In recent years, the addition of carbon nanotubes to construction materials has attracted considerable interest, due to the improvement of mechanical, electrical, and thermal properties of cement. The incorporation of carbon nanotubes into a cement matrix causes an increase of several mechanical properties of up to 170% even with low carbon nanotubes concentrations. The objective of this study is to analyze the influence of the type of functionalization and number of walls of carbon nanotubes on the interaction between these nanostructures and a cement surface and thus, on the improvement of their mechanical properties. Thus, single-walled and double-walled carbon nanotubes were used to investigate the influence of the number of walls. The effect of carbon nanotube functionalization was studied using carbon nanotubes functionalized with carboxyl and carboxylate groups. The experimental results demonstrate that the incorporation of carbon nanotubes into the cement matrix improves the mechanical properties of the resulting material. Functionalized carbon nanotubes perform better than pristine carbon nanotubes. Electrostatic attractions play a central role in establishing strong interactions between the carbon nanotubes and the cement surface. The presence of neutral polar groups on the carbon nanotube surface also improves this interaction. The number of walls seems to be less important. GRAPHICAL ABSTRACT

The main objective of this study is to create a rigorous computer model of carbon nanotube composites to predict their mechanical properties before they are manufactured and to reduce the number of physical tests. A detailed comparison between experimental and computational results of a cement-based composite is made to match data and find the most significant parameters. It is also shown how the properties of the nanotubes (Young’s modulus, aspect ratio, quantity, directionality, clustering) and the cement (Young’s modulus) affect the composite properties. This paper tries to focus on the problem of modeling carbon nanotube composites computationally, and further study proposals are given.

Over the last few years, the addition of small amounts of carbon nanotubes (CNTs) to construction materials has become of great interest, since it enhances some of the mechanical, electrical and thermal properties of the cement. In this sense, single-walled and multi-walled carbon nanotubes (SWCNTs and MWCNTs, respectively) can be incorporated into cement to achieve the above-mentioned improved features. Thus, the current study presents the results of the addition of SWCNTs and MWCNTs on the microstructure and the physical properties of the cement paste. Density was measured through He pycnometry and the mass change was studied by thermogravimetric analysis (TGA). The microstructure and the phases were analyzed using scanning electron microscopy (SEM) and X-ray diffraction (XRD). Finally, the electrical conductivity for different CNT concentrations was measured, and an exponential increase of the conductivity with concentration was observed. This last result opens the possibility for these materials to be used in a high variety of fields, such as space intelligent systems with novel electrical and electronic applications.

Concrete is well known for its compression resistance, making it suitable for any kind of construction. Several research studies show that the addition of carbon nanostructures to concrete allows for construction materials with both a higher resistance and durability, while having less porosity. Among the mentioned nanostructures are carbon nanotubes (CNTs), which consist of long cylindrical molecules with a nanoscale diameter. In this work, molecular dynamics (MD) simulations have been carried out, to study the effect of pristine or carboxyl functionalized CNTs inserted into a tobermorite crystal on the mechanical properties (elastic modulus and interfacial shear strength) of the resulting composites. The results show that the addition of the nanostructure to the tobermorite crystal increases the elastic modulus and the interfacial shear strength, observing a positive relation between the mechanical properties and the atomic interactions established between the tobermorite crystal and the CNT surface. In addition, functionalized CNTs present enhanced mechanical properties.

This study explores the potential of carbon nanotubes (CNTs) to enhance cement mechanical properties, aiming to develop more sustainable materials and reduce the industry’s carbon footprint. Using molecular dynamics (MDs) simulations, the effect of pristine and carboxyl-functionalized single-walled CNT incorporation on the mechanical properties of 11 Å tobermorite, a model for calcium–silicate–hydrate (CSH), was analyzed. The results demonstrated a significant increase in the elastic modulus (E) of the composite, with CNT content directly influencing this enhancement. Specifically, E increased from 77.05 GPa to 81.93 GPa upon the incorporation of pristine CNTs and further increased to 97.87 GPa with the introduction of carboxyl-functionalized CNTs. Composites containing functionalized CNTs exhibited a more pronounced increase in E, as the carboxyl groups formed hydrogen bonds with the tobermorite structure, thereby reinforcing interactions and improving mechanical properties. Thus, increasing functionalization allows for lower reinforcement content, reducing costs and CNT aggregation, as observed in experimental studies. These findings underscore the potential of functionalized CNTs to strengthen cementitious materials, offering an alternative to traditional additives. This approach could contribute to reducing the carbon emissions associated with cement production, thereby supporting the development of more sustainable and environmentally friendly cement alternatives.

Carbon nanotubes (CNTs) are nanometer-sized structures that can be used to reinforce cement matrices. The extent to which the mechanical properties are improved depends on the interfacial characteristics of the resulting materials, that is, on the interactions established between the CNTs and the cement. The experimental characterization of these interfaces is still impeded by technical limitations. The use of simulation methods has a great potential to give information about systems lacking experimental information. In this work, molecular dynamics (MD) and molecular mechanics (MM) were used in conjunction with finite element simulations to study the interfacial shear strength (ISS) of a structure formed by a pristine single-walled CNT (SWCNT) inserted in a tobermorite crystal. The results show that, for a constant SWCNT length, ISS values increase when the SWCNT radius increases, while for a constant SWCNT radius, shorter lengths enhance ISS values.