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Thissen, Peter
European Commission
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (8/8 displayed)
- 2024Mineral Interface Doping: Hydroxyapatite Deposited on Silicon to Trigger the Electronic Properties
- 2023Theoretical elastic constants of tobermorite enhanced with reduced graphene oxide through hydroxyl vs epoxy functionalization: A first-principles studycitations
- 2021Interactions between reduced graphene oxide with monomers of (calcium) silicate hydrates: a first-principles studycitations
- 2021CO adsorption on the calcite(10.4) surface: a combined experimental and theoretical 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
- 2018Oxidative polymerization of terthiophene and a substituted thiophene monomer in metal-organic framework thin filmscitations
- 2018Hydration of Concrete: The First Stepscitations
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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 ...