|
چکیده
|
This study explores a concrete matrix's mechanical and atomic behaviour and a concrete nanocomposite augmented with carbon nanotubes and silica aerogel, employing molecular dynamics simulations using LAMMPS software. The simulations were divided into two main stages: equilibration and mechanical transformation. During the equilibration stage, the designed nanocomposite structures were equilibrated over 10 ns at an initial temperature of 300 K. The results showed that the temperature of the concrete/nanocomposite matrix stabilized around 300 K after the equilibration period, indicating the reliability of the simulation parameters. The kinetic energy of the concrete sample converged to 0.90 kcal/mol, the potential energy settled at -0.81 kcal/mol, and the total energy reached 0.09 kcal/mol, confirming the correct process of atomic modelling and the appropriate definition of interatomic interactions. Following equilibration, the mechanical properties of the structures were evaluated by calculating stress-strain diagrams, ultimate strength, Young's modulus, and strain rate. The initial concrete matrix exhibited a Young's modulus of 6.41 GPa and an ultimate strength of 4.77 MPa. Incorporating carbon nanoparticles significantly enhanced the structural stability, with Young's modulus and ultimate strength increasing to 77.943 GPa and 59.92 MPa, respectively. By optimizing the aerogel nanoparticle content to 5%, the structural uniformity improved, expanding the presence of nanoparticles within the concrete matrix. This optimization resulted in Young's modulus of 35.54 GPa and an ultimate strength of 25.61 MPa.The study also highlighted the significant influence of initial temperature on the mechanical and atomic behaviour of the nanocomposites. Specifically, an increase in temperature was observed to decrease the mechanical and atomic properties of the structures, indicating that thermal conditions play a critical role in the performance of the designed nanostructures. Overall, this research provides a comprehensive understanding of the mechanical enhancement mechanisms in concrete nanocomposites by incorporating carbon nanotubes and silica aerogel, demonstrating the potential for significantly improved structural properties with optimized nanoparticle content and appropriate thermal management.
|