| People | Locations | Statistics |
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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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Ukrainczyk, Neven
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (52/52 displayed)
- 2025Reactive transport modeling of acetic acid-induced degradation in portland cement paste
- 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
- 2024Environmental benchmarks for the European cement industrycitations
- 2024Modeling SAOS Yield Stress of Cement Suspensions: Microstructure-Based Computational Approach
- 2024Reactive transport modeling of acetic acid-induced degradation in portland cement paste
- 2024From quarry to carbon sink: process-based LCA modelling of lime-based construction materials for net-zero and carbon-negative transformationcitations
- 2024Atomistic Insights into Silicate Dissolution of Metakaolinite under Alkaline Conditions: Ab Initio Quantum Mechanical Investigationcitations
- 2024Impact of Superplasticizers on the Performance of Low-Grade Limestone-Based Cement Mixes
- 2024Cradle-to-grave environmental and economic sustainability of lime-based plasters manufactured with upcycled materialscitations
- 2024Pozzolanic Metakaolin Reactions: Stoichiometric and Kinetic Modelingcitations
- 2024Pozzolanic metakaolin reactivity: Time-dependent influence of calcium hydroxide, alkali hydroxides, and sulfatescitations
- 2024Electrical conductivity of geopolymer-graphite composites: Percolation, mesostructure and analytical modelingcitations
- 2023Early metakaolin reactions in pozzolanic R3-test: calorimetry baseline correction of initial temperature jump due to ex-situ mixingcitations
- 2023Finite Element Analysis of Shear Reinforcing of Reinforced Concrete Beams with Carbon Fiber Reinforced Polymer Grid-Strengthened Engineering Cementitious Compositecitations
- 2023How to improve the cradle-to-gate environmental and economic sustainability in lime-based construction materials? Answers from a real-life case-studycitations
- 2023Effect of Carbon Nanomaterials on the Microstructural and Mechanical Properties of Geopolymer Binders
- 2023Calibration of Tang’s Model for Concentration Dependence of Diffusion in Cementitious Materials
- 2023Corrosion Resistance of Calcium Aluminate Cements in Sewer Environmentscitations
- 2023Pozzolanic Reactions of Metakaolin with Calcium Hydroxide: Review on Hydrate Phase Formations and Effect of Alkali Hydroxides, Carbonates and Sulfatescitations
- 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
- 2023R3-Test for Pozzolanic Reactivity: Experimental Issues and Practical Recommendations for Hydration Stoppage with Isopropanolcitations
- 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
- 2022Enhanced Metakaolin Reactivity in Blended Cement with Additional Calcium Hydroxidecitations
- 2022Thermodynamic Modeling and Experimental Validation of Acetic Acid Attack on Hardened Cement Paste: Effect of Silica Fumecitations
- 2022Bond Behavior of a Bio-Aggregate Embedded in Cement-Based Matrixcitations
- 2022Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approachcitations
- 2022Acid resistance of alkali-activated materials: recent advances and research needscitations
- 2022Dissolution of Portlandite in Pure Water: Part 2 Atomistic Kinetic Monte Carlo (KMC) Approachcitations
- 2022A phase-field approach for portlandite carbonation and application to self-healing cementitious materialscitations
- 2022Dissolution of β-C<sub>2</sub>S Cement Clinker: Part 2 Atomistic Kinetic Monte Carlo (KMC) Upscaling Approachcitations
- 2021A Mass Balance Approach for Thermogravimetric Analysis in Pozzolanic Reactivity R<sup>3</sup> Test and Effect of Drying Methodscitations
- 2021Effect of microcrystalline cellulose on geopolymer and Portland cement pastes mechanical performancecitations
- 2021Cu- and Zn-doped alkali activated mortar – Properties and durability in (bio)chemically aggressive wastewater environmentscitations
- 2021Effect of Silica Fume on Metakaolin Geopolymers’ Sulfuric Acid Resistancecitations
- 2021Numerical Phase-Field Model Validation for Dissolution of Mineralscitations
- 2020Modeling SAOS Yield Stress of Cement Suspensions: Microstructure-Based Computational Approachcitations
- 2020Evaluation of Sulfuric Acid-Induced Degradation of Potassium Silicate Activated Metakaolin Geopolymers by Semi-Quantitative SEM-EDX Analysiscitations
- 2020Influence of Micro-Pore Connectivity and Micro-Fractures on Calcium Leaching of Cement Pastes—A Coupled Simulation Approachcitations
- 2020Long-term in situ performance of geopolymer, calcium aluminate and Portland cement-based materials exposed to microbially induced acid corrosioncitations
- 2019Reactivity and Microstructure of Metakaolin Based Geopolymers: Effect of Fly Ash and Liquid/Solid Contentscitations
- 2019Relating Ettringite Formation and Rheological Changes during the Initial Cement Hydration: A Comparative Study Applying XRD Analysis, Rheological Measurements and Modelingcitations
- 2019Geopolymer, Calcium Aluminate, and Portland Cement-Based Mortars: Comparing Degradation Using Acetic Acidcitations
- 2018Advances in concrete materials for sewer systems affected by microbial induced concrete corrosioncitations
- 2018Microbial induced acid corrosion from a field perspective-Advances in process understanding and construction material developmentcitations
- 2018MICROBIAL INDUCED ACID CORROSION FROM A FIELD PERSPECTIVE – ADVANCES IN PROCESS UNDERSTANDING AND CONSTRUCTION MATERIAL DEVELOPMENT
- 2016Modelling Mineral Foam Morphology Dynamics for Stability and Insulation Properties
Places of action
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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 ...