چكيده به لاتين
With the advent of nanoscience and the impact of this science on the structure of composites, it is a good place to study the effects of nanomaterials on high-density composites such as concrete. Eliminating the weaknesses of the microstructure and the nanostructure of composite concrete, which is the most profitable building material, can contribute to the development of this industry. In the meantime, two-dimensional nanoscale materials have a high level of resistance to nanoscale materials. In the nano family, two-dimensional materials include graphene, the strongest natural substance in the world, and mono-layer hexagonal boron nitride, the strongest substance produced by humans in the laboratory. In this research, using the innovations of molecular dynamics simulation and quantum mechanics, studies have been done on the variables affecting the mechanical properties of these two-dimensional nanomaterials and the effect of adding these nanomaterials to the cementitious matrix. Among the cases studied is the behavioral properties of two-dimensional nanoparticles in the cementitious matrix, the energy of inter-molecular interactions and the mechanical properties of simulated nanosized composites. In this process, with the functionalization of two-dimensional nanoparticles, the reinforcement behavior increases significantly by examining the factors affecting the percentage of functional groups, the type of functional groups, the location of functional groups on the two-dimensional nanoscale materials, the optimal behavior of these nanoparticles in the matrix Cement is detected. The results show that the graphene plate does not significantly increase the cementitious composite due to the cement structure's non-interactions. On the other hand, hexagonal boride nitride has a polar tendency in its structure due to the presence of nitrogen in its atomic pattern, which can have electron interactions with the calcium atoms in the cement and has significant effects on the properties of the cement. In the general process of the simulation results, when the functional groups are applied optimally to the surface and sides of the monolayer hexagonal graphene and boron nitride nanoparticles, the reinforcement performance in the cementitious matrix is significantly increased.
