Several computational methods are instrumental in the design and study of nanomaterials:
Density Functional Theory (DFT): This quantum mechanical method is used to investigate the electronic structure of atoms, molecules, and solids. DFT helps in predicting the electronic properties of nanomaterials. Molecular Dynamics (MD): This simulation method studies the physical movements of atoms and molecules, allowing researchers to observe the evolution of nanomaterial structures over time. Monte Carlo Simulations: These are statistical methods used to understand the thermodynamic properties and phase behavior of nanomaterials. Finite Element Analysis (FEA): This method is used to simulate the mechanical behavior of nanostructures, helping in the design of robust nanodevices.
