What Techniques Are Used in Catalytic Simulations?
Several computational techniques are employed in catalytic process simulations, including:
1. Density Functional Theory (DFT): This quantum mechanical method is used to investigate the electronic structure of molecular systems, providing insights into reaction mechanisms and energy barriers. 2. Molecular Dynamics (MD): MD simulations help in understanding the dynamic behavior of molecules and their interactions over time. 3. Monte Carlo Simulations: These are used to model the statistical behavior of systems and predict the thermodynamic properties of catalysts. 4. Kinetic Modelling: This involves the use of mathematical models to describe the rates of catalytic reactions and predict the performance of catalysts under different conditions.
