Kraftfelder mit chemischer Genauigkeit für Adsorptionsprozesse
Zusammenfassung der Projektergebnisse
A complete workflow was developed to generate surface-specific force fields for molecule-surface interactions. As a test case, graphene was selected as the surface material. The workflow begins with the generation of a diverse set of small molecular structures. These molecules were subjected to molecular dynamics (MD) simulations in water, producing various molecular conformations. These conformers were then positioned on the graphene surface to calculate their interaction energies with graphene using density functional theory (DFT) calculations. The DFT-calculated interaction energies were subsequently used to train a perceptron model, enabling the development of a surface-specific force field for molecule-surface (graphene) interactions. I had to stop working on the project during this training stage.
