ArticleNanomaterials (Basel, Switzerland)2021
Interactions between Reduced Graphene Oxide with Monomers of (Calcium) Silicate Hydrates: A First-Principles Study.
Article in Nanomaterials (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed, 37 citations in OpenAlex.
- First-principles study on the interaction between Gr/GO and C-S-H gel units.Journal of molecular modeling · 2026Article
- Elastic and Electronic Properties of Alkali Charge-Balanced Calcium Aluminosilicate Hydrate Nanocomposites: A First-Principles Study.ACS omega · 2026Article
- Pine Sawmill Waste-Derived Graphene Derivatives for Cementitious Composites.ACS applied engineering materials · 2026Article
- Magnesium-Calcium Exchange-Driven Elastic Properties of Alkali Charge-Balanced Aluminosilicate-Graphene Nanocomposites.Nanomaterials (Basel, Switzerland) · 2026Article
- Molecular dynamics study on the properties of graphene oxide-modified CSH with freeze-thaw cycling.Journal of molecular modeling · 2026Article
- Insights on the Bonding Mechanism, Electronic and Optical Properties of Diamond Nanothread-Polymer and Cement-Boron Nitride Nanotube Composites.Molecules (Basel, Switzerland) · 2024Article
- Atomistic Insights into Silicate Dissolution of Metakaolinite under Alkaline Conditions:Langmuir : the ACS journal of surfaces and colloids · 2024Article
- Silicate Dissolution Mechanism from Metakaolinite Using Density Functional Theory.Nanomaterials (Basel, Switzerland) · 2023Article
- 3D Off-Lattice Coarse-Grained Monte Carlo Simulations for Nucleation of Alkaline Aluminosilicate Gels.Materials (Basel, Switzerland) · 2023Article
- Probing the Influence of Surface Chemical Functionalization on Graphene Nanoplatelets-Epoxy Interfacial Shear Strength Using Molecular Dynamics.Nanomaterials (Basel, Switzerland) · 2023Article
- Improvements in the Engineering Properties of Cementitious Composites Using Nano-Sized Cement and Nano-Sized Additives.Materials (Basel, Switzerland) · 2022Article
- Dissolution of β-CMaterials (Basel, Switzerland) · 2022Article
- Dissolution of β-CMaterials (Basel, Switzerland) · 2022Article
- Dissolution of Portlandite in Pure Water: Part 2 Atomistic Kinetic Monte Carlo (KMC) Approach.Materials (Basel, Switzerland) · 2022Article
- Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach.Materials (Basel, Switzerland) · 2022Article
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Authors and funding
4 authors at 2 institutions in 2 countries.
Funding
Abstract
Graphene is a two-dimensional material, with exceptional mechanical, electrical, and thermal properties. Graphene-based materials are, therefore, excellent candidates for use in nanocomposites. We investigated reduced graphene oxide (rGO), which is produced easily by oxidizing and exfoliating graphite in calcium silicate hydrate (CSHs) composites, for use in cementitious materials. The density functional theory was used to study the binding of moieties, on the rGO surface (e.g., hydroxyl-OH/rGO and epoxide/rGO groups), to CSH units, such as silicate tetrahedra, calcium ions, and OH groups. The simulations indicate complex interactions between OH/rGO and silicate tetrahedra, involving condensation reactions and selective repairing of the rGO lattice to reform pristine graphene. The condensation reactions even occurred in the presence of calcium ions and hydroxyl groups. In contrast, rGO/CSH interactions remained close to the initial structural models of the epoxy rGO surface. The simulations indicate that specific CSHs, containing rGO with different interfacial topologies, can be manufactured using coatings of either epoxide or hydroxyl groups. The results fill a knowledge gap, by establishing a connection between the chemical compositions of CSH units and rGO, and confirm that a wet chemical method can be used to produce pristine graphene by removing hydroxyl defects from rGO.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.