Multi-scale modeling typically involves several steps:
Quantum Mechanical Calculations: At the atomic level, quantum mechanical methods like Density Functional Theory (DFT) are used to study the electronic structure and reaction mechanisms. Molecular Dynamics Simulations: These simulations extend the atomic insights to larger systems, providing information on the behavior of molecules over time. Mesoscopic Modeling: Techniques like kinetic Monte Carlo (kMC) simulations help in understanding the behavior of larger ensembles of molecules. Continuum Models: Finally, continuum models integrate all these details into macroscale predictions, useful for reactor design and process optimization.
