elastic constants showed high improvements for the cementitious nanocomposite of tobermorite 14 Å with intercalated hydroxyl/rGO layers. Thus, the bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio increased up to limits set as 165, 128, 134, and 15% compared to tobermorite 14 Å, respectively. In more detail, the specific values of the elastic constants were influenced by the interface, specifically the presence of hydroxyl or epoxy groups as well as how the charges of the Ca2+ ions were compensated. These findings are of interest for the design of future experiments that will help to engineer better rGO/cement composites. ; This research was fully funded by Karlsruhe House of Young Science (KHYS) and Deutsche Forschungsgemeinschaft (DFG) with the project number of 446266595. A.A. and J.S.D. also acknowledge funding from the Spanish Ministry of Science and Innovation (grants nos. PID2019-105488GB-I00, PCI2019-103657 grant, PID2022-139230NB-I00, and TED2021-132074B-C32), the Gobierno Vasco UPV/EHU (project no. IT-1569-22), the European Commission NRG-STORAGE project (GA 870114), MIRACLE project (GA 964450), and NaturSea-PV (GA 101084348). Research conducted in the scope of the ...